ISF_finder.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 97,
   "metadata": {
    "collapsed": true,
    "pycharm": {
     "name": "#%%\n"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "The autoreload extension is already loaded. To reload it, use:\n",
      "  %reload_ext autoreload\n"
     ]
    }
   ],
   "source": [
    "%load_ext autoreload\n",
    "%autoreload 2\n",
    "import time\n",
    "import os\n",
    "import seaborn as sns\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "import sys\n",
    "\n",
    "# from toolsets.API_gets import complete_smiles\n",
    "from toolsets.search import string_search, num_search\n",
    "\n",
    "from tqdm import tqdm\n",
    "from toolsets.msp_file import read_one_spectrum\n",
    "from toolsets.file_io import read_msp_files, readin_MSDIAL\n",
    "from toolsets.spectra_operations import convert_nist_to_string, convert_string_to_nist, break_spectra, pack_spectra\n",
    "from toolsets.isf_finder import isf_finder\n",
    "from toolsets.spectra_operations import entropy_similarity_default"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "outputs": [],
   "source": [
    "source_dir = '/Users/fanzhoukong/Documents/GitHub/Libgen_data/ISF_finder/ISF-finder_Umich_lipidomics'"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 101,
   "outputs": [],
   "source": [
    "def split_known_unknown(msp):\n",
    "    msp_known = string_search(msp,'NAME','Unknown', reverse=True)\n",
    "    msp_known = msp_known[~msp_known['NAME'].str.contains('riken', case = False)]\n",
    "    msp_unknown = msp[~msp['Comment'].isin(msp_known['Comment'])]\n",
    "    msp_known.reset_index(drop = True, inplace = True)\n",
    "    msp_unknown.reset_index(drop = True, inplace = True)\n",
    "    return (msp_known, msp_unknown)\n"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 106,
   "outputs": [],
   "source": [
    "def split_water_loss(msp_known, compound_pattern='cer'):\n",
    "    msp_water_loss = msp_known[msp_known['NAME'].str.contains(compound_pattern, case=False)]\n",
    "    msp_water_loss=string_search(msp_water_loss,'PRECURSORTYPE','[M+H-H2O]+')\n",
    "    msp_compound = msp_known[~msp_known['Comment'].isin(msp_water_loss['Comment'])]\n",
    "    msp_compound.reset_index(drop = True, inplace = True)\n",
    "    msp_water_loss.reset_index(drop = True, inplace = True)\n",
    "    return (msp_compound, msp_water_loss)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 95,
   "outputs": [],
   "source": [
    "msp_neg =read_msp_files(os.path.join(source_dir, 'Umich_LIPn_202210191434_spectra_0.msp'))\n",
    "msp_pos =read_msp_files(os.path.join(source_dir, 'Umich_LIPp_202210191429_spectra_0.msp'))\n",
    "# txt=readin_MSDIAL(os.path.join(source_dir, 'Umich_LIPn_Height_0_202210191433.txt'))\n",
    "# msp_unknown = string_search(msp, 'NAME','Unknown')\n",
    "# msp_compound = string_search(msp, 'NAME','Unknown', reverse=True)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 182,
   "outputs": [],
   "source": [
    "msp_pos_known, msp_pos_unknown  =split_known_unknown(msp_pos)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 180,
   "outputs": [
    {
     "data": {
      "text/plain": "                                               spectrum  \\\n0     [[43.01834, 191.0], [43.03857, 19.0], [43.0513...   \n1     [[25.34124, 9.0], [25.50242, 29.0], [39.02368,...   \n2     [[55.05426, 67.0], [55.07345, 6.0], [59.07407,...   \n3     [[85.02672, 150.0], [91.05247, 89.0], [172.141...   \n4     [[57.06898, 110.0], [83.04908, 204.0], [83.075...   \n...                                                 ...   \n2057  [[44.05816, 105.0], [44.07877, 7.0], [46.06618...   \n2058  [[88.1126, 776.0], [88.15797, 16.0], [88.47798...   \n2059  [[45.04418, 174.0], [45.0597, 25.0], [64.72608...   \n2060  [[46.0649, 73.0], [60.08251, 74.0], [60.09628,...   \n2061  [[43.05351, 37.0], [60.08028, 132.0], [85.0998...   \n\n                                         NAME  PRECURSORMZ PRECURSORTYPE  \\\n0                                Nicotinamide     123.0551        [M+H]+   \n1                                   Carnitine     162.1133        [M+H]+   \n2                          w/o MS2:Tryptophan     205.0978       [M+Na]+   \n3                                     CAR 4:0     232.1549        [M+H]+   \n4                                     CAR 5:0     246.1608        [M+H]+   \n...                                       ...          ...           ...   \n2057                       w/o MS2:SM 66:2;3O    1166.0670        [M+H]+   \n2058  TG 71:4;2O|TG 18:0_18:1_17:1;O(FA 18:1)    1171.0590      [M+NH4]+   \n2059  TG 72:5;2O|TG 18:1_18:1_18:0;O(FA 18:2)    1183.0560      [M+NH4]+   \n2060  TG 72:4;2O|TG 18:0_18:1_18:2;O(FA 18:0)    1185.0730      [M+NH4]+   \n2061  TG 72:3;2O|TG 18:0_18:1_18:1;O(FA 18:0)    1187.0870      [M+NH4]+   \n\n      RETENTIONTIME Comment  Num Peaks  \\\n0          0.442220     128         29   \n1          0.408440     436         70   \n2          0.421105     884         35   \n3          0.419617    1288          5   \n4          0.414075    1552         12   \n...             ...     ...        ...   \n2057      12.852520   19322         47   \n2058      12.640450   19356         45   \n2059      12.606210   19430        115   \n2060      12.676530   19438        113   \n2061      12.739070   19450         56   \n\n                                                  peaks  \n0     43.01834\\t0.04037201\\n43.03857\\t0.00401606\\n43...  \n1     25.34124\\t0.00030856\\n25.50242\\t0.00099424\\n39...  \n2     55.05426\\t0.02463235\\n55.07345\\t0.00220588\\n59...  \n3     85.02672\\t0.41208791\\n91.05247\\t0.24450549\\n17...  \n4     57.06898\\t0.04826678\\n83.04908\\t0.08951294\\n83...  \n...                                                 ...  \n2057  44.05816\\t0.00503549\\n44.07877\\t0.0003357\\n46....  \n2058  88.1126\\t0.14750048\\n88.15797\\t0.00304125\\n88....  \n2059  45.04418\\t0.01631199\\n45.0597\\t0.00234368\\n64....  \n2060  46.0649\\t0.0057219\\n60.08251\\t0.00580028\\n60.0...  \n2061  43.05351\\t0.00365108\\n60.08028\\t0.01302546\\n85...  \n\n[2062 rows x 8 columns]",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>spectrum</th>\n      <th>NAME</th>\n      <th>PRECURSORMZ</th>\n      <th>PRECURSORTYPE</th>\n      <th>RETENTIONTIME</th>\n      <th>Comment</th>\n      <th>Num Peaks</th>\n      <th>peaks</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>[[43.01834, 191.0], [43.03857, 19.0], [43.0513...</td>\n      <td>Nicotinamide</td>\n      <td>123.0551</td>\n      <td>[M+H]+</td>\n      <td>0.442220</td>\n      <td>128</td>\n      <td>29</td>\n      <td>43.01834\\t0.04037201\\n43.03857\\t0.00401606\\n43...</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>[[25.34124, 9.0], [25.50242, 29.0], [39.02368,...</td>\n      <td>Carnitine</td>\n      <td>162.1133</td>\n      <td>[M+H]+</td>\n      <td>0.408440</td>\n      <td>436</td>\n      <td>70</td>\n      <td>25.34124\\t0.00030856\\n25.50242\\t0.00099424\\n39...</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>[[55.05426, 67.0], [55.07345, 6.0], [59.07407,...</td>\n      <td>w/o MS2:Tryptophan</td>\n      <td>205.0978</td>\n      <td>[M+Na]+</td>\n      <td>0.421105</td>\n      <td>884</td>\n      <td>35</td>\n      <td>55.05426\\t0.02463235\\n55.07345\\t0.00220588\\n59...</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>[[85.02672, 150.0], [91.05247, 89.0], [172.141...</td>\n      <td>CAR 4:0</td>\n      <td>232.1549</td>\n      <td>[M+H]+</td>\n      <td>0.419617</td>\n      <td>1288</td>\n      <td>5</td>\n      <td>85.02672\\t0.41208791\\n91.05247\\t0.24450549\\n17...</td>\n    </tr>\n    <tr>\n      <th>4</th>\n      <td>[[57.06898, 110.0], [83.04908, 204.0], [83.075...</td>\n      <td>CAR 5:0</td>\n      <td>246.1608</td>\n      <td>[M+H]+</td>\n      <td>0.414075</td>\n      <td>1552</td>\n      <td>12</td>\n      <td>57.06898\\t0.04826678\\n83.04908\\t0.08951294\\n83...</td>\n    </tr>\n    <tr>\n      <th>...</th>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n    </tr>\n    <tr>\n      <th>2057</th>\n      <td>[[44.05816, 105.0], [44.07877, 7.0], [46.06618...</td>\n      <td>w/o MS2:SM 66:2;3O</td>\n      <td>1166.0670</td>\n      <td>[M+H]+</td>\n      <td>12.852520</td>\n      <td>19322</td>\n      <td>47</td>\n      <td>44.05816\\t0.00503549\\n44.07877\\t0.0003357\\n46....</td>\n    </tr>\n    <tr>\n      <th>2058</th>\n      <td>[[88.1126, 776.0], [88.15797, 16.0], [88.47798...</td>\n      <td>TG 71:4;2O|TG 18:0_18:1_17:1;O(FA 18:1)</td>\n      <td>1171.0590</td>\n      <td>[M+NH4]+</td>\n      <td>12.640450</td>\n      <td>19356</td>\n      <td>45</td>\n      <td>88.1126\\t0.14750048\\n88.15797\\t0.00304125\\n88....</td>\n    </tr>\n    <tr>\n      <th>2059</th>\n      <td>[[45.04418, 174.0], [45.0597, 25.0], [64.72608...</td>\n      <td>TG 72:5;2O|TG 18:1_18:1_18:0;O(FA 18:2)</td>\n      <td>1183.0560</td>\n      <td>[M+NH4]+</td>\n      <td>12.606210</td>\n      <td>19430</td>\n      <td>115</td>\n      <td>45.04418\\t0.01631199\\n45.0597\\t0.00234368\\n64....</td>\n    </tr>\n    <tr>\n      <th>2060</th>\n      <td>[[46.0649, 73.0], [60.08251, 74.0], [60.09628,...</td>\n      <td>TG 72:4;2O|TG 18:0_18:1_18:2;O(FA 18:0)</td>\n      <td>1185.0730</td>\n      <td>[M+NH4]+</td>\n      <td>12.676530</td>\n      <td>19438</td>\n      <td>113</td>\n      <td>46.0649\\t0.0057219\\n60.08251\\t0.00580028\\n60.0...</td>\n    </tr>\n    <tr>\n      <th>2061</th>\n      <td>[[43.05351, 37.0], [60.08028, 132.0], [85.0998...</td>\n      <td>TG 72:3;2O|TG 18:0_18:1_18:1;O(FA 18:0)</td>\n      <td>1187.0870</td>\n      <td>[M+NH4]+</td>\n      <td>12.739070</td>\n      <td>19450</td>\n      <td>56</td>\n      <td>43.05351\\t0.00365108\\n60.08028\\t0.01302546\\n85...</td>\n    </tr>\n  </tbody>\n</table>\n<p>2062 rows × 8 columns</p>\n</div>"
     },
     "execution_count": 180,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "msp_pos_known"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 183,
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "100%|██████████| 1467/1467 [03:37<00:00,  6.73it/s]\n"
     ]
    }
   ],
   "source": [
    "pos_mode_isf_search = isf_finder(msp_pos_known,msp_pos_unknown , only_precursor_found=False)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 194,
   "outputs": [],
   "source": [
    "pos_mode_isf_search.to_csv(os.path.join(source_dir,'pos_mode_isf_search.csv' ), index = False)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 195,
   "outputs": [
    {
     "data": {
      "text/plain": "                                              isf_NAME  isf_PRECURSORMZ  \\\n0                                              Unknown         211.1933   \n1                                              Unknown         211.1939   \n2                                              Unknown         211.1940   \n3                                              Unknown         211.1940   \n4                                              Unknown         211.1940   \n..                                                 ...              ...   \n355                                            Unknown        1017.9590   \n356  RIKEN P-VS1 ID-18203 from Mouse_Macrophage_WT_...        1076.8410   \n357                                            Unknown        1165.0620   \n358                                            Unknown        1177.0610   \n359                                            Unknown        1193.0890   \n\n    isf_PRECURSORTYPE  isf_RETENTIONTIME isf_Comment  \\\n0              [M+H]+           7.419512         916   \n1              [M+H]+          12.879870         950   \n2              [M+H]+          10.336840         962   \n3              [M+H]+          10.336840         962   \n4              [M+H]+          10.336840         962   \n..                ...                ...         ...   \n355            [M+H]+          12.093490       18439   \n356          [M+2H]2+           5.560737       18843   \n357            [M+H]+          12.874540       19312   \n358            [M+H]+          12.824060       19396   \n359            [M+H]+          12.929040       19500   \n\n                                             isf_peaks  \\\n0    38.96326\\t0.02765648\\n46.06477\\t0.28425868\\n46...   \n1    43.0546\\t0.07972535\\n43.08536\\t0.00295632\\n43....   \n2    41.4744\\t0.00245761\\n43.05365\\t0.02924551\\n46....   \n3    41.4744\\t0.00245761\\n43.05365\\t0.02924551\\n46....   \n4    41.4744\\t0.00245761\\n43.05365\\t0.02924551\\n46....   \n..                                                 ...   \n355  43.05378\\t0.00545455\\n46.06562\\t0.01829037\\n46...   \n356  27.28175\\t0.00040736\\n32.54466\\t0.00169733\\n35...   \n357  43.056\\t0.00458355\\n43.07325\\t0.00069845\\n46.0...   \n358  43.0557\\t0.00703295\\n43.0732\\t0.00034447\\n59.7...   \n359  87.62052\\t0.00340805\\n87.80984\\t0.00235942\\n88...   \n\n                               Compound_NAME  Compound_PRECURSORMZ  \\\n0                 w/o MS2:ST 24:1;O3/16:3;1O              642.5154   \n1                         w/o MS2:SM 66:2;3O             1166.0670   \n2                   w/o MS2:SL 12:0;O/30:0;O              749.6429   \n3              w/o MS2:ST 28:2;O;Hex;FA 26:0              956.8264   \n4          w/o MS2:HexCer 16:1;3O/36:2;(2OH)              962.7984   \n..                                       ...                   ...   \n355                 w/o MS2:TG 8:0_11:0_44:5             1024.9270   \n356                               SM 34:1;2O              725.5587   \n357                       w/o MS2:SM 66:2;3O             1166.0670   \n358  TG 72:3;2O|TG 18:0_18:1_18:1;O(FA 18:0)             1187.0870   \n359                       w/o MS2:SM 66:2;3O             1166.0670   \n\n    Compound_PRECURSORTYPE  Compound_RETENTIONTIME Compound_Comment  \\\n0                   [M+H]+                 7.47990             6963   \n1                   [M+H]+                12.85252            19322   \n2                   [M+H]+                10.36077             9641   \n3                 [M+NH4]+                10.40929            17404   \n4                 [M+NH4]+                10.42479            17506   \n..                     ...                     ...              ...   \n355                 [M+H]+                12.09745            18500   \n356                [M+Na]+                 5.56970             8934   \n357                 [M+H]+                12.85252            19322   \n358               [M+NH4]+                12.73907            19450   \n359                 [M+H]+                12.85252            19322   \n\n                                        Compound_peaks  Entropy_similarity  \\\n0    60.07996\\t0.03724863\\n60.09557\\t0.00457038\\n60...            0.712628   \n1    44.05816\\t0.00503549\\n44.07877\\t0.0003357\\n46....            0.639305   \n2    39.26524\\t0.00619806\\n46.06424\\t0.02746866\\n46...            0.755741   \n3    43.05307\\t0.00463223\\n46.06556\\t0.04126895\\n46...            0.636927   \n4    43.0548\\t0.00951153\\n43.08437\\t0.00029591\\n46....            0.686671   \n..                                                 ...                 ...   \n355  46.06445\\t0.01303761\\n69.34232\\t0.00599431\\n74...            0.727582   \n356  45.03324\\t0.00058848\\n56.05121\\t0.00074737\\n56...            0.612685   \n357  44.05816\\t0.00503549\\n44.07877\\t0.0003357\\n46....            0.787922   \n358  43.05351\\t0.00365108\\n60.08028\\t0.01302546\\n85...            0.628470   \n359  44.05816\\t0.00503549\\n44.07877\\t0.0003357\\n46....            0.658561   \n\n     Precursor_found  \n0              False  \n1              False  \n2              False  \n3              False  \n4              False  \n..               ...  \n355            False  \n356            False  \n357            False  \n358            False  \n359            False  \n\n[360 rows x 14 columns]",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>isf_NAME</th>\n      <th>isf_PRECURSORMZ</th>\n      <th>isf_PRECURSORTYPE</th>\n      <th>isf_RETENTIONTIME</th>\n      <th>isf_Comment</th>\n      <th>isf_peaks</th>\n      <th>Compound_NAME</th>\n      <th>Compound_PRECURSORMZ</th>\n      <th>Compound_PRECURSORTYPE</th>\n      <th>Compound_RETENTIONTIME</th>\n      <th>Compound_Comment</th>\n      <th>Compound_peaks</th>\n      <th>Entropy_similarity</th>\n      <th>Precursor_found</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>Unknown</td>\n      <td>211.1933</td>\n      <td>[M+H]+</td>\n      <td>7.419512</td>\n      <td>916</td>\n      <td>38.96326\\t0.02765648\\n46.06477\\t0.28425868\\n46...</td>\n      <td>w/o MS2:ST 24:1;O3/16:3;1O</td>\n      <td>642.5154</td>\n      <td>[M+H]+</td>\n      <td>7.47990</td>\n      <td>6963</td>\n      <td>60.07996\\t0.03724863\\n60.09557\\t0.00457038\\n60...</td>\n      <td>0.712628</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>Unknown</td>\n      <td>211.1939</td>\n      <td>[M+H]+</td>\n      <td>12.879870</td>\n      <td>950</td>\n      <td>43.0546\\t0.07972535\\n43.08536\\t0.00295632\\n43....</td>\n      <td>w/o MS2:SM 66:2;3O</td>\n      <td>1166.0670</td>\n      <td>[M+H]+</td>\n      <td>12.85252</td>\n      <td>19322</td>\n      <td>44.05816\\t0.00503549\\n44.07877\\t0.0003357\\n46....</td>\n      <td>0.639305</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>Unknown</td>\n      <td>211.1940</td>\n      <td>[M+H]+</td>\n      <td>10.336840</td>\n      <td>962</td>\n      <td>41.4744\\t0.00245761\\n43.05365\\t0.02924551\\n46....</td>\n      <td>w/o MS2:SL 12:0;O/30:0;O</td>\n      <td>749.6429</td>\n      <td>[M+H]+</td>\n      <td>10.36077</td>\n      <td>9641</td>\n      <td>39.26524\\t0.00619806\\n46.06424\\t0.02746866\\n46...</td>\n      <td>0.755741</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>Unknown</td>\n      <td>211.1940</td>\n      <td>[M+H]+</td>\n      <td>10.336840</td>\n      <td>962</td>\n      <td>41.4744\\t0.00245761\\n43.05365\\t0.02924551\\n46....</td>\n      <td>w/o MS2:ST 28:2;O;Hex;FA 26:0</td>\n      <td>956.8264</td>\n      <td>[M+NH4]+</td>\n      <td>10.40929</td>\n      <td>17404</td>\n      <td>43.05307\\t0.00463223\\n46.06556\\t0.04126895\\n46...</td>\n      <td>0.636927</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>4</th>\n      <td>Unknown</td>\n      <td>211.1940</td>\n      <td>[M+H]+</td>\n      <td>10.336840</td>\n      <td>962</td>\n      <td>41.4744\\t0.00245761\\n43.05365\\t0.02924551\\n46....</td>\n      <td>w/o MS2:HexCer 16:1;3O/36:2;(2OH)</td>\n      <td>962.7984</td>\n      <td>[M+NH4]+</td>\n      <td>10.42479</td>\n      <td>17506</td>\n      <td>43.0548\\t0.00951153\\n43.08437\\t0.00029591\\n46....</td>\n      <td>0.686671</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>...</th>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n    </tr>\n    <tr>\n      <th>355</th>\n      <td>Unknown</td>\n      <td>1017.9590</td>\n      <td>[M+H]+</td>\n      <td>12.093490</td>\n      <td>18439</td>\n      <td>43.05378\\t0.00545455\\n46.06562\\t0.01829037\\n46...</td>\n      <td>w/o MS2:TG 8:0_11:0_44:5</td>\n      <td>1024.9270</td>\n      <td>[M+H]+</td>\n      <td>12.09745</td>\n      <td>18500</td>\n      <td>46.06445\\t0.01303761\\n69.34232\\t0.00599431\\n74...</td>\n      <td>0.727582</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>356</th>\n      <td>RIKEN P-VS1 ID-18203 from Mouse_Macrophage_WT_...</td>\n      <td>1076.8410</td>\n      <td>[M+2H]2+</td>\n      <td>5.560737</td>\n      <td>18843</td>\n      <td>27.28175\\t0.00040736\\n32.54466\\t0.00169733\\n35...</td>\n      <td>SM 34:1;2O</td>\n      <td>725.5587</td>\n      <td>[M+Na]+</td>\n      <td>5.56970</td>\n      <td>8934</td>\n      <td>45.03324\\t0.00058848\\n56.05121\\t0.00074737\\n56...</td>\n      <td>0.612685</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>357</th>\n      <td>Unknown</td>\n      <td>1165.0620</td>\n      <td>[M+H]+</td>\n      <td>12.874540</td>\n      <td>19312</td>\n      <td>43.056\\t0.00458355\\n43.07325\\t0.00069845\\n46.0...</td>\n      <td>w/o MS2:SM 66:2;3O</td>\n      <td>1166.0670</td>\n      <td>[M+H]+</td>\n      <td>12.85252</td>\n      <td>19322</td>\n      <td>44.05816\\t0.00503549\\n44.07877\\t0.0003357\\n46....</td>\n      <td>0.787922</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>358</th>\n      <td>Unknown</td>\n      <td>1177.0610</td>\n      <td>[M+H]+</td>\n      <td>12.824060</td>\n      <td>19396</td>\n      <td>43.0557\\t0.00703295\\n43.0732\\t0.00034447\\n59.7...</td>\n      <td>TG 72:3;2O|TG 18:0_18:1_18:1;O(FA 18:0)</td>\n      <td>1187.0870</td>\n      <td>[M+NH4]+</td>\n      <td>12.73907</td>\n      <td>19450</td>\n      <td>43.05351\\t0.00365108\\n60.08028\\t0.01302546\\n85...</td>\n      <td>0.628470</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>359</th>\n      <td>Unknown</td>\n      <td>1193.0890</td>\n      <td>[M+H]+</td>\n      <td>12.929040</td>\n      <td>19500</td>\n      <td>87.62052\\t0.00340805\\n87.80984\\t0.00235942\\n88...</td>\n      <td>w/o MS2:SM 66:2;3O</td>\n      <td>1166.0670</td>\n      <td>[M+H]+</td>\n      <td>12.85252</td>\n      <td>19322</td>\n      <td>44.05816\\t0.00503549\\n44.07877\\t0.0003357\\n46....</td>\n      <td>0.658561</td>\n      <td>False</td>\n    </tr>\n  </tbody>\n</table>\n<p>360 rows × 14 columns</p>\n</div>"
     },
     "execution_count": 195,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pos_mode_isf_search"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "outputs": [
    {
     "ename": "NameError",
     "evalue": "name 'neg_mode_isf_search' is not defined",
     "output_type": "error",
     "traceback": [
      "\u001B[0;31m---------------------------------------------------------------------------\u001B[0m",
      "\u001B[0;31mNameError\u001B[0m                                 Traceback (most recent call last)",
      "Input \u001B[0;32mIn [1]\u001B[0m, in \u001B[0;36m<cell line: 1>\u001B[0;34m()\u001B[0m\n\u001B[0;32m----> 1\u001B[0m \u001B[43mneg_mode_isf_search\u001B[49m\n",
      "\u001B[0;31mNameError\u001B[0m: name 'neg_mode_isf_search' is not defined"
     ]
    }
   ],
   "source": [
    "neg_mode_isf_search"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 187,
   "outputs": [],
   "source": [
    "msp_neg_known, msp_neg_unknown  =split_known_unknown(msp_neg)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 188,
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "100%|██████████| 1614/1614 [07:02<00:00,  3.82it/s]\n"
     ]
    }
   ],
   "source": [
    "neg_mode_isf_search = isf_finder(msp_neg_known,msp_neg_unknown , only_precursor_found=False)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "outputs": [],
   "source": [],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 190,
   "outputs": [],
   "source": [
    "neg_mode_isf_search.to_csv(os.path.join(source_dir, 'neg_mode_isf_search.csv'))"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 186,
   "outputs": [],
   "source": [
    "pos_mode_isf_search.to_csv(os.path.join(source_dir, 'pos_mode_isf_search.csv'))"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 179,
   "outputs": [
    {
     "data": {
      "text/plain": "Empty DataFrame\nColumns: [isf_NAME, isf_PRECURSORMZ, isf_PRECURSORTYPE, isf_RETENTIONTIME, isf_Comment, isf_peaks, Compound_NAME, Compound_PRECURSORMZ, Compound_PRECURSORTYPE, Compound_RETENTIONTIME, Compound_Comment, Compound_peaks, Entropy_similarity, Precursor_found]\nIndex: []",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>isf_NAME</th>\n      <th>isf_PRECURSORMZ</th>\n      <th>isf_PRECURSORTYPE</th>\n      <th>isf_RETENTIONTIME</th>\n      <th>isf_Comment</th>\n      <th>isf_peaks</th>\n      <th>Compound_NAME</th>\n      <th>Compound_PRECURSORMZ</th>\n      <th>Compound_PRECURSORTYPE</th>\n      <th>Compound_RETENTIONTIME</th>\n      <th>Compound_Comment</th>\n      <th>Compound_peaks</th>\n      <th>Entropy_similarity</th>\n      <th>Precursor_found</th>\n    </tr>\n  </thead>\n  <tbody>\n  </tbody>\n</table>\n</div>"
     },
     "execution_count": 179,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pos_mode_isf_search"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 108,
   "outputs": [],
   "source": [
    "msp_compound, msp_water_loss = split_water_loss(msp_pos_known)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 110,
   "outputs": [
    {
     "data": {
      "text/plain": "                                              spectrum  \\\n0    [[80.9469, 111.0], [88.11243, 28.0], [101.0401...   \n1    [[57.06882, 112.0], [60.04371, 199.0], [71.084...   \n2    [[27.55839, 6.0], [66.74819, 6.0], [73.77707, ...   \n3    [[67.05524, 75.0], [80.68571, 13.0], [82.06561...   \n4    [[45.03322, 118.0], [57.06935, 188.0], [111.11...   \n..                                                 ...   \n98   [[114.96134, 16.0], [146.9832, 93.0], [203.053...   \n99   [[28.88815, 109.0], [40.96226, 104.0], [41.037...   \n100  [[45.04476, 210.0], [45.06639, 10.0], [47.7364...   \n101  [[35.86839, 6.0], [44.08289, 9.0], [57.06939, ...   \n102  [[80.20893, 32.0], [81.06973, 201.0], [81.1038...   \n\n                                   NAME  PRECURSORMZ PRECURSORTYPE  \\\n0                           Cer 30:3;4O     492.4052    [M+H-H2O]+   \n1          Cer 32:1;2O|Cer 16:1;2O/16:0     492.4779    [M+H-H2O]+   \n2          Cer 33:1;2O|Cer 17:1;2O/16:0     506.4939    [M+H-H2O]+   \n3          Cer 34:2;2O|Cer 18:2;2O/16:0     518.4928    [M+H-H2O]+   \n4          Cer 34:1;2O|Cer 18:1;2O/16:0     520.5096    [M+H-H2O]+   \n..                                  ...          ...           ...   \n98                       HexCer 46:2;4O     880.7216    [M+H-H2O]+   \n99       Cer 60:5;3O|Cer 24:3;2O/36:2;O     892.8328    [M+H-H2O]+   \n100  HexCer 50:5;2O|HexCer 18:1;2O/32:4     898.7454    [M+H-H2O]+   \n101      Cer 60:2;3O|Cer 18:1;2O/42:1;O     898.8944    [M+H-H2O]+   \n102                         Cer 59:1;4O     902.8884    [M+H-H2O]+   \n\n     RETENTIONTIME Comment  Num Peaks  \\\n0         4.058493    4233         19   \n1         5.798461    4236         49   \n2         6.155385    4385         28   \n3         5.914893    4542         48   \n4         6.521748    4570         25   \n..             ...     ...        ...   \n98        9.374274   14691         35   \n99       11.687300   15206        257   \n100       8.454129   15401         92   \n101      12.411840   15411         64   \n102      12.309290   15546        110   \n\n                                                 peaks  \n0    80.9469\\t0.07092652\\n88.11243\\t0.01789137\\n101...  \n1    57.06882\\t0.01387684\\n60.04371\\t0.02465618\\n71...  \n2    27.55839\\t0.00155925\\n66.74819\\t0.00155925\\n73...  \n3    67.05524\\t0.00704556\\n80.68571\\t0.00122123\\n82...  \n4    45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...  \n..                                                 ...  \n98   114.96134\\t0.0011325\\n146.9832\\t0.00658267\\n20...  \n99   28.88815\\t0.00022144\\n40.96226\\t0.00021129\\n41...  \n100  45.04476\\t0.01837431\\n45.06639\\t0.00087497\\n47...  \n101  35.86839\\t0.00181433\\n44.08289\\t0.0027215\\n57....  \n102  80.20893\\t0.00308761\\n81.06973\\t0.01939406\\n81...  \n\n[103 rows x 8 columns]",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>spectrum</th>\n      <th>NAME</th>\n      <th>PRECURSORMZ</th>\n      <th>PRECURSORTYPE</th>\n      <th>RETENTIONTIME</th>\n      <th>Comment</th>\n      <th>Num Peaks</th>\n      <th>peaks</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>[[80.9469, 111.0], [88.11243, 28.0], [101.0401...</td>\n      <td>Cer 30:3;4O</td>\n      <td>492.4052</td>\n      <td>[M+H-H2O]+</td>\n      <td>4.058493</td>\n      <td>4233</td>\n      <td>19</td>\n      <td>80.9469\\t0.07092652\\n88.11243\\t0.01789137\\n101...</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>[[57.06882, 112.0], [60.04371, 199.0], [71.084...</td>\n      <td>Cer 32:1;2O|Cer 16:1;2O/16:0</td>\n      <td>492.4779</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.798461</td>\n      <td>4236</td>\n      <td>49</td>\n      <td>57.06882\\t0.01387684\\n60.04371\\t0.02465618\\n71...</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>[[27.55839, 6.0], [66.74819, 6.0], [73.77707, ...</td>\n      <td>Cer 33:1;2O|Cer 17:1;2O/16:0</td>\n      <td>506.4939</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.155385</td>\n      <td>4385</td>\n      <td>28</td>\n      <td>27.55839\\t0.00155925\\n66.74819\\t0.00155925\\n73...</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>[[67.05524, 75.0], [80.68571, 13.0], [82.06561...</td>\n      <td>Cer 34:2;2O|Cer 18:2;2O/16:0</td>\n      <td>518.4928</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.914893</td>\n      <td>4542</td>\n      <td>48</td>\n      <td>67.05524\\t0.00704556\\n80.68571\\t0.00122123\\n82...</td>\n    </tr>\n    <tr>\n      <th>4</th>\n      <td>[[45.03322, 118.0], [57.06935, 188.0], [111.11...</td>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>520.5096</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.521748</td>\n      <td>4570</td>\n      <td>25</td>\n      <td>45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...</td>\n    </tr>\n    <tr>\n      <th>...</th>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n    </tr>\n    <tr>\n      <th>98</th>\n      <td>[[114.96134, 16.0], [146.9832, 93.0], [203.053...</td>\n      <td>HexCer 46:2;4O</td>\n      <td>880.7216</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.374274</td>\n      <td>14691</td>\n      <td>35</td>\n      <td>114.96134\\t0.0011325\\n146.9832\\t0.00658267\\n20...</td>\n    </tr>\n    <tr>\n      <th>99</th>\n      <td>[[28.88815, 109.0], [40.96226, 104.0], [41.037...</td>\n      <td>Cer 60:5;3O|Cer 24:3;2O/36:2;O</td>\n      <td>892.8328</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.687300</td>\n      <td>15206</td>\n      <td>257</td>\n      <td>28.88815\\t0.00022144\\n40.96226\\t0.00021129\\n41...</td>\n    </tr>\n    <tr>\n      <th>100</th>\n      <td>[[45.04476, 210.0], [45.06639, 10.0], [47.7364...</td>\n      <td>HexCer 50:5;2O|HexCer 18:1;2O/32:4</td>\n      <td>898.7454</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.454129</td>\n      <td>15401</td>\n      <td>92</td>\n      <td>45.04476\\t0.01837431\\n45.06639\\t0.00087497\\n47...</td>\n    </tr>\n    <tr>\n      <th>101</th>\n      <td>[[35.86839, 6.0], [44.08289, 9.0], [57.06939, ...</td>\n      <td>Cer 60:2;3O|Cer 18:1;2O/42:1;O</td>\n      <td>898.8944</td>\n      <td>[M+H-H2O]+</td>\n      <td>12.411840</td>\n      <td>15411</td>\n      <td>64</td>\n      <td>35.86839\\t0.00181433\\n44.08289\\t0.0027215\\n57....</td>\n    </tr>\n    <tr>\n      <th>102</th>\n      <td>[[80.20893, 32.0], [81.06973, 201.0], [81.1038...</td>\n      <td>Cer 59:1;4O</td>\n      <td>902.8884</td>\n      <td>[M+H-H2O]+</td>\n      <td>12.309290</td>\n      <td>15546</td>\n      <td>110</td>\n      <td>80.20893\\t0.00308761\\n81.06973\\t0.01939406\\n81...</td>\n    </tr>\n  </tbody>\n</table>\n<p>103 rows × 8 columns</p>\n</div>"
     },
     "execution_count": 110,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "msp_water_loss"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 136,
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "100%|██████████| 103/103 [00:12<00:00,  8.54it/s]\n"
     ]
    }
   ],
   "source": [
    "from toolsets.isf_finder import isf_finder\n",
    "isf_result_cer = isf_finder(msp_water_loss, msp_compound)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 189,
   "outputs": [],
   "source": [
    "isf_result_cer.to_csv(os.path.join(source_dir, 'isf_method_validation.csv'))"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 138,
   "outputs": [],
   "source": [
    "test_set_cer_not_found = msp_water_loss[~msp_water_loss['Comment'].isin(isf_result_cer['isf_Comment'])]"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 122,
   "outputs": [
    {
     "data": {
      "text/plain": "39"
     },
     "execution_count": 122,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(isf_result_cer['isf_candidate_Comment'].unique())"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 130,
   "outputs": [
    {
     "data": {
      "text/plain": "                                             spectrum  \\\n0   [[80.9469, 111.0], [88.11243, 28.0], [101.0401...   \n1   [[60.04469, 574.0], [67.0549, 143.0], [93.0700...   \n2   [[36.34042, 5.0], [62.06047, 428.0], [62.09668...   \n3   [[57.06842, 13.0], [86.05955, 138.0], [88.4501...   \n4   [[65.70772, 7.0], [71.29317, 11.0], [96.08858,...   \n..                                                ...   \n59  [[114.96134, 16.0], [146.9832, 93.0], [203.053...   \n60  [[28.88815, 109.0], [40.96226, 104.0], [41.037...   \n61  [[45.04476, 210.0], [45.06639, 10.0], [47.7364...   \n62  [[35.86839, 6.0], [44.08289, 9.0], [57.06939, ...   \n63  [[80.20893, 32.0], [81.06973, 201.0], [81.1038...   \n\n                                  NAME  PRECURSORMZ PRECURSORTYPE  \\\n0                          Cer 30:3;4O     492.4052    [M+H-H2O]+   \n1         Cer 36:1;2O|Cer 18:1;2O/18:0     548.5397    [M+H-H2O]+   \n2       Cer 38:2;3O|Cer 21:1;2O/17:1;O     590.5491    [M+H-H2O]+   \n3       Cer 38:1;3O|Cer 18:1;2O/20:0;O     592.5666    [M+H-H2O]+   \n4         Cer 40:2;2O|Cer 18:1;2O/22:1     602.5868    [M+H-H2O]+   \n..                                 ...          ...           ...   \n59                      HexCer 46:2;4O     880.7216    [M+H-H2O]+   \n60      Cer 60:5;3O|Cer 24:3;2O/36:2;O     892.8328    [M+H-H2O]+   \n61  HexCer 50:5;2O|HexCer 18:1;2O/32:4     898.7454    [M+H-H2O]+   \n62      Cer 60:2;3O|Cer 18:1;2O/42:1;O     898.8944    [M+H-H2O]+   \n63                         Cer 59:1;4O     902.8884    [M+H-H2O]+   \n\n    RETENTIONTIME Comment  Num Peaks  \\\n0        4.058493    4233         19   \n1        6.562250    4990         37   \n2        7.526916    5738         31   \n3        7.390200    5778         34   \n4        7.983387    6003         45   \n..            ...     ...        ...   \n59       9.374274   14691         35   \n60      11.687300   15206        257   \n61       8.454129   15401         92   \n62      12.411840   15411         64   \n63      12.309290   15546        110   \n\n                                                peaks  if_exist  \n0   80.9469\\t0.07092652\\n88.11243\\t0.01789137\\n101...     False  \n1   60.04469\\t0.07654354\\n67.0549\\t0.01906921\\n93....     False  \n2   36.34042\\t0.0004672\\n62.06047\\t0.03999252\\n62....     False  \n3   57.06842\\t0.00331548\\n86.05955\\t0.0351951\\n88....     False  \n4   65.70772\\t0.00121317\\n71.29317\\t0.00190641\\n96...     False  \n..                                                ...       ...  \n59  114.96134\\t0.0011325\\n146.9832\\t0.00658267\\n20...     False  \n60  28.88815\\t0.00022144\\n40.96226\\t0.00021129\\n41...     False  \n61  45.04476\\t0.01837431\\n45.06639\\t0.00087497\\n47...     False  \n62  35.86839\\t0.00181433\\n44.08289\\t0.0027215\\n57....     False  \n63  80.20893\\t0.00308761\\n81.06973\\t0.01939406\\n81...     False  \n\n[64 rows x 9 columns]",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>spectrum</th>\n      <th>NAME</th>\n      <th>PRECURSORMZ</th>\n      <th>PRECURSORTYPE</th>\n      <th>RETENTIONTIME</th>\n      <th>Comment</th>\n      <th>Num Peaks</th>\n      <th>peaks</th>\n      <th>if_exist</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>[[80.9469, 111.0], [88.11243, 28.0], [101.0401...</td>\n      <td>Cer 30:3;4O</td>\n      <td>492.4052</td>\n      <td>[M+H-H2O]+</td>\n      <td>4.058493</td>\n      <td>4233</td>\n      <td>19</td>\n      <td>80.9469\\t0.07092652\\n88.11243\\t0.01789137\\n101...</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>[[60.04469, 574.0], [67.0549, 143.0], [93.0700...</td>\n      <td>Cer 36:1;2O|Cer 18:1;2O/18:0</td>\n      <td>548.5397</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.562250</td>\n      <td>4990</td>\n      <td>37</td>\n      <td>60.04469\\t0.07654354\\n67.0549\\t0.01906921\\n93....</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>[[36.34042, 5.0], [62.06047, 428.0], [62.09668...</td>\n      <td>Cer 38:2;3O|Cer 21:1;2O/17:1;O</td>\n      <td>590.5491</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.526916</td>\n      <td>5738</td>\n      <td>31</td>\n      <td>36.34042\\t0.0004672\\n62.06047\\t0.03999252\\n62....</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>[[57.06842, 13.0], [86.05955, 138.0], [88.4501...</td>\n      <td>Cer 38:1;3O|Cer 18:1;2O/20:0;O</td>\n      <td>592.5666</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.390200</td>\n      <td>5778</td>\n      <td>34</td>\n      <td>57.06842\\t0.00331548\\n86.05955\\t0.0351951\\n88....</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>4</th>\n      <td>[[65.70772, 7.0], [71.29317, 11.0], [96.08858,...</td>\n      <td>Cer 40:2;2O|Cer 18:1;2O/22:1</td>\n      <td>602.5868</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.983387</td>\n      <td>6003</td>\n      <td>45</td>\n      <td>65.70772\\t0.00121317\\n71.29317\\t0.00190641\\n96...</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>...</th>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n    </tr>\n    <tr>\n      <th>59</th>\n      <td>[[114.96134, 16.0], [146.9832, 93.0], [203.053...</td>\n      <td>HexCer 46:2;4O</td>\n      <td>880.7216</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.374274</td>\n      <td>14691</td>\n      <td>35</td>\n      <td>114.96134\\t0.0011325\\n146.9832\\t0.00658267\\n20...</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>60</th>\n      <td>[[28.88815, 109.0], [40.96226, 104.0], [41.037...</td>\n      <td>Cer 60:5;3O|Cer 24:3;2O/36:2;O</td>\n      <td>892.8328</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.687300</td>\n      <td>15206</td>\n      <td>257</td>\n      <td>28.88815\\t0.00022144\\n40.96226\\t0.00021129\\n41...</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>61</th>\n      <td>[[45.04476, 210.0], [45.06639, 10.0], [47.7364...</td>\n      <td>HexCer 50:5;2O|HexCer 18:1;2O/32:4</td>\n      <td>898.7454</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.454129</td>\n      <td>15401</td>\n      <td>92</td>\n      <td>45.04476\\t0.01837431\\n45.06639\\t0.00087497\\n47...</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>62</th>\n      <td>[[35.86839, 6.0], [44.08289, 9.0], [57.06939, ...</td>\n      <td>Cer 60:2;3O|Cer 18:1;2O/42:1;O</td>\n      <td>898.8944</td>\n      <td>[M+H-H2O]+</td>\n      <td>12.411840</td>\n      <td>15411</td>\n      <td>64</td>\n      <td>35.86839\\t0.00181433\\n44.08289\\t0.0027215\\n57....</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>63</th>\n      <td>[[80.20893, 32.0], [81.06973, 201.0], [81.1038...</td>\n      <td>Cer 59:1;4O</td>\n      <td>902.8884</td>\n      <td>[M+H-H2O]+</td>\n      <td>12.309290</td>\n      <td>15546</td>\n      <td>110</td>\n      <td>80.20893\\t0.00308761\\n81.06973\\t0.01939406\\n81...</td>\n      <td>False</td>\n    </tr>\n  </tbody>\n</table>\n<p>64 rows × 9 columns</p>\n</div>"
     },
     "execution_count": 130,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "test_set_cer_not_found"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 133,
   "outputs": [],
   "source": [
    "from toolsets.isf_finder import truncate_msms\n",
    "def evaluate_negatives(test_set_cer_not_found, msp_compound):\n",
    "    if_exist = []\n",
    "    entropy_similarity = []\n",
    "    test_set_cer_not_found.reset_index(inplace=True, drop=True)\n",
    "    for index, row in test_set_cer_not_found.iterrows():\n",
    "        test_candidates = num_search(msp_compound, 'RETENTIONTIME',row['RETENTIONTIME'],direction='between', step = 6/60, inclusion=True )\n",
    "        test_candidates=string_search(test_candidates, 'NAME', row['NAME'])\n",
    "        if len(test_candidates)==0:\n",
    "            if_exist.append(False)\n",
    "            entropy_similarity.append(-1)\n",
    "        else:\n",
    "            if_exist.append(True)\n",
    "            entropy_sim_inner = []\n",
    "            for inner_index, inner_row in test_candidates.iterrows():\n",
    "                entropy_sim_inner.append(entropy_similarity_default(row['peaks'],truncate_msms(inner_row['peaks'], row['PRECURSORMZ'])))\n",
    "            entropy_similarity.append(max(entropy_sim_inner))\n",
    "    test_set_cer_not_found['if_exist']= if_exist\n",
    "    test_set_cer_not_found['entropy_similarity']= entropy_similarity\n",
    "    return (test_set_cer_not_found)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "outputs": [],
   "source": [],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 147,
   "outputs": [],
   "source": [
    "def evaluate_positives(isf_result):\n",
    "    data_tp = pd.DataFrame()\n",
    "    data_fp = pd.DataFrame()\n",
    "    evaluations = []\n",
    "    for isf in isf_result['isf_NAME'].unique():\n",
    "        data_temp = string_search(isf_result,'isf_NAME', isf)\n",
    "        data_temp_compound = string_search(data_temp, 'Compound_NAME', isf)\n",
    "        if len(data_temp_compound)>0:\n",
    "            data_tp=data_tp.append(data_temp)\n",
    "        else:\n",
    "            data_fp=data_fp.append(data_temp)\n",
    "    return (data_tp, data_fp)\n",
    "\n"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 152,
   "outputs": [],
   "source": [
    "def further_cleanup(data_tp):\n",
    "    data_return = pd.DataFrame()\n",
    "    for isf in data_tp['isf_NAME'].unique():\n",
    "        data_temp = string_search(data_tp,'isf_NAME', isf)\n",
    "        data_temp_compound = string_search(data_temp, 'Compound_NAME', isf)\n",
    "        data_return = data_return.append(data_temp_compound)\n",
    "    return (data_return)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 153,
   "outputs": [],
   "source": [
    "data_tp_only=further_cleanup(data_tp)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 158,
   "outputs": [
    {
     "data": {
      "text/plain": "                                isf_NAME  isf_PRECURSORMZ isf_PRECURSORTYPE  \\\n0           Cer 32:1;2O|Cer 16:1;2O/16:0         492.4779        [M+H-H2O]+   \n1           Cer 33:1;2O|Cer 17:1;2O/16:0         506.4939        [M+H-H2O]+   \n2           Cer 34:2;2O|Cer 18:2;2O/16:0         518.4928        [M+H-H2O]+   \n3           Cer 34:1;2O|Cer 18:1;2O/16:0         520.5096        [M+H-H2O]+   \n4           Cer 34:1;2O|Cer 18:1;2O/16:0         520.5096        [M+H-H2O]+   \n..                                   ...              ...               ...   \n62  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O         808.6680        [M+H-H2O]+   \n63  HexCer 42:1;3O|HexCer 18:1;2O/24:0;O         810.6841        [M+H-H2O]+   \n64    HexCer 44:2;2O|HexCer 18:1;2O/26:1         820.7050        [M+H-H2O]+   \n65    HexCer 44:2;2O|HexCer 18:1;2O/26:1         820.7050        [M+H-H2O]+   \n66    HexCer 44:2;2O|HexCer 18:1;2O/26:1         820.7050        [M+H-H2O]+   \n\n    isf_RETENTIONTIME isf_Comment  \\\n0            5.798461        4236   \n1            6.155385        4385   \n2            5.914893        4542   \n3            6.521748        4570   \n4            6.521748        4570   \n..                ...         ...   \n62           7.790556       11726   \n63           8.496704       11819   \n64           8.625407       12206   \n65           8.625407       12206   \n66           8.625407       12206   \n\n                                            isf_peaks  \\\n0   57.06882\\t0.01387684\\n60.04371\\t0.02465618\\n71...   \n1   27.55839\\t0.00155925\\n66.74819\\t0.00155925\\n73...   \n2   67.05524\\t0.00704556\\n80.68571\\t0.00122123\\n82...   \n3   45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...   \n4   45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...   \n..                                                ...   \n62  29.56089\\t9.64e-05\\n43.01842\\t0.00017564\\n43.0...   \n63  28.8228\\t8.184e-05\\n29.43348\\t4.89e-05\\n29.751...   \n64  26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....   \n65  26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....   \n66  26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....   \n\n                           Compound_NAME  Compound_PRECURSORMZ  \\\n0           Cer 32:1;2O|Cer 16:1;2O/16:0              510.4880   \n1           Cer 33:1;2O|Cer 17:1;2O/16:0              524.5045   \n2           Cer 34:2;2O|Cer 18:2;2O/16:0              536.5042   \n3           Cer 34:1;2O|Cer 18:1;2O/16:0              538.5206   \n4     HexCer 36:1;2O|HexCer 18:1;2O/18:0              728.6039   \n..                                   ...                   ...   \n62  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O              826.6780   \n63        Cer 42:1;3O|Cer 18:1;2O/24:0;O              666.6410   \n64          Cer 40:1;2O|Cer 18:1;2O/22:0              622.6137   \n65    HexCer 42:1;2O|HexCer 18:1;2O/24:0              812.6990   \n66    HexCer 44:2;2O|HexCer 18:1;2O/26:1              838.7150   \n\n   Compound_PRECURSORTYPE  Compound_RETENTIONTIME Compound_Comment  \\\n0                  [M+H]+                5.799152             4453   \n1                  [M+H]+                6.154627             4632   \n2                  [M+H]+                5.913251             4797   \n3                  [M+H]+                6.522254             4843   \n4                  [M+H]+                6.568336             9036   \n..                    ...                     ...              ...   \n62                 [M+H]+                7.794815            12474   \n63                 [M+H]+                8.497801             7534   \n64                 [M+H]+                8.684034             6462   \n65                 [M+H]+                8.675859            11900   \n66                 [M+H]+                8.625877            12964   \n\n                                       Compound_peaks  Entropy_similarity  \\\n0   38.96334\\t0.00489191\\n38.99703\\t0.00014646\\n46...            0.795114   \n1   30.03276\\t0.00123173\\n43.05368\\t6.972e-05\\n46....            0.678992   \n2   30.41305\\t0.00522317\\n67.05316\\t0.00884378\\n67...            0.698308   \n3   37.86623\\t0.00010456\\n55.05582\\t0.00093429\\n56...            0.795452   \n4   41.03971\\t0.00039408\\n43.01847\\t0.00037862\\n43...            0.689715   \n..                                                ...                 ...   \n62  38.89786\\t5.071e-05\\n39.61248\\t4.837e-05\\n41.0...            0.943155   \n63  41.03878\\t0.00104125\\n55.05135\\t0.0023315\\n55....            0.747045   \n64  60.04042\\t0.00635295\\n71.08508\\t0.00095575\\n73...            0.607584   \n65  43.01873\\t0.00045446\\n43.05289\\t0.00145634\\n43...            0.657006   \n66  39.21282\\t0.00014495\\n41.03755\\t0.00028001\\n41...            0.827168   \n\n    Precursor_found  \n0              True  \n1              True  \n2              True  \n3              True  \n4             False  \n..              ...  \n62             True  \n63            False  \n64            False  \n65            False  \n66             True  \n\n[67 rows x 14 columns]",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>isf_NAME</th>\n      <th>isf_PRECURSORMZ</th>\n      <th>isf_PRECURSORTYPE</th>\n      <th>isf_RETENTIONTIME</th>\n      <th>isf_Comment</th>\n      <th>isf_peaks</th>\n      <th>Compound_NAME</th>\n      <th>Compound_PRECURSORMZ</th>\n      <th>Compound_PRECURSORTYPE</th>\n      <th>Compound_RETENTIONTIME</th>\n      <th>Compound_Comment</th>\n      <th>Compound_peaks</th>\n      <th>Entropy_similarity</th>\n      <th>Precursor_found</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>Cer 32:1;2O|Cer 16:1;2O/16:0</td>\n      <td>492.4779</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.798461</td>\n      <td>4236</td>\n      <td>57.06882\\t0.01387684\\n60.04371\\t0.02465618\\n71...</td>\n      <td>Cer 32:1;2O|Cer 16:1;2O/16:0</td>\n      <td>510.4880</td>\n      <td>[M+H]+</td>\n      <td>5.799152</td>\n      <td>4453</td>\n      <td>38.96334\\t0.00489191\\n38.99703\\t0.00014646\\n46...</td>\n      <td>0.795114</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>Cer 33:1;2O|Cer 17:1;2O/16:0</td>\n      <td>506.4939</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.155385</td>\n      <td>4385</td>\n      <td>27.55839\\t0.00155925\\n66.74819\\t0.00155925\\n73...</td>\n      <td>Cer 33:1;2O|Cer 17:1;2O/16:0</td>\n      <td>524.5045</td>\n      <td>[M+H]+</td>\n      <td>6.154627</td>\n      <td>4632</td>\n      <td>30.03276\\t0.00123173\\n43.05368\\t6.972e-05\\n46....</td>\n      <td>0.678992</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>Cer 34:2;2O|Cer 18:2;2O/16:0</td>\n      <td>518.4928</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.914893</td>\n      <td>4542</td>\n      <td>67.05524\\t0.00704556\\n80.68571\\t0.00122123\\n82...</td>\n      <td>Cer 34:2;2O|Cer 18:2;2O/16:0</td>\n      <td>536.5042</td>\n      <td>[M+H]+</td>\n      <td>5.913251</td>\n      <td>4797</td>\n      <td>30.41305\\t0.00522317\\n67.05316\\t0.00884378\\n67...</td>\n      <td>0.698308</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>520.5096</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.521748</td>\n      <td>4570</td>\n      <td>45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...</td>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>538.5206</td>\n      <td>[M+H]+</td>\n      <td>6.522254</td>\n      <td>4843</td>\n      <td>37.86623\\t0.00010456\\n55.05582\\t0.00093429\\n56...</td>\n      <td>0.795452</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>4</th>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>520.5096</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.521748</td>\n      <td>4570</td>\n      <td>45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...</td>\n      <td>HexCer 36:1;2O|HexCer 18:1;2O/18:0</td>\n      <td>728.6039</td>\n      <td>[M+H]+</td>\n      <td>6.568336</td>\n      <td>9036</td>\n      <td>41.03971\\t0.00039408\\n43.01847\\t0.00037862\\n43...</td>\n      <td>0.689715</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>...</th>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n    </tr>\n    <tr>\n      <th>62</th>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>808.6680</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.790556</td>\n      <td>11726</td>\n      <td>29.56089\\t9.64e-05\\n43.01842\\t0.00017564\\n43.0...</td>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>826.6780</td>\n      <td>[M+H]+</td>\n      <td>7.794815</td>\n      <td>12474</td>\n      <td>38.89786\\t5.071e-05\\n39.61248\\t4.837e-05\\n41.0...</td>\n      <td>0.943155</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>63</th>\n      <td>HexCer 42:1;3O|HexCer 18:1;2O/24:0;O</td>\n      <td>810.6841</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.496704</td>\n      <td>11819</td>\n      <td>28.8228\\t8.184e-05\\n29.43348\\t4.89e-05\\n29.751...</td>\n      <td>Cer 42:1;3O|Cer 18:1;2O/24:0;O</td>\n      <td>666.6410</td>\n      <td>[M+H]+</td>\n      <td>8.497801</td>\n      <td>7534</td>\n      <td>41.03878\\t0.00104125\\n55.05135\\t0.0023315\\n55....</td>\n      <td>0.747045</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>64</th>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....</td>\n      <td>Cer 40:1;2O|Cer 18:1;2O/22:0</td>\n      <td>622.6137</td>\n      <td>[M+H]+</td>\n      <td>8.684034</td>\n      <td>6462</td>\n      <td>60.04042\\t0.00635295\\n71.08508\\t0.00095575\\n73...</td>\n      <td>0.607584</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>65</th>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....</td>\n      <td>HexCer 42:1;2O|HexCer 18:1;2O/24:0</td>\n      <td>812.6990</td>\n      <td>[M+H]+</td>\n      <td>8.675859</td>\n      <td>11900</td>\n      <td>43.01873\\t0.00045446\\n43.05289\\t0.00145634\\n43...</td>\n      <td>0.657006</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>66</th>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....</td>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>838.7150</td>\n      <td>[M+H]+</td>\n      <td>8.625877</td>\n      <td>12964</td>\n      <td>39.21282\\t0.00014495\\n41.03755\\t0.00028001\\n41...</td>\n      <td>0.827168</td>\n      <td>True</td>\n    </tr>\n  </tbody>\n</table>\n<p>67 rows × 14 columns</p>\n</div>"
     },
     "execution_count": 158,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "isf_result_cer"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "outputs": [],
   "source": [],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 157,
   "outputs": [
    {
     "data": {
      "text/plain": "32"
     },
     "execution_count": 157,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(isf_result_cer['isf_NAME'].unique())"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 154,
   "outputs": [
    {
     "data": {
      "text/plain": "                                isf_NAME  isf_PRECURSORMZ isf_PRECURSORTYPE  \\\n0           Cer 32:1;2O|Cer 16:1;2O/16:0         492.4779        [M+H-H2O]+   \n1           Cer 33:1;2O|Cer 17:1;2O/16:0         506.4939        [M+H-H2O]+   \n2           Cer 34:2;2O|Cer 18:2;2O/16:0         518.4928        [M+H-H2O]+   \n3           Cer 34:1;2O|Cer 18:1;2O/16:0         520.5096        [M+H-H2O]+   \n5           Cer 35:1;2O|Cer 19:1;2O/16:0         534.5250        [M+H-H2O]+   \n6           Cer 36:2;2O|Cer 18:2;2O/18:0         546.5251        [M+H-H2O]+   \n7           Cer 36:1;2O|Cer 18:1;2O/18:0         548.5410        [M+H-H2O]+   \n10          Cer 37:1;2O|Cer 19:1;2O/18:0         562.5566        [M+H-H2O]+   \n11          Cer 38:2;2O|Cer 18:2;2O/20:0         574.5543        [M+H-H2O]+   \n12          Cer 38:1;2O|Cer 20:1;2O/18:0         576.5718        [M+H-H2O]+   \n13          Cer 39:1;2O|Cer 16:1;2O/23:0         590.5878        [M+H-H2O]+   \n14          Cer 40:2;2O|Cer 18:2;2O/22:0         602.5865        [M+H-H2O]+   \n16          Cer 40:1;2O|Cer 18:1;2O/22:0         604.6035        [M+H-H2O]+   \n19          Cer 41:2;2O|Cer 18:2;2O/23:0         616.6028        [M+H-H2O]+   \n20          Cer 41:1;2O|Cer 18:1;2O/23:0         618.6194        [M+H-H2O]+   \n21          Cer 42:2;2O|Cer 18:1;2O/24:1         630.6192        [M+H-H2O]+   \n24          Cer 42:2;2O|Cer 18:1;2O/24:1         630.6207        [M+H-H2O]+   \n27          Cer 42:1;2O|Cer 18:1;2O/24:0         632.6343        [M+H-H2O]+   \n32          Cer 43:1;2O|Cer 19:1;2O/24:0         646.6510        [M+H-H2O]+   \n33          Cer 44:1;2O|Cer 20:1;2O/24:0         660.6655        [M+H-H2O]+   \n34        Cer 43:1;3O|Cer 18:1;2O/25:0;O         662.6440        [M+H-H2O]+   \n35        Cer 44:2;3O|Cer 18:1;2O/26:1;O         674.6451        [M+H-H2O]+   \n39          Cer 45:1;2O|Cer 20:1;2O/25:0         674.6812        [M+H-H2O]+   \n41    HexCer 36:1;2O|HexCer 18:1;2O/18:0         710.5934        [M+H-H2O]+   \n44    HexCer 40:1;2O|HexCer 18:1;2O/22:0         766.6572        [M+H-H2O]+   \n49  HexCer 40:1;3O|HexCer 18:1;2O/22:0;O         782.6508        [M+H-H2O]+   \n50    HexCer 42:2;2O|HexCer 18:1;2O/24:1         792.6721        [M+H-H2O]+   \n54    HexCer 42:2;2O|HexCer 18:1;2O/24:1         792.6734        [M+H-H2O]+   \n56    HexCer 42:1;2O|HexCer 18:1;2O/24:0         794.6886        [M+H-H2O]+   \n58  HexCer 41:1;3O|HexCer 18:1;2O/23:0;O         796.6675        [M+H-H2O]+   \n59  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O         808.6673        [M+H-H2O]+   \n62  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O         808.6680        [M+H-H2O]+   \n66    HexCer 44:2;2O|HexCer 18:1;2O/26:1         820.7050        [M+H-H2O]+   \n\n    isf_RETENTIONTIME isf_Comment  \\\n0            5.798461        4236   \n1            6.155385        4385   \n2            5.914893        4542   \n3            6.521748        4570   \n5            6.884373        4763   \n6            6.645620        4962   \n7            7.261911        4993   \n10           7.505844        5221   \n11           7.372484        5436   \n12           7.997074        5498   \n13           8.352476        5741   \n14           8.082455        6001   \n16           8.684995        6076   \n19           8.436681        6344   \n20           9.016577        6383   \n21           8.656844        6669   \n24           7.969444        6671   \n27           9.331990        6737   \n32           9.543724        7075   \n33           9.918159        7409   \n34           8.853613        7441   \n35           8.457496        7719   \n39          10.188910        7724   \n41           6.566383        8568   \n44           8.006468       10175   \n49           7.819222       10712   \n50           6.878022       11073   \n54           7.976888       11074   \n56           8.677242       11158   \n58           8.157617       11237   \n59           6.753980       11724   \n62           7.790556       11726   \n66           8.625407       12206   \n\n                                            isf_peaks  \\\n0   57.06882\\t0.01387684\\n60.04371\\t0.02465618\\n71...   \n1   27.55839\\t0.00155925\\n66.74819\\t0.00155925\\n73...   \n2   67.05524\\t0.00704556\\n80.68571\\t0.00122123\\n82...   \n3   45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...   \n5   43.05419\\t0.01098901\\n50.51033\\t0.0008311\\n56....   \n6   56.04802\\t0.02704589\\n56.06617\\t0.00191939\\n88...   \n7   36.34868\\t8.551e-05\\n41.03781\\t0.00012399\\n43....   \n10  38.96527\\t0.00418545\\n46.06636\\t0.01625885\\n46...   \n11  60.04437\\t0.02755566\\n69.06776\\t0.00836511\\n69...   \n12  56.04987\\t0.00819582\\n56.09683\\t0.00012585\\n57...   \n13  55.05446\\t0.0117335\\n55.08654\\t0.00037411\\n57....   \n14  36.78151\\t0.00027742\\n56.05012\\t0.01009821\\n57...   \n16  60.0428\\t0.04167435\\n60.07937\\t0.0012908\\n83.0...   \n19  27.19147\\t0.00352855\\n31.65111\\t0.00044107\\n43...   \n20  35.20171\\t0.00033624\\n55.05093\\t0.00489949\\n55...   \n21  43.05457\\t0.00229061\\n43.0733\\t0.00019382\\n43....   \n24  43.05554\\t0.00259451\\n60.04461\\t0.01575241\\n60...   \n27  56.04886\\t0.00433809\\n57.07135\\t0.00400224\\n60...   \n32  55.05315\\t0.00314299\\n55.06837\\t0.00058106\\n57...   \n33  60.03891\\t0.01223713\\n81.06599\\t0.00942712\\n88...   \n34  54.45121\\t0.00230387\\n60.04451\\t0.03092033\\n60...   \n35  29.36961\\t0.00045064\\n55.05428\\t0.00538267\\n55...   \n39  32.47549\\t0.00307272\\n57.06875\\t0.04131103\\n64...   \n41  43.05503\\t0.00191373\\n43.07623\\t0.00011575\\n55...   \n44  33.33054\\t5.737e-05\\n43.01849\\t0.00213087\\n43....   \n49  32.77817\\t4.232e-05\\n36.4912\\t3.366e-05\\n39.13...   \n50  38.96317\\t0.00057695\\n44.1397\\t0.00026757\\n45....   \n54  41.04015\\t0.00043595\\n41.45441\\t0.00018874\\n43...   \n56  43.05358\\t0.00017554\\n44.04753\\t0.00046369\\n55...   \n58  43.0175\\t0.00038277\\n43.03069\\t0.00040528\\n43....   \n59  56.04818\\t0.00279832\\n56.08145\\t0.00018655\\n57...   \n62  29.56089\\t9.64e-05\\n43.01842\\t0.00017564\\n43.0...   \n66  26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....   \n\n                           Compound_NAME  Compound_PRECURSORMZ  \\\n0           Cer 32:1;2O|Cer 16:1;2O/16:0              510.4880   \n1           Cer 33:1;2O|Cer 17:1;2O/16:0              524.5045   \n2           Cer 34:2;2O|Cer 18:2;2O/16:0              536.5042   \n3           Cer 34:1;2O|Cer 18:1;2O/16:0              538.5206   \n5           Cer 35:1;2O|Cer 19:1;2O/16:0              552.5356   \n6           Cer 36:2;2O|Cer 18:2;2O/18:0              564.5355   \n7           Cer 36:1;2O|Cer 18:1;2O/18:0              566.5516   \n10          Cer 37:1;2O|Cer 19:1;2O/18:0              580.5675   \n11          Cer 38:2;2O|Cer 18:2;2O/20:0              592.5660   \n12          Cer 38:1;2O|Cer 20:1;2O/18:0              594.5827   \n13          Cer 39:1;2O|Cer 16:1;2O/23:0              608.5985   \n14          Cer 40:2;2O|Cer 18:2;2O/22:0              620.5974   \n16          Cer 40:1;2O|Cer 18:1;2O/22:0              622.6137   \n19          Cer 41:2;2O|Cer 18:2;2O/23:0              634.6131   \n20          Cer 41:1;2O|Cer 18:1;2O/23:0              636.6301   \n21          Cer 42:2;2O|Cer 18:1;2O/24:1              648.6302   \n24          Cer 42:2;2O|Cer 18:1;2O/24:1              648.6296   \n27          Cer 42:1;2O|Cer 18:1;2O/24:0              650.6461   \n32          Cer 43:1;2O|Cer 19:1;2O/24:0              664.6613   \n33          Cer 44:1;2O|Cer 20:1;2O/24:0              678.6766   \n34        Cer 43:1;3O|Cer 18:1;2O/25:0;O              680.6582   \n35        Cer 44:2;3O|Cer 18:1;2O/26:1;O              692.6553   \n39          Cer 45:1;2O|Cer 20:1;2O/25:0              692.6917   \n41    HexCer 36:1;2O|HexCer 18:1;2O/18:0              728.6039   \n44    HexCer 40:1;2O|HexCer 18:1;2O/22:0              784.6677   \n49  HexCer 40:1;3O|HexCer 18:1;2O/22:0;O              800.6615   \n50    HexCer 42:2;2O|HexCer 18:1;2O/24:1              810.6830   \n54    HexCer 42:2;2O|HexCer 18:1;2O/24:1              810.6844   \n56    HexCer 42:1;2O|HexCer 18:1;2O/24:0              812.6990   \n58  HexCer 41:1;3O|HexCer 18:1;2O/23:0;O              814.6828   \n59  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O              826.6772   \n62  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O              826.6780   \n66    HexCer 44:2;2O|HexCer 18:1;2O/26:1              838.7150   \n\n   Compound_PRECURSORTYPE  Compound_RETENTIONTIME Compound_Comment  \\\n0                  [M+H]+                5.799152             4453   \n1                  [M+H]+                6.154627             4632   \n2                  [M+H]+                5.913251             4797   \n3                  [M+H]+                6.522254             4843   \n5                  [M+H]+                6.874583             5082   \n6                  [M+H]+                6.644971             5263   \n7                  [M+H]+                7.262274             5300   \n10                 [M+H]+                7.503470             5577   \n11                 [M+H]+                7.356333             5776   \n12                 [M+H]+                7.997410             5812   \n13                 [M+H]+                8.352654             6165   \n14                 [M+H]+                8.085923             6429   \n16                 [M+H]+                8.684034             6462   \n19                 [M+H]+                8.436006             6775   \n20                 [M+H]+                9.017148             6812   \n21                 [M+H]+                8.654634             7117   \n24                 [M+H]+                7.969444             7116   \n27                 [M+H]+                9.332531             7157   \n32                 [M+H]+                9.542052             7494   \n33                 [M+H]+                9.924970             7800   \n34                 [M+H]+                8.820296             7833   \n35                 [M+H]+                8.455118             8118   \n39                 [M+H]+               10.190190             8128   \n41                 [M+H]+                6.568336             9036   \n44                 [M+H]+                8.015249            10790   \n49                 [M+H]+                7.818092            11418   \n50                 [M+H]+                6.878022            11817   \n54                 [M+H]+                7.975537            11820   \n56                 [M+H]+                8.675859            11900   \n58                 [M+H]+                8.176950            11965   \n59                 [M+H]+                6.756075            12473   \n62                 [M+H]+                7.794815            12474   \n66                 [M+H]+                8.625877            12964   \n\n                                       Compound_peaks  Entropy_similarity  \\\n0   38.96334\\t0.00489191\\n38.99703\\t0.00014646\\n46...            0.795114   \n1   30.03276\\t0.00123173\\n43.05368\\t6.972e-05\\n46....            0.678992   \n2   30.41305\\t0.00522317\\n67.05316\\t0.00884378\\n67...            0.698308   \n3   37.86623\\t0.00010456\\n55.05582\\t0.00093429\\n56...            0.795452   \n5   25.90779\\t0.00021005\\n32.15372\\t0.00024506\\n32...            0.812092   \n6   56.29996\\t0.00049838\\n57.03449\\t0.00422696\\n57...            0.694532   \n7   38.96412\\t0.00121861\\n38.97581\\t0.00016332\\n56...            0.871733   \n10  45.04551\\t0.02258926\\n45.08066\\t0.00145737\\n67...            0.649125   \n11  52.59546\\t0.00035528\\n56.04913\\t0.01225722\\n56...            0.720043   \n12  42.32231\\t0.00059177\\n57.06936\\t0.00526365\\n58...            0.853455   \n13  57.2304\\t0.00178587\\n60.04553\\t0.04167021\\n60....            0.828411   \n14  60.0442\\t0.01421177\\n60.0813\\t0.00027243\\n80.9...            0.775734   \n16  60.04042\\t0.00635295\\n71.08508\\t0.00095575\\n73...            0.677009   \n19  53.65172\\t0.00052973\\n56.04893\\t0.00216307\\n57...            0.754623   \n20  67.05275\\t0.01668492\\n67.08744\\t0.00092694\\n85...            0.792259   \n21  33.01247\\t9.975e-05\\n33.88058\\t0.00019951\\n45....            0.834467   \n24  102.23128\\t0.00135205\\n105.06361\\t0.00956838\\n...            0.618064   \n27  30.23444\\t0.0004147\\n56.04942\\t0.00484374\\n56....            0.892229   \n32  56.04905\\t0.00152837\\n57.07076\\t0.00376215\\n57...            0.890265   \n33  35.08009\\t0.00045563\\n43.05442\\t0.00570877\\n43...            0.848336   \n34  45.04465\\t0.01105912\\n45.07368\\t0.00053169\\n67...            0.699601   \n35  42.58962\\t0.0006198\\n60.04438\\t0.00237591\\n60....            0.826236   \n39  81.06773\\t0.01925722\\n85.11775\\t0.00154746\\n88...            0.612160   \n41  41.03971\\t0.00039408\\n43.01847\\t0.00037862\\n43...            0.869665   \n44  34.99379\\t6.305e-05\\n41.94608\\t0.00014712\\n43....            0.847794   \n49  30.03371\\t0.00037189\\n37.96911\\t3.041e-05\\n43....            0.906923   \n50  44.0514\\t0.00023378\\n45.9155\\t6.466e-05\\n58.06...            0.862477   \n54  41.03872\\t0.0001204\\n43.01831\\t0.00017964\\n43....            0.897834   \n56  43.01873\\t0.00045446\\n43.05289\\t0.00145634\\n43...            0.917260   \n58  29.72099\\t0.00010798\\n43.05451\\t0.00025327\\n44...            0.832111   \n59  43.05407\\t0.00241847\\n43.07323\\t0.0001782\\n43....            0.860416   \n62  38.89786\\t5.071e-05\\n39.61248\\t4.837e-05\\n41.0...            0.943155   \n66  39.21282\\t0.00014495\\n41.03755\\t0.00028001\\n41...            0.827168   \n\n    Precursor_found  \n0              True  \n1              True  \n2              True  \n3              True  \n5              True  \n6              True  \n7              True  \n10             True  \n11             True  \n12             True  \n13             True  \n14             True  \n16             True  \n19             True  \n20             True  \n21             True  \n24             True  \n27             True  \n32             True  \n33             True  \n34             True  \n35             True  \n39             True  \n41             True  \n44             True  \n49             True  \n50             True  \n54             True  \n56             True  \n58             True  \n59             True  \n62             True  \n66             True  ",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>isf_NAME</th>\n      <th>isf_PRECURSORMZ</th>\n      <th>isf_PRECURSORTYPE</th>\n      <th>isf_RETENTIONTIME</th>\n      <th>isf_Comment</th>\n      <th>isf_peaks</th>\n      <th>Compound_NAME</th>\n      <th>Compound_PRECURSORMZ</th>\n      <th>Compound_PRECURSORTYPE</th>\n      <th>Compound_RETENTIONTIME</th>\n      <th>Compound_Comment</th>\n      <th>Compound_peaks</th>\n      <th>Entropy_similarity</th>\n      <th>Precursor_found</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>Cer 32:1;2O|Cer 16:1;2O/16:0</td>\n      <td>492.4779</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.798461</td>\n      <td>4236</td>\n      <td>57.06882\\t0.01387684\\n60.04371\\t0.02465618\\n71...</td>\n      <td>Cer 32:1;2O|Cer 16:1;2O/16:0</td>\n      <td>510.4880</td>\n      <td>[M+H]+</td>\n      <td>5.799152</td>\n      <td>4453</td>\n      <td>38.96334\\t0.00489191\\n38.99703\\t0.00014646\\n46...</td>\n      <td>0.795114</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>Cer 33:1;2O|Cer 17:1;2O/16:0</td>\n      <td>506.4939</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.155385</td>\n      <td>4385</td>\n      <td>27.55839\\t0.00155925\\n66.74819\\t0.00155925\\n73...</td>\n      <td>Cer 33:1;2O|Cer 17:1;2O/16:0</td>\n      <td>524.5045</td>\n      <td>[M+H]+</td>\n      <td>6.154627</td>\n      <td>4632</td>\n      <td>30.03276\\t0.00123173\\n43.05368\\t6.972e-05\\n46....</td>\n      <td>0.678992</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>Cer 34:2;2O|Cer 18:2;2O/16:0</td>\n      <td>518.4928</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.914893</td>\n      <td>4542</td>\n      <td>67.05524\\t0.00704556\\n80.68571\\t0.00122123\\n82...</td>\n      <td>Cer 34:2;2O|Cer 18:2;2O/16:0</td>\n      <td>536.5042</td>\n      <td>[M+H]+</td>\n      <td>5.913251</td>\n      <td>4797</td>\n      <td>30.41305\\t0.00522317\\n67.05316\\t0.00884378\\n67...</td>\n      <td>0.698308</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>520.5096</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.521748</td>\n      <td>4570</td>\n      <td>45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...</td>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>538.5206</td>\n      <td>[M+H]+</td>\n      <td>6.522254</td>\n      <td>4843</td>\n      <td>37.86623\\t0.00010456\\n55.05582\\t0.00093429\\n56...</td>\n      <td>0.795452</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>5</th>\n      <td>Cer 35:1;2O|Cer 19:1;2O/16:0</td>\n      <td>534.5250</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.884373</td>\n      <td>4763</td>\n      <td>43.05419\\t0.01098901\\n50.51033\\t0.0008311\\n56....</td>\n      <td>Cer 35:1;2O|Cer 19:1;2O/16:0</td>\n      <td>552.5356</td>\n      <td>[M+H]+</td>\n      <td>6.874583</td>\n      <td>5082</td>\n      <td>25.90779\\t0.00021005\\n32.15372\\t0.00024506\\n32...</td>\n      <td>0.812092</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>6</th>\n      <td>Cer 36:2;2O|Cer 18:2;2O/18:0</td>\n      <td>546.5251</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.645620</td>\n      <td>4962</td>\n      <td>56.04802\\t0.02704589\\n56.06617\\t0.00191939\\n88...</td>\n      <td>Cer 36:2;2O|Cer 18:2;2O/18:0</td>\n      <td>564.5355</td>\n      <td>[M+H]+</td>\n      <td>6.644971</td>\n      <td>5263</td>\n      <td>56.29996\\t0.00049838\\n57.03449\\t0.00422696\\n57...</td>\n      <td>0.694532</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>7</th>\n      <td>Cer 36:1;2O|Cer 18:1;2O/18:0</td>\n      <td>548.5410</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.261911</td>\n      <td>4993</td>\n      <td>36.34868\\t8.551e-05\\n41.03781\\t0.00012399\\n43....</td>\n      <td>Cer 36:1;2O|Cer 18:1;2O/18:0</td>\n      <td>566.5516</td>\n      <td>[M+H]+</td>\n      <td>7.262274</td>\n      <td>5300</td>\n      <td>38.96412\\t0.00121861\\n38.97581\\t0.00016332\\n56...</td>\n      <td>0.871733</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>10</th>\n      <td>Cer 37:1;2O|Cer 19:1;2O/18:0</td>\n      <td>562.5566</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.505844</td>\n      <td>5221</td>\n      <td>38.96527\\t0.00418545\\n46.06636\\t0.01625885\\n46...</td>\n      <td>Cer 37:1;2O|Cer 19:1;2O/18:0</td>\n      <td>580.5675</td>\n      <td>[M+H]+</td>\n      <td>7.503470</td>\n      <td>5577</td>\n      <td>45.04551\\t0.02258926\\n45.08066\\t0.00145737\\n67...</td>\n      <td>0.649125</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>11</th>\n      <td>Cer 38:2;2O|Cer 18:2;2O/20:0</td>\n      <td>574.5543</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.372484</td>\n      <td>5436</td>\n      <td>60.04437\\t0.02755566\\n69.06776\\t0.00836511\\n69...</td>\n      <td>Cer 38:2;2O|Cer 18:2;2O/20:0</td>\n      <td>592.5660</td>\n      <td>[M+H]+</td>\n      <td>7.356333</td>\n      <td>5776</td>\n      <td>52.59546\\t0.00035528\\n56.04913\\t0.01225722\\n56...</td>\n      <td>0.720043</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>12</th>\n      <td>Cer 38:1;2O|Cer 20:1;2O/18:0</td>\n      <td>576.5718</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.997074</td>\n      <td>5498</td>\n      <td>56.04987\\t0.00819582\\n56.09683\\t0.00012585\\n57...</td>\n      <td>Cer 38:1;2O|Cer 20:1;2O/18:0</td>\n      <td>594.5827</td>\n      <td>[M+H]+</td>\n      <td>7.997410</td>\n      <td>5812</td>\n      <td>42.32231\\t0.00059177\\n57.06936\\t0.00526365\\n58...</td>\n      <td>0.853455</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>13</th>\n      <td>Cer 39:1;2O|Cer 16:1;2O/23:0</td>\n      <td>590.5878</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.352476</td>\n      <td>5741</td>\n      <td>55.05446\\t0.0117335\\n55.08654\\t0.00037411\\n57....</td>\n      <td>Cer 39:1;2O|Cer 16:1;2O/23:0</td>\n      <td>608.5985</td>\n      <td>[M+H]+</td>\n      <td>8.352654</td>\n      <td>6165</td>\n      <td>57.2304\\t0.00178587\\n60.04553\\t0.04167021\\n60....</td>\n      <td>0.828411</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>14</th>\n      <td>Cer 40:2;2O|Cer 18:2;2O/22:0</td>\n      <td>602.5865</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.082455</td>\n      <td>6001</td>\n      <td>36.78151\\t0.00027742\\n56.05012\\t0.01009821\\n57...</td>\n      <td>Cer 40:2;2O|Cer 18:2;2O/22:0</td>\n      <td>620.5974</td>\n      <td>[M+H]+</td>\n      <td>8.085923</td>\n      <td>6429</td>\n      <td>60.0442\\t0.01421177\\n60.0813\\t0.00027243\\n80.9...</td>\n      <td>0.775734</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>16</th>\n      <td>Cer 40:1;2O|Cer 18:1;2O/22:0</td>\n      <td>604.6035</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.684995</td>\n      <td>6076</td>\n      <td>60.0428\\t0.04167435\\n60.07937\\t0.0012908\\n83.0...</td>\n      <td>Cer 40:1;2O|Cer 18:1;2O/22:0</td>\n      <td>622.6137</td>\n      <td>[M+H]+</td>\n      <td>8.684034</td>\n      <td>6462</td>\n      <td>60.04042\\t0.00635295\\n71.08508\\t0.00095575\\n73...</td>\n      <td>0.677009</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>19</th>\n      <td>Cer 41:2;2O|Cer 18:2;2O/23:0</td>\n      <td>616.6028</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.436681</td>\n      <td>6344</td>\n      <td>27.19147\\t0.00352855\\n31.65111\\t0.00044107\\n43...</td>\n      <td>Cer 41:2;2O|Cer 18:2;2O/23:0</td>\n      <td>634.6131</td>\n      <td>[M+H]+</td>\n      <td>8.436006</td>\n      <td>6775</td>\n      <td>53.65172\\t0.00052973\\n56.04893\\t0.00216307\\n57...</td>\n      <td>0.754623</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>20</th>\n      <td>Cer 41:1;2O|Cer 18:1;2O/23:0</td>\n      <td>618.6194</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.016577</td>\n      <td>6383</td>\n      <td>35.20171\\t0.00033624\\n55.05093\\t0.00489949\\n55...</td>\n      <td>Cer 41:1;2O|Cer 18:1;2O/23:0</td>\n      <td>636.6301</td>\n      <td>[M+H]+</td>\n      <td>9.017148</td>\n      <td>6812</td>\n      <td>67.05275\\t0.01668492\\n67.08744\\t0.00092694\\n85...</td>\n      <td>0.792259</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>21</th>\n      <td>Cer 42:2;2O|Cer 18:1;2O/24:1</td>\n      <td>630.6192</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.656844</td>\n      <td>6669</td>\n      <td>43.05457\\t0.00229061\\n43.0733\\t0.00019382\\n43....</td>\n      <td>Cer 42:2;2O|Cer 18:1;2O/24:1</td>\n      <td>648.6302</td>\n      <td>[M+H]+</td>\n      <td>8.654634</td>\n      <td>7117</td>\n      <td>33.01247\\t9.975e-05\\n33.88058\\t0.00019951\\n45....</td>\n      <td>0.834467</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>24</th>\n      <td>Cer 42:2;2O|Cer 18:1;2O/24:1</td>\n      <td>630.6207</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.969444</td>\n      <td>6671</td>\n      <td>43.05554\\t0.00259451\\n60.04461\\t0.01575241\\n60...</td>\n      <td>Cer 42:2;2O|Cer 18:1;2O/24:1</td>\n      <td>648.6296</td>\n      <td>[M+H]+</td>\n      <td>7.969444</td>\n      <td>7116</td>\n      <td>102.23128\\t0.00135205\\n105.06361\\t0.00956838\\n...</td>\n      <td>0.618064</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>27</th>\n      <td>Cer 42:1;2O|Cer 18:1;2O/24:0</td>\n      <td>632.6343</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.331990</td>\n      <td>6737</td>\n      <td>56.04886\\t0.00433809\\n57.07135\\t0.00400224\\n60...</td>\n      <td>Cer 42:1;2O|Cer 18:1;2O/24:0</td>\n      <td>650.6461</td>\n      <td>[M+H]+</td>\n      <td>9.332531</td>\n      <td>7157</td>\n      <td>30.23444\\t0.0004147\\n56.04942\\t0.00484374\\n56....</td>\n      <td>0.892229</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>32</th>\n      <td>Cer 43:1;2O|Cer 19:1;2O/24:0</td>\n      <td>646.6510</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.543724</td>\n      <td>7075</td>\n      <td>55.05315\\t0.00314299\\n55.06837\\t0.00058106\\n57...</td>\n      <td>Cer 43:1;2O|Cer 19:1;2O/24:0</td>\n      <td>664.6613</td>\n      <td>[M+H]+</td>\n      <td>9.542052</td>\n      <td>7494</td>\n      <td>56.04905\\t0.00152837\\n57.07076\\t0.00376215\\n57...</td>\n      <td>0.890265</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>33</th>\n      <td>Cer 44:1;2O|Cer 20:1;2O/24:0</td>\n      <td>660.6655</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.918159</td>\n      <td>7409</td>\n      <td>60.03891\\t0.01223713\\n81.06599\\t0.00942712\\n88...</td>\n      <td>Cer 44:1;2O|Cer 20:1;2O/24:0</td>\n      <td>678.6766</td>\n      <td>[M+H]+</td>\n      <td>9.924970</td>\n      <td>7800</td>\n      <td>35.08009\\t0.00045563\\n43.05442\\t0.00570877\\n43...</td>\n      <td>0.848336</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>34</th>\n      <td>Cer 43:1;3O|Cer 18:1;2O/25:0;O</td>\n      <td>662.6440</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.853613</td>\n      <td>7441</td>\n      <td>54.45121\\t0.00230387\\n60.04451\\t0.03092033\\n60...</td>\n      <td>Cer 43:1;3O|Cer 18:1;2O/25:0;O</td>\n      <td>680.6582</td>\n      <td>[M+H]+</td>\n      <td>8.820296</td>\n      <td>7833</td>\n      <td>45.04465\\t0.01105912\\n45.07368\\t0.00053169\\n67...</td>\n      <td>0.699601</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>35</th>\n      <td>Cer 44:2;3O|Cer 18:1;2O/26:1;O</td>\n      <td>674.6451</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.457496</td>\n      <td>7719</td>\n      <td>29.36961\\t0.00045064\\n55.05428\\t0.00538267\\n55...</td>\n      <td>Cer 44:2;3O|Cer 18:1;2O/26:1;O</td>\n      <td>692.6553</td>\n      <td>[M+H]+</td>\n      <td>8.455118</td>\n      <td>8118</td>\n      <td>42.58962\\t0.0006198\\n60.04438\\t0.00237591\\n60....</td>\n      <td>0.826236</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>39</th>\n      <td>Cer 45:1;2O|Cer 20:1;2O/25:0</td>\n      <td>674.6812</td>\n      <td>[M+H-H2O]+</td>\n      <td>10.188910</td>\n      <td>7724</td>\n      <td>32.47549\\t0.00307272\\n57.06875\\t0.04131103\\n64...</td>\n      <td>Cer 45:1;2O|Cer 20:1;2O/25:0</td>\n      <td>692.6917</td>\n      <td>[M+H]+</td>\n      <td>10.190190</td>\n      <td>8128</td>\n      <td>81.06773\\t0.01925722\\n85.11775\\t0.00154746\\n88...</td>\n      <td>0.612160</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>41</th>\n      <td>HexCer 36:1;2O|HexCer 18:1;2O/18:0</td>\n      <td>710.5934</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.566383</td>\n      <td>8568</td>\n      <td>43.05503\\t0.00191373\\n43.07623\\t0.00011575\\n55...</td>\n      <td>HexCer 36:1;2O|HexCer 18:1;2O/18:0</td>\n      <td>728.6039</td>\n      <td>[M+H]+</td>\n      <td>6.568336</td>\n      <td>9036</td>\n      <td>41.03971\\t0.00039408\\n43.01847\\t0.00037862\\n43...</td>\n      <td>0.869665</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>44</th>\n      <td>HexCer 40:1;2O|HexCer 18:1;2O/22:0</td>\n      <td>766.6572</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.006468</td>\n      <td>10175</td>\n      <td>33.33054\\t5.737e-05\\n43.01849\\t0.00213087\\n43....</td>\n      <td>HexCer 40:1;2O|HexCer 18:1;2O/22:0</td>\n      <td>784.6677</td>\n      <td>[M+H]+</td>\n      <td>8.015249</td>\n      <td>10790</td>\n      <td>34.99379\\t6.305e-05\\n41.94608\\t0.00014712\\n43....</td>\n      <td>0.847794</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>49</th>\n      <td>HexCer 40:1;3O|HexCer 18:1;2O/22:0;O</td>\n      <td>782.6508</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.819222</td>\n      <td>10712</td>\n      <td>32.77817\\t4.232e-05\\n36.4912\\t3.366e-05\\n39.13...</td>\n      <td>HexCer 40:1;3O|HexCer 18:1;2O/22:0;O</td>\n      <td>800.6615</td>\n      <td>[M+H]+</td>\n      <td>7.818092</td>\n      <td>11418</td>\n      <td>30.03371\\t0.00037189\\n37.96911\\t3.041e-05\\n43....</td>\n      <td>0.906923</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>50</th>\n      <td>HexCer 42:2;2O|HexCer 18:1;2O/24:1</td>\n      <td>792.6721</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.878022</td>\n      <td>11073</td>\n      <td>38.96317\\t0.00057695\\n44.1397\\t0.00026757\\n45....</td>\n      <td>HexCer 42:2;2O|HexCer 18:1;2O/24:1</td>\n      <td>810.6830</td>\n      <td>[M+H]+</td>\n      <td>6.878022</td>\n      <td>11817</td>\n      <td>44.0514\\t0.00023378\\n45.9155\\t6.466e-05\\n58.06...</td>\n      <td>0.862477</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>54</th>\n      <td>HexCer 42:2;2O|HexCer 18:1;2O/24:1</td>\n      <td>792.6734</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.976888</td>\n      <td>11074</td>\n      <td>41.04015\\t0.00043595\\n41.45441\\t0.00018874\\n43...</td>\n      <td>HexCer 42:2;2O|HexCer 18:1;2O/24:1</td>\n      <td>810.6844</td>\n      <td>[M+H]+</td>\n      <td>7.975537</td>\n      <td>11820</td>\n      <td>41.03872\\t0.0001204\\n43.01831\\t0.00017964\\n43....</td>\n      <td>0.897834</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>56</th>\n      <td>HexCer 42:1;2O|HexCer 18:1;2O/24:0</td>\n      <td>794.6886</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.677242</td>\n      <td>11158</td>\n      <td>43.05358\\t0.00017554\\n44.04753\\t0.00046369\\n55...</td>\n      <td>HexCer 42:1;2O|HexCer 18:1;2O/24:0</td>\n      <td>812.6990</td>\n      <td>[M+H]+</td>\n      <td>8.675859</td>\n      <td>11900</td>\n      <td>43.01873\\t0.00045446\\n43.05289\\t0.00145634\\n43...</td>\n      <td>0.917260</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>58</th>\n      <td>HexCer 41:1;3O|HexCer 18:1;2O/23:0;O</td>\n      <td>796.6675</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.157617</td>\n      <td>11237</td>\n      <td>43.0175\\t0.00038277\\n43.03069\\t0.00040528\\n43....</td>\n      <td>HexCer 41:1;3O|HexCer 18:1;2O/23:0;O</td>\n      <td>814.6828</td>\n      <td>[M+H]+</td>\n      <td>8.176950</td>\n      <td>11965</td>\n      <td>29.72099\\t0.00010798\\n43.05451\\t0.00025327\\n44...</td>\n      <td>0.832111</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>59</th>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>808.6673</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.753980</td>\n      <td>11724</td>\n      <td>56.04818\\t0.00279832\\n56.08145\\t0.00018655\\n57...</td>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>826.6772</td>\n      <td>[M+H]+</td>\n      <td>6.756075</td>\n      <td>12473</td>\n      <td>43.05407\\t0.00241847\\n43.07323\\t0.0001782\\n43....</td>\n      <td>0.860416</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>62</th>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>808.6680</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.790556</td>\n      <td>11726</td>\n      <td>29.56089\\t9.64e-05\\n43.01842\\t0.00017564\\n43.0...</td>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>826.6780</td>\n      <td>[M+H]+</td>\n      <td>7.794815</td>\n      <td>12474</td>\n      <td>38.89786\\t5.071e-05\\n39.61248\\t4.837e-05\\n41.0...</td>\n      <td>0.943155</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>66</th>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....</td>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>838.7150</td>\n      <td>[M+H]+</td>\n      <td>8.625877</td>\n      <td>12964</td>\n      <td>39.21282\\t0.00014495\\n41.03755\\t0.00028001\\n41...</td>\n      <td>0.827168</td>\n      <td>True</td>\n    </tr>\n  </tbody>\n</table>\n</div>"
     },
     "execution_count": 154,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data_tp_only"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 150,
   "outputs": [
    {
     "data": {
      "text/plain": "32"
     },
     "execution_count": 150,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(isf_result_cer['isf_NAME'].unique())"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 161,
   "outputs": [
    {
     "data": {
      "text/plain": "33"
     },
     "execution_count": 161,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 162,
   "outputs": [
    {
     "data": {
      "text/plain": "2"
     },
     "execution_count": 162,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 148,
   "outputs": [],
   "source": [
    "data_tp, data_fp = evaluate_positives(isf_result_cer)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 172,
   "outputs": [
    {
     "data": {
      "text/plain": "33"
     },
     "execution_count": 172,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(data_tp['isf_Comment'].unique())"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 163,
   "outputs": [
    {
     "data": {
      "text/plain": "35"
     },
     "execution_count": 163,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(isf_result_cer['isf_Comment'].unique())"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 164,
   "outputs": [
    {
     "data": {
      "text/plain": "2"
     },
     "execution_count": 164,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(data_fp['isf_Comment'].unique())"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 170,
   "outputs": [
    {
     "data": {
      "text/plain": "<AxesSubplot:xlabel='Entropy_similarity', ylabel='Density'>"
     },
     "execution_count": 170,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "text/plain": "<Figure size 640x480 with 1 Axes>",
      "image/png": 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\n"
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "import seaborn as sns\n",
    "sns.distplot(data_tp['Entropy_similarity'])"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 165,
   "outputs": [
    {
     "data": {
      "text/plain": "33"
     },
     "execution_count": 165,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(data_tp['isf_Comment'].unique())"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "outputs": [],
   "source": [
    "len()"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 151,
   "outputs": [
    {
     "data": {
      "text/plain": "                                isf_NAME  isf_PRECURSORMZ isf_PRECURSORTYPE  \\\n0           Cer 32:1;2O|Cer 16:1;2O/16:0         492.4779        [M+H-H2O]+   \n1           Cer 33:1;2O|Cer 17:1;2O/16:0         506.4939        [M+H-H2O]+   \n2           Cer 34:2;2O|Cer 18:2;2O/16:0         518.4928        [M+H-H2O]+   \n3           Cer 34:1;2O|Cer 18:1;2O/16:0         520.5096        [M+H-H2O]+   \n4           Cer 34:1;2O|Cer 18:1;2O/16:0         520.5096        [M+H-H2O]+   \n..                                   ...              ...               ...   \n61  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O         808.6680        [M+H-H2O]+   \n62  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O         808.6680        [M+H-H2O]+   \n64    HexCer 44:2;2O|HexCer 18:1;2O/26:1         820.7050        [M+H-H2O]+   \n65    HexCer 44:2;2O|HexCer 18:1;2O/26:1         820.7050        [M+H-H2O]+   \n66    HexCer 44:2;2O|HexCer 18:1;2O/26:1         820.7050        [M+H-H2O]+   \n\n    isf_RETENTIONTIME isf_Comment  \\\n0            5.798461        4236   \n1            6.155385        4385   \n2            5.914893        4542   \n3            6.521748        4570   \n4            6.521748        4570   \n..                ...         ...   \n61           7.790556       11726   \n62           7.790556       11726   \n64           8.625407       12206   \n65           8.625407       12206   \n66           8.625407       12206   \n\n                                            isf_peaks  \\\n0   57.06882\\t0.01387684\\n60.04371\\t0.02465618\\n71...   \n1   27.55839\\t0.00155925\\n66.74819\\t0.00155925\\n73...   \n2   67.05524\\t0.00704556\\n80.68571\\t0.00122123\\n82...   \n3   45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...   \n4   45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...   \n..                                                ...   \n61  29.56089\\t9.64e-05\\n43.01842\\t0.00017564\\n43.0...   \n62  29.56089\\t9.64e-05\\n43.01842\\t0.00017564\\n43.0...   \n64  26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....   \n65  26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....   \n66  26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....   \n\n                           Compound_NAME  Compound_PRECURSORMZ  \\\n0           Cer 32:1;2O|Cer 16:1;2O/16:0              510.4880   \n1           Cer 33:1;2O|Cer 17:1;2O/16:0              524.5045   \n2           Cer 34:2;2O|Cer 18:2;2O/16:0              536.5042   \n3           Cer 34:1;2O|Cer 18:1;2O/16:0              538.5206   \n4     HexCer 36:1;2O|HexCer 18:1;2O/18:0              728.6039   \n..                                   ...                   ...   \n61        Cer 42:2;3O|Cer 18:1;2O/24:1;O              664.6248   \n62  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O              826.6780   \n64          Cer 40:1;2O|Cer 18:1;2O/22:0              622.6137   \n65    HexCer 42:1;2O|HexCer 18:1;2O/24:0              812.6990   \n66    HexCer 44:2;2O|HexCer 18:1;2O/26:1              838.7150   \n\n   Compound_PRECURSORTYPE  Compound_RETENTIONTIME Compound_Comment  \\\n0                  [M+H]+                5.799152             4453   \n1                  [M+H]+                6.154627             4632   \n2                  [M+H]+                5.913251             4797   \n3                  [M+H]+                6.522254             4843   \n4                  [M+H]+                6.568336             9036   \n..                    ...                     ...              ...   \n61                 [M+H]+                7.791682             7489   \n62                 [M+H]+                7.794815            12474   \n64                 [M+H]+                8.684034             6462   \n65                 [M+H]+                8.675859            11900   \n66                 [M+H]+                8.625877            12964   \n\n                                       Compound_peaks  Entropy_similarity  \\\n0   38.96334\\t0.00489191\\n38.99703\\t0.00014646\\n46...            0.795114   \n1   30.03276\\t0.00123173\\n43.05368\\t6.972e-05\\n46....            0.678992   \n2   30.41305\\t0.00522317\\n67.05316\\t0.00884378\\n67...            0.698308   \n3   37.86623\\t0.00010456\\n55.05582\\t0.00093429\\n56...            0.795452   \n4   41.03971\\t0.00039408\\n43.01847\\t0.00037862\\n43...            0.689715   \n..                                                ...                 ...   \n61  44.05008\\t0.00233949\\n55.05317\\t0.00367191\\n55...            0.720101   \n62  38.89786\\t5.071e-05\\n39.61248\\t4.837e-05\\n41.0...            0.943155   \n64  60.04042\\t0.00635295\\n71.08508\\t0.00095575\\n73...            0.607584   \n65  43.01873\\t0.00045446\\n43.05289\\t0.00145634\\n43...            0.657006   \n66  39.21282\\t0.00014495\\n41.03755\\t0.00028001\\n41...            0.827168   \n\n    Precursor_found  \n0              True  \n1              True  \n2              True  \n3              True  \n4             False  \n..              ...  \n61            False  \n62             True  \n64            False  \n65            False  \n66             True  \n\n[63 rows x 14 columns]",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>isf_NAME</th>\n      <th>isf_PRECURSORMZ</th>\n      <th>isf_PRECURSORTYPE</th>\n      <th>isf_RETENTIONTIME</th>\n      <th>isf_Comment</th>\n      <th>isf_peaks</th>\n      <th>Compound_NAME</th>\n      <th>Compound_PRECURSORMZ</th>\n      <th>Compound_PRECURSORTYPE</th>\n      <th>Compound_RETENTIONTIME</th>\n      <th>Compound_Comment</th>\n      <th>Compound_peaks</th>\n      <th>Entropy_similarity</th>\n      <th>Precursor_found</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>Cer 32:1;2O|Cer 16:1;2O/16:0</td>\n      <td>492.4779</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.798461</td>\n      <td>4236</td>\n      <td>57.06882\\t0.01387684\\n60.04371\\t0.02465618\\n71...</td>\n      <td>Cer 32:1;2O|Cer 16:1;2O/16:0</td>\n      <td>510.4880</td>\n      <td>[M+H]+</td>\n      <td>5.799152</td>\n      <td>4453</td>\n      <td>38.96334\\t0.00489191\\n38.99703\\t0.00014646\\n46...</td>\n      <td>0.795114</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>Cer 33:1;2O|Cer 17:1;2O/16:0</td>\n      <td>506.4939</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.155385</td>\n      <td>4385</td>\n      <td>27.55839\\t0.00155925\\n66.74819\\t0.00155925\\n73...</td>\n      <td>Cer 33:1;2O|Cer 17:1;2O/16:0</td>\n      <td>524.5045</td>\n      <td>[M+H]+</td>\n      <td>6.154627</td>\n      <td>4632</td>\n      <td>30.03276\\t0.00123173\\n43.05368\\t6.972e-05\\n46....</td>\n      <td>0.678992</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>Cer 34:2;2O|Cer 18:2;2O/16:0</td>\n      <td>518.4928</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.914893</td>\n      <td>4542</td>\n      <td>67.05524\\t0.00704556\\n80.68571\\t0.00122123\\n82...</td>\n      <td>Cer 34:2;2O|Cer 18:2;2O/16:0</td>\n      <td>536.5042</td>\n      <td>[M+H]+</td>\n      <td>5.913251</td>\n      <td>4797</td>\n      <td>30.41305\\t0.00522317\\n67.05316\\t0.00884378\\n67...</td>\n      <td>0.698308</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>520.5096</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.521748</td>\n      <td>4570</td>\n      <td>45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...</td>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>538.5206</td>\n      <td>[M+H]+</td>\n      <td>6.522254</td>\n      <td>4843</td>\n      <td>37.86623\\t0.00010456\\n55.05582\\t0.00093429\\n56...</td>\n      <td>0.795452</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>4</th>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>520.5096</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.521748</td>\n      <td>4570</td>\n      <td>45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...</td>\n      <td>HexCer 36:1;2O|HexCer 18:1;2O/18:0</td>\n      <td>728.6039</td>\n      <td>[M+H]+</td>\n      <td>6.568336</td>\n      <td>9036</td>\n      <td>41.03971\\t0.00039408\\n43.01847\\t0.00037862\\n43...</td>\n      <td>0.689715</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>...</th>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n    </tr>\n    <tr>\n      <th>61</th>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>808.6680</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.790556</td>\n      <td>11726</td>\n      <td>29.56089\\t9.64e-05\\n43.01842\\t0.00017564\\n43.0...</td>\n      <td>Cer 42:2;3O|Cer 18:1;2O/24:1;O</td>\n      <td>664.6248</td>\n      <td>[M+H]+</td>\n      <td>7.791682</td>\n      <td>7489</td>\n      <td>44.05008\\t0.00233949\\n55.05317\\t0.00367191\\n55...</td>\n      <td>0.720101</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>62</th>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>808.6680</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.790556</td>\n      <td>11726</td>\n      <td>29.56089\\t9.64e-05\\n43.01842\\t0.00017564\\n43.0...</td>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>826.6780</td>\n      <td>[M+H]+</td>\n      <td>7.794815</td>\n      <td>12474</td>\n      <td>38.89786\\t5.071e-05\\n39.61248\\t4.837e-05\\n41.0...</td>\n      <td>0.943155</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>64</th>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....</td>\n      <td>Cer 40:1;2O|Cer 18:1;2O/22:0</td>\n      <td>622.6137</td>\n      <td>[M+H]+</td>\n      <td>8.684034</td>\n      <td>6462</td>\n      <td>60.04042\\t0.00635295\\n71.08508\\t0.00095575\\n73...</td>\n      <td>0.607584</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>65</th>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....</td>\n      <td>HexCer 42:1;2O|HexCer 18:1;2O/24:0</td>\n      <td>812.6990</td>\n      <td>[M+H]+</td>\n      <td>8.675859</td>\n      <td>11900</td>\n      <td>43.01873\\t0.00045446\\n43.05289\\t0.00145634\\n43...</td>\n      <td>0.657006</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>66</th>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....</td>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>838.7150</td>\n      <td>[M+H]+</td>\n      <td>8.625877</td>\n      <td>12964</td>\n      <td>39.21282\\t0.00014495\\n41.03755\\t0.00028001\\n41...</td>\n      <td>0.827168</td>\n      <td>True</td>\n    </tr>\n  </tbody>\n</table>\n<p>63 rows × 14 columns</p>\n</div>"
     },
     "execution_count": 151,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data_tp"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 149,
   "outputs": [
    {
     "data": {
      "text/plain": "                                isf_NAME  isf_PRECURSORMZ isf_PRECURSORTYPE  \\\n29        Cer 41:1;3O|Cer 18:1;2O/23:0;O         634.6143        [M+H-H2O]+   \n30        Cer 41:1;3O|Cer 18:1;2O/23:0;O         634.6143        [M+H-H2O]+   \n31        Cer 41:1;3O|Cer 18:1;2O/23:0;O         634.6143        [M+H-H2O]+   \n63  HexCer 42:1;3O|HexCer 18:1;2O/24:0;O         810.6841        [M+H-H2O]+   \n\n    isf_RETENTIONTIME isf_Comment  \\\n29           8.167320        6777   \n30           8.167320        6777   \n31           8.167320        6777   \n63           8.496704       11819   \n\n                                            isf_peaks  \\\n29  55.05469\\t0.00655762\\n55.08638\\t0.0001842\\n56....   \n30  55.05469\\t0.00655762\\n55.08638\\t0.0001842\\n56....   \n31  55.05469\\t0.00655762\\n55.08638\\t0.0001842\\n56....   \n63  28.8228\\t8.184e-05\\n29.43348\\t4.89e-05\\n29.751...   \n\n                           Compound_NAME  Compound_PRECURSORMZ  \\\n29  HexCer 41:1;3O|HexCer 18:1;2O/23:0;O              814.6828   \n30  HexCer 42:3;3O|HexCer 18:2;2O/24:1;O              824.6607   \n31  HexCer 43:2;3O|HexCer 17:2;2O/26:0;O              840.6939   \n63        Cer 42:1;3O|Cer 18:1;2O/24:0;O              666.6410   \n\n   Compound_PRECURSORTYPE  Compound_RETENTIONTIME Compound_Comment  \\\n29                 [M+H]+                8.176950            11965   \n30                 [M+H]+                8.080192            12389   \n31                 [M+H]+                8.122247            13049   \n63                 [M+H]+                8.497801             7534   \n\n                                       Compound_peaks  Entropy_similarity  \\\n29  29.72099\\t0.00010798\\n43.05451\\t0.00025327\\n44...            0.609406   \n30  29.06722\\t0.00024832\\n38.96364\\t0.00431059\\n38...            0.606392   \n31  27.36831\\t0.00035912\\n27.37984\\t7.081e-05\\n38....            0.658801   \n63  41.03878\\t0.00104125\\n55.05135\\t0.0023315\\n55....            0.747045   \n\n    Precursor_found  \n29             True  \n30            False  \n31            False  \n63            False  ",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>isf_NAME</th>\n      <th>isf_PRECURSORMZ</th>\n      <th>isf_PRECURSORTYPE</th>\n      <th>isf_RETENTIONTIME</th>\n      <th>isf_Comment</th>\n      <th>isf_peaks</th>\n      <th>Compound_NAME</th>\n      <th>Compound_PRECURSORMZ</th>\n      <th>Compound_PRECURSORTYPE</th>\n      <th>Compound_RETENTIONTIME</th>\n      <th>Compound_Comment</th>\n      <th>Compound_peaks</th>\n      <th>Entropy_similarity</th>\n      <th>Precursor_found</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>29</th>\n      <td>Cer 41:1;3O|Cer 18:1;2O/23:0;O</td>\n      <td>634.6143</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.167320</td>\n      <td>6777</td>\n      <td>55.05469\\t0.00655762\\n55.08638\\t0.0001842\\n56....</td>\n      <td>HexCer 41:1;3O|HexCer 18:1;2O/23:0;O</td>\n      <td>814.6828</td>\n      <td>[M+H]+</td>\n      <td>8.176950</td>\n      <td>11965</td>\n      <td>29.72099\\t0.00010798\\n43.05451\\t0.00025327\\n44...</td>\n      <td>0.609406</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>30</th>\n      <td>Cer 41:1;3O|Cer 18:1;2O/23:0;O</td>\n      <td>634.6143</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.167320</td>\n      <td>6777</td>\n      <td>55.05469\\t0.00655762\\n55.08638\\t0.0001842\\n56....</td>\n      <td>HexCer 42:3;3O|HexCer 18:2;2O/24:1;O</td>\n      <td>824.6607</td>\n      <td>[M+H]+</td>\n      <td>8.080192</td>\n      <td>12389</td>\n      <td>29.06722\\t0.00024832\\n38.96364\\t0.00431059\\n38...</td>\n      <td>0.606392</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>31</th>\n      <td>Cer 41:1;3O|Cer 18:1;2O/23:0;O</td>\n      <td>634.6143</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.167320</td>\n      <td>6777</td>\n      <td>55.05469\\t0.00655762\\n55.08638\\t0.0001842\\n56....</td>\n      <td>HexCer 43:2;3O|HexCer 17:2;2O/26:0;O</td>\n      <td>840.6939</td>\n      <td>[M+H]+</td>\n      <td>8.122247</td>\n      <td>13049</td>\n      <td>27.36831\\t0.00035912\\n27.37984\\t7.081e-05\\n38....</td>\n      <td>0.658801</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>63</th>\n      <td>HexCer 42:1;3O|HexCer 18:1;2O/24:0;O</td>\n      <td>810.6841</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.496704</td>\n      <td>11819</td>\n      <td>28.8228\\t8.184e-05\\n29.43348\\t4.89e-05\\n29.751...</td>\n      <td>Cer 42:1;3O|Cer 18:1;2O/24:0;O</td>\n      <td>666.6410</td>\n      <td>[M+H]+</td>\n      <td>8.497801</td>\n      <td>7534</td>\n      <td>41.03878\\t0.00104125\\n55.05135\\t0.0023315\\n55....</td>\n      <td>0.747045</td>\n      <td>False</td>\n    </tr>\n  </tbody>\n</table>\n</div>"
     },
     "execution_count": 149,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data_fp"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 145,
   "outputs": [],
   "source": [
    "evaluations = []\n",
    "evaluations.extend([True]*(2))"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 146,
   "outputs": [
    {
     "data": {
      "text/plain": "[True, True]"
     },
     "execution_count": 146,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "evaluations"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 135,
   "outputs": [
    {
     "data": {
      "text/plain": "                      isf_candidate_NAME  isf_candidate_PRECURSORMZ  \\\n0           Cer 32:1;2O|Cer 16:1;2O/16:0                   492.4779   \n1           Cer 33:1;2O|Cer 17:1;2O/16:0                   506.4939   \n2           Cer 34:2;2O|Cer 18:2;2O/16:0                   518.4928   \n3           Cer 34:1;2O|Cer 18:1;2O/16:0                   520.5096   \n4           Cer 34:1;2O|Cer 18:1;2O/16:0                   520.5096   \n..                                   ...                        ...   \n88  HexCer 42:1;3O|HexCer 18:1;2O/24:0;O                   810.6841   \n89    HexCer 44:2;2O|HexCer 18:1;2O/26:1                   820.7050   \n90    HexCer 44:2;2O|HexCer 18:1;2O/26:1                   820.7050   \n91    HexCer 44:2;2O|HexCer 18:1;2O/26:1                   820.7050   \n92    HexCer 44:2;2O|HexCer 18:1;2O/26:1                   820.7050   \n\n   isf_candidate_PRECURSORTYPE  isf_candidate_RETENTIONTIME  \\\n0                   [M+H-H2O]+                     5.798461   \n1                   [M+H-H2O]+                     6.155385   \n2                   [M+H-H2O]+                     5.914893   \n3                   [M+H-H2O]+                     6.521748   \n4                   [M+H-H2O]+                     6.521748   \n..                         ...                          ...   \n88                  [M+H-H2O]+                     8.496704   \n89                  [M+H-H2O]+                     8.625407   \n90                  [M+H-H2O]+                     8.625407   \n91                  [M+H-H2O]+                     8.625407   \n92                  [M+H-H2O]+                     8.625407   \n\n   isf_candidate_Comment                                isf_candidate_peaks  \\\n0                   4236  57.06882\\t0.01387684\\n60.04371\\t0.02465618\\n71...   \n1                   4385  27.55839\\t0.00155925\\n66.74819\\t0.00155925\\n73...   \n2                   4542  67.05524\\t0.00704556\\n80.68571\\t0.00122123\\n82...   \n3                   4570  45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...   \n4                   4570  45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...   \n..                   ...                                                ...   \n88                 11819  28.8228\\t8.184e-05\\n29.43348\\t4.89e-05\\n29.751...   \n89                 12206  26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....   \n90                 12206  26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....   \n91                 12206  26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....   \n92                 12206  26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....   \n\n                         Compound_NAME  Compound_PRECURSORMZ  \\\n0         Cer 32:1;2O|Cer 16:1;2O/16:0              510.4880   \n1         Cer 33:1;2O|Cer 17:1;2O/16:0              524.5045   \n2         Cer 34:2;2O|Cer 18:2;2O/16:0              536.5042   \n3         Cer 34:1;2O|Cer 18:1;2O/16:0              538.5206   \n4   HexCer 36:1;2O|HexCer 18:1;2O/18:0              728.6039   \n..                                 ...                   ...   \n88      Cer 42:1;3O|Cer 18:1;2O/24:0;O              666.6410   \n89        Cer 40:1;2O|Cer 18:1;2O/22:0              622.6137   \n90        Cer 42:2;2O|Cer 18:1;2O/24:1              648.6302   \n91  HexCer 42:1;2O|HexCer 18:1;2O/24:0              812.6990   \n92  HexCer 44:2;2O|HexCer 18:1;2O/26:1              838.7150   \n\n   Compound_PRECURSORTYPE  Compound_RETENTIONTIME Compound_Comment  \\\n0                  [M+H]+                5.799152             4453   \n1                  [M+H]+                6.154627             4632   \n2                  [M+H]+                5.913251             4797   \n3                  [M+H]+                6.522254             4843   \n4                  [M+H]+                6.568336             9036   \n..                    ...                     ...              ...   \n88                 [M+H]+                8.497801             7534   \n89                 [M+H]+                8.684034             6462   \n90                 [M+H]+                8.654634             7117   \n91                 [M+H]+                8.675859            11900   \n92                 [M+H]+                8.625877            12964   \n\n                                       Compound_peaks  Entropy_similarity  \\\n0   38.96334\\t0.00489191\\n38.99703\\t0.00014646\\n46...            0.795114   \n1   30.03276\\t0.00123173\\n43.05368\\t6.972e-05\\n46....            0.678992   \n2   30.41305\\t0.00522317\\n67.05316\\t0.00884378\\n67...            0.698308   \n3   37.86623\\t0.00010456\\n55.05582\\t0.00093429\\n56...            0.795452   \n4   41.03971\\t0.00039408\\n43.01847\\t0.00037862\\n43...            0.689715   \n..                                                ...                 ...   \n88  41.03878\\t0.00104125\\n55.05135\\t0.0023315\\n55....            0.747045   \n89  60.04042\\t0.00635295\\n71.08508\\t0.00095575\\n73...            0.607584   \n90  33.01247\\t9.975e-05\\n33.88058\\t0.00019951\\n45....            0.556472   \n91  43.01873\\t0.00045446\\n43.05289\\t0.00145634\\n43...            0.657006   \n92  39.21282\\t0.00014495\\n41.03755\\t0.00028001\\n41...            0.827168   \n\n    Precursor_found  \n0              True  \n1              True  \n2              True  \n3              True  \n4             False  \n..              ...  \n88            False  \n89            False  \n90            False  \n91            False  \n92             True  \n\n[93 rows x 14 columns]",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>isf_candidate_NAME</th>\n      <th>isf_candidate_PRECURSORMZ</th>\n      <th>isf_candidate_PRECURSORTYPE</th>\n      <th>isf_candidate_RETENTIONTIME</th>\n      <th>isf_candidate_Comment</th>\n      <th>isf_candidate_peaks</th>\n      <th>Compound_NAME</th>\n      <th>Compound_PRECURSORMZ</th>\n      <th>Compound_PRECURSORTYPE</th>\n      <th>Compound_RETENTIONTIME</th>\n      <th>Compound_Comment</th>\n      <th>Compound_peaks</th>\n      <th>Entropy_similarity</th>\n      <th>Precursor_found</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>Cer 32:1;2O|Cer 16:1;2O/16:0</td>\n      <td>492.4779</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.798461</td>\n      <td>4236</td>\n      <td>57.06882\\t0.01387684\\n60.04371\\t0.02465618\\n71...</td>\n      <td>Cer 32:1;2O|Cer 16:1;2O/16:0</td>\n      <td>510.4880</td>\n      <td>[M+H]+</td>\n      <td>5.799152</td>\n      <td>4453</td>\n      <td>38.96334\\t0.00489191\\n38.99703\\t0.00014646\\n46...</td>\n      <td>0.795114</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>Cer 33:1;2O|Cer 17:1;2O/16:0</td>\n      <td>506.4939</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.155385</td>\n      <td>4385</td>\n      <td>27.55839\\t0.00155925\\n66.74819\\t0.00155925\\n73...</td>\n      <td>Cer 33:1;2O|Cer 17:1;2O/16:0</td>\n      <td>524.5045</td>\n      <td>[M+H]+</td>\n      <td>6.154627</td>\n      <td>4632</td>\n      <td>30.03276\\t0.00123173\\n43.05368\\t6.972e-05\\n46....</td>\n      <td>0.678992</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>Cer 34:2;2O|Cer 18:2;2O/16:0</td>\n      <td>518.4928</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.914893</td>\n      <td>4542</td>\n      <td>67.05524\\t0.00704556\\n80.68571\\t0.00122123\\n82...</td>\n      <td>Cer 34:2;2O|Cer 18:2;2O/16:0</td>\n      <td>536.5042</td>\n      <td>[M+H]+</td>\n      <td>5.913251</td>\n      <td>4797</td>\n      <td>30.41305\\t0.00522317\\n67.05316\\t0.00884378\\n67...</td>\n      <td>0.698308</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>520.5096</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.521748</td>\n      <td>4570</td>\n      <td>45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...</td>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>538.5206</td>\n      <td>[M+H]+</td>\n      <td>6.522254</td>\n      <td>4843</td>\n      <td>37.86623\\t0.00010456\\n55.05582\\t0.00093429\\n56...</td>\n      <td>0.795452</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>4</th>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>520.5096</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.521748</td>\n      <td>4570</td>\n      <td>45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...</td>\n      <td>HexCer 36:1;2O|HexCer 18:1;2O/18:0</td>\n      <td>728.6039</td>\n      <td>[M+H]+</td>\n      <td>6.568336</td>\n      <td>9036</td>\n      <td>41.03971\\t0.00039408\\n43.01847\\t0.00037862\\n43...</td>\n      <td>0.689715</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>...</th>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n    </tr>\n    <tr>\n      <th>88</th>\n      <td>HexCer 42:1;3O|HexCer 18:1;2O/24:0;O</td>\n      <td>810.6841</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.496704</td>\n      <td>11819</td>\n      <td>28.8228\\t8.184e-05\\n29.43348\\t4.89e-05\\n29.751...</td>\n      <td>Cer 42:1;3O|Cer 18:1;2O/24:0;O</td>\n      <td>666.6410</td>\n      <td>[M+H]+</td>\n      <td>8.497801</td>\n      <td>7534</td>\n      <td>41.03878\\t0.00104125\\n55.05135\\t0.0023315\\n55....</td>\n      <td>0.747045</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>89</th>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....</td>\n      <td>Cer 40:1;2O|Cer 18:1;2O/22:0</td>\n      <td>622.6137</td>\n      <td>[M+H]+</td>\n      <td>8.684034</td>\n      <td>6462</td>\n      <td>60.04042\\t0.00635295\\n71.08508\\t0.00095575\\n73...</td>\n      <td>0.607584</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>90</th>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....</td>\n      <td>Cer 42:2;2O|Cer 18:1;2O/24:1</td>\n      <td>648.6302</td>\n      <td>[M+H]+</td>\n      <td>8.654634</td>\n      <td>7117</td>\n      <td>33.01247\\t9.975e-05\\n33.88058\\t0.00019951\\n45....</td>\n      <td>0.556472</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>91</th>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....</td>\n      <td>HexCer 42:1;2O|HexCer 18:1;2O/24:0</td>\n      <td>812.6990</td>\n      <td>[M+H]+</td>\n      <td>8.675859</td>\n      <td>11900</td>\n      <td>43.01873\\t0.00045446\\n43.05289\\t0.00145634\\n43...</td>\n      <td>0.657006</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>92</th>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....</td>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>838.7150</td>\n      <td>[M+H]+</td>\n      <td>8.625877</td>\n      <td>12964</td>\n      <td>39.21282\\t0.00014495\\n41.03755\\t0.00028001\\n41...</td>\n      <td>0.827168</td>\n      <td>True</td>\n    </tr>\n  </tbody>\n</table>\n<p>93 rows × 14 columns</p>\n</div>"
     },
     "execution_count": 135,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "isf_result_cer"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 132,
   "outputs": [
    {
     "data": {
      "text/plain": "4"
     },
     "execution_count": 132,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "max(list)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 128,
   "outputs": [],
   "source": [],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 120,
   "outputs": [
    {
     "data": {
      "text/plain": "                                              spectrum  \\\n0    [[80.9469, 111.0], [88.11243, 28.0], [101.0401...   \n7    [[60.04469, 574.0], [67.0549, 143.0], [93.0700...   \n12   [[36.34042, 5.0], [62.06047, 428.0], [62.09668...   \n14   [[57.06842, 13.0], [86.05955, 138.0], [88.4501...   \n16   [[65.70772, 7.0], [71.29317, 11.0], [96.08858,...   \n..                                                 ...   \n98   [[114.96134, 16.0], [146.9832, 93.0], [203.053...   \n99   [[28.88815, 109.0], [40.96226, 104.0], [41.037...   \n100  [[45.04476, 210.0], [45.06639, 10.0], [47.7364...   \n101  [[35.86839, 6.0], [44.08289, 9.0], [57.06939, ...   \n102  [[80.20893, 32.0], [81.06973, 201.0], [81.1038...   \n\n                                   NAME  PRECURSORMZ PRECURSORTYPE  \\\n0                           Cer 30:3;4O     492.4052    [M+H-H2O]+   \n7          Cer 36:1;2O|Cer 18:1;2O/18:0     548.5397    [M+H-H2O]+   \n12       Cer 38:2;3O|Cer 21:1;2O/17:1;O     590.5491    [M+H-H2O]+   \n14       Cer 38:1;3O|Cer 18:1;2O/20:0;O     592.5666    [M+H-H2O]+   \n16         Cer 40:2;2O|Cer 18:1;2O/22:1     602.5868    [M+H-H2O]+   \n..                                  ...          ...           ...   \n98                       HexCer 46:2;4O     880.7216    [M+H-H2O]+   \n99       Cer 60:5;3O|Cer 24:3;2O/36:2;O     892.8328    [M+H-H2O]+   \n100  HexCer 50:5;2O|HexCer 18:1;2O/32:4     898.7454    [M+H-H2O]+   \n101      Cer 60:2;3O|Cer 18:1;2O/42:1;O     898.8944    [M+H-H2O]+   \n102                         Cer 59:1;4O     902.8884    [M+H-H2O]+   \n\n     RETENTIONTIME Comment  Num Peaks  \\\n0         4.058493    4233         19   \n7         6.562250    4990         37   \n12        7.526916    5738         31   \n14        7.390200    5778         34   \n16        7.983387    6003         45   \n..             ...     ...        ...   \n98        9.374274   14691         35   \n99       11.687300   15206        257   \n100       8.454129   15401         92   \n101      12.411840   15411         64   \n102      12.309290   15546        110   \n\n                                                 peaks  \n0    80.9469\\t0.07092652\\n88.11243\\t0.01789137\\n101...  \n7    60.04469\\t0.07654354\\n67.0549\\t0.01906921\\n93....  \n12   36.34042\\t0.0004672\\n62.06047\\t0.03999252\\n62....  \n14   57.06842\\t0.00331548\\n86.05955\\t0.0351951\\n88....  \n16   65.70772\\t0.00121317\\n71.29317\\t0.00190641\\n96...  \n..                                                 ...  \n98   114.96134\\t0.0011325\\n146.9832\\t0.00658267\\n20...  \n99   28.88815\\t0.00022144\\n40.96226\\t0.00021129\\n41...  \n100  45.04476\\t0.01837431\\n45.06639\\t0.00087497\\n47...  \n101  35.86839\\t0.00181433\\n44.08289\\t0.0027215\\n57....  \n102  80.20893\\t0.00308761\\n81.06973\\t0.01939406\\n81...  \n\n[64 rows x 8 columns]",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>spectrum</th>\n      <th>NAME</th>\n      <th>PRECURSORMZ</th>\n      <th>PRECURSORTYPE</th>\n      <th>RETENTIONTIME</th>\n      <th>Comment</th>\n      <th>Num Peaks</th>\n      <th>peaks</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>[[80.9469, 111.0], [88.11243, 28.0], [101.0401...</td>\n      <td>Cer 30:3;4O</td>\n      <td>492.4052</td>\n      <td>[M+H-H2O]+</td>\n      <td>4.058493</td>\n      <td>4233</td>\n      <td>19</td>\n      <td>80.9469\\t0.07092652\\n88.11243\\t0.01789137\\n101...</td>\n    </tr>\n    <tr>\n      <th>7</th>\n      <td>[[60.04469, 574.0], [67.0549, 143.0], [93.0700...</td>\n      <td>Cer 36:1;2O|Cer 18:1;2O/18:0</td>\n      <td>548.5397</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.562250</td>\n      <td>4990</td>\n      <td>37</td>\n      <td>60.04469\\t0.07654354\\n67.0549\\t0.01906921\\n93....</td>\n    </tr>\n    <tr>\n      <th>12</th>\n      <td>[[36.34042, 5.0], [62.06047, 428.0], [62.09668...</td>\n      <td>Cer 38:2;3O|Cer 21:1;2O/17:1;O</td>\n      <td>590.5491</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.526916</td>\n      <td>5738</td>\n      <td>31</td>\n      <td>36.34042\\t0.0004672\\n62.06047\\t0.03999252\\n62....</td>\n    </tr>\n    <tr>\n      <th>14</th>\n      <td>[[57.06842, 13.0], [86.05955, 138.0], [88.4501...</td>\n      <td>Cer 38:1;3O|Cer 18:1;2O/20:0;O</td>\n      <td>592.5666</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.390200</td>\n      <td>5778</td>\n      <td>34</td>\n      <td>57.06842\\t0.00331548\\n86.05955\\t0.0351951\\n88....</td>\n    </tr>\n    <tr>\n      <th>16</th>\n      <td>[[65.70772, 7.0], [71.29317, 11.0], [96.08858,...</td>\n      <td>Cer 40:2;2O|Cer 18:1;2O/22:1</td>\n      <td>602.5868</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.983387</td>\n      <td>6003</td>\n      <td>45</td>\n      <td>65.70772\\t0.00121317\\n71.29317\\t0.00190641\\n96...</td>\n    </tr>\n    <tr>\n      <th>...</th>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n    </tr>\n    <tr>\n      <th>98</th>\n      <td>[[114.96134, 16.0], [146.9832, 93.0], [203.053...</td>\n      <td>HexCer 46:2;4O</td>\n      <td>880.7216</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.374274</td>\n      <td>14691</td>\n      <td>35</td>\n      <td>114.96134\\t0.0011325\\n146.9832\\t0.00658267\\n20...</td>\n    </tr>\n    <tr>\n      <th>99</th>\n      <td>[[28.88815, 109.0], [40.96226, 104.0], [41.037...</td>\n      <td>Cer 60:5;3O|Cer 24:3;2O/36:2;O</td>\n      <td>892.8328</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.687300</td>\n      <td>15206</td>\n      <td>257</td>\n      <td>28.88815\\t0.00022144\\n40.96226\\t0.00021129\\n41...</td>\n    </tr>\n    <tr>\n      <th>100</th>\n      <td>[[45.04476, 210.0], [45.06639, 10.0], [47.7364...</td>\n      <td>HexCer 50:5;2O|HexCer 18:1;2O/32:4</td>\n      <td>898.7454</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.454129</td>\n      <td>15401</td>\n      <td>92</td>\n      <td>45.04476\\t0.01837431\\n45.06639\\t0.00087497\\n47...</td>\n    </tr>\n    <tr>\n      <th>101</th>\n      <td>[[35.86839, 6.0], [44.08289, 9.0], [57.06939, ...</td>\n      <td>Cer 60:2;3O|Cer 18:1;2O/42:1;O</td>\n      <td>898.8944</td>\n      <td>[M+H-H2O]+</td>\n      <td>12.411840</td>\n      <td>15411</td>\n      <td>64</td>\n      <td>35.86839\\t0.00181433\\n44.08289\\t0.0027215\\n57....</td>\n    </tr>\n    <tr>\n      <th>102</th>\n      <td>[[80.20893, 32.0], [81.06973, 201.0], [81.1038...</td>\n      <td>Cer 59:1;4O</td>\n      <td>902.8884</td>\n      <td>[M+H-H2O]+</td>\n      <td>12.309290</td>\n      <td>15546</td>\n      <td>110</td>\n      <td>80.20893\\t0.00308761\\n81.06973\\t0.01939406\\n81...</td>\n    </tr>\n  </tbody>\n</table>\n<p>64 rows × 8 columns</p>\n</div>"
     },
     "execution_count": 120,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "test_set_cer_not_found"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 115,
   "outputs": [
    {
     "data": {
      "text/plain": "35"
     },
     "execution_count": 115,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(isf_result_cer['isf_candidate_NAME'].unique())"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 116,
   "outputs": [],
   "source": [
    "isf_result_cer_precursor_found = isf_result_cer[isf_result_cer['Precursor_found']==True]"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 118,
   "outputs": [
    {
     "data": {
      "text/plain": "                      isf_candidate_NAME  isf_candidate_PRECURSORMZ  \\\n0           Cer 32:1;2O|Cer 16:1;2O/16:0                   492.4779   \n1           Cer 33:1;2O|Cer 17:1;2O/16:0                   506.4939   \n2           Cer 34:2;2O|Cer 18:2;2O/16:0                   518.4928   \n3           Cer 34:1;2O|Cer 18:1;2O/16:0                   520.5096   \n5           Cer 35:1;2O|Cer 19:1;2O/16:0                   534.5250   \n8           Cer 36:2;2O|Cer 18:2;2O/18:0                   546.5251   \n9           Cer 36:1;2O|Cer 18:1;2O/18:0                   548.5410   \n10          Cer 36:1;2O|Cer 18:1;2O/18:0                   548.5410   \n13          Cer 37:1;2O|Cer 19:1;2O/18:0                   562.5566   \n14          Cer 38:2;2O|Cer 18:2;2O/20:0                   574.5543   \n15          Cer 38:1;2O|Cer 20:1;2O/18:0                   576.5718   \n19          Cer 39:1;2O|Cer 16:1;2O/23:0                   590.5878   \n20          Cer 40:2;2O|Cer 18:2;2O/22:0                   602.5865   \n22          Cer 40:1;2O|Cer 18:1;2O/22:0                   604.6035   \n26          Cer 41:2;2O|Cer 18:2;2O/23:0                   616.6028   \n27        Cer 40:2;3O|Cer 18:1;2O/22:1;O                   618.5828   \n28          Cer 41:1;2O|Cer 18:1;2O/23:0                   618.6194   \n29          Cer 41:1;2O|Cer 18:1;2O/23:0                   618.6194   \n32          Cer 42:2;2O|Cer 18:1;2O/24:1                   630.6192   \n37          Cer 42:2;2O|Cer 18:1;2O/24:1                   630.6207   \n39          Cer 42:2;2O|Cer 18:1;2O/24:1                   630.6207   \n40          Cer 42:2;2O|Cer 18:1;2O/24:1                   630.6207   \n41          Cer 42:1;2O|Cer 18:1;2O/24:0                   632.6343   \n42          Cer 42:1;2O|Cer 18:1;2O/24:0                   632.6343   \n43        Cer 41:1;3O|Cer 18:1;2O/23:0;O                   634.6143   \n46        Cer 42:2;3O|Cer 18:1;2O/24:1;O                   646.6143   \n47          Cer 43:1;2O|Cer 19:1;2O/24:0                   646.6510   \n48          Cer 44:1;2O|Cer 20:1;2O/24:0                   660.6655   \n49        Cer 43:1;3O|Cer 18:1;2O/25:0;O                   662.6440   \n50        Cer 43:1;3O|Cer 18:1;2O/25:0;O                   662.6440   \n52        Cer 44:2;3O|Cer 18:1;2O/26:1;O                   674.6451   \n53        Cer 44:2;3O|Cer 18:1;2O/26:1;O                   674.6451   \n54        Cer 44:2;3O|Cer 18:1;2O/26:1;O                   674.6451   \n55        Cer 44:2;3O|Cer 18:1;2O/26:1;O                   674.6451   \n56          Cer 45:1;2O|Cer 20:1;2O/25:0                   674.6812   \n58    HexCer 36:1;2O|HexCer 18:1;2O/18:0                   710.5934   \n60    HexCer 36:1;2O|HexCer 18:1;2O/18:0                   710.5935   \n61    HexCer 36:1;2O|HexCer 18:1;2O/18:0                   710.5935   \n65    HexCer 40:1;2O|HexCer 18:1;2O/22:0                   766.6572   \n68    HexCer 41:1;2O|HexCer 18:1;2O/23:0                   780.6710   \n71  HexCer 40:1;3O|HexCer 18:1;2O/22:0;O                   782.6508   \n73    HexCer 42:2;2O|HexCer 18:1;2O/24:1                   792.6721   \n78    HexCer 42:2;2O|HexCer 18:1;2O/24:1                   792.6734   \n81    HexCer 42:1;2O|HexCer 18:1;2O/24:0                   794.6886   \n83  HexCer 41:1;3O|HexCer 18:1;2O/23:0;O                   796.6675   \n84  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O                   808.6673   \n87  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O                   808.6680   \n92    HexCer 44:2;2O|HexCer 18:1;2O/26:1                   820.7050   \n\n   isf_candidate_PRECURSORTYPE  isf_candidate_RETENTIONTIME  \\\n0                   [M+H-H2O]+                     5.798461   \n1                   [M+H-H2O]+                     6.155385   \n2                   [M+H-H2O]+                     5.914893   \n3                   [M+H-H2O]+                     6.521748   \n5                   [M+H-H2O]+                     6.884373   \n8                   [M+H-H2O]+                     6.645620   \n9                   [M+H-H2O]+                     7.261911   \n10                  [M+H-H2O]+                     7.261911   \n13                  [M+H-H2O]+                     7.505844   \n14                  [M+H-H2O]+                     7.372484   \n15                  [M+H-H2O]+                     7.997074   \n19                  [M+H-H2O]+                     8.352476   \n20                  [M+H-H2O]+                     8.082455   \n22                  [M+H-H2O]+                     8.684995   \n26                  [M+H-H2O]+                     8.436681   \n27                  [M+H-H2O]+                     7.112741   \n28                  [M+H-H2O]+                     9.016577   \n29                  [M+H-H2O]+                     9.016577   \n32                  [M+H-H2O]+                     8.656844   \n37                  [M+H-H2O]+                     7.969444   \n39                  [M+H-H2O]+                     7.969444   \n40                  [M+H-H2O]+                     7.969444   \n41                  [M+H-H2O]+                     9.331990   \n42                  [M+H-H2O]+                     9.331990   \n43                  [M+H-H2O]+                     8.167320   \n46                  [M+H-H2O]+                    10.845270   \n47                  [M+H-H2O]+                     9.543724   \n48                  [M+H-H2O]+                     9.918159   \n49                  [M+H-H2O]+                     8.853613   \n50                  [M+H-H2O]+                     8.853613   \n52                  [M+H-H2O]+                     8.457496   \n53                  [M+H-H2O]+                     8.457496   \n54                  [M+H-H2O]+                     8.457496   \n55                  [M+H-H2O]+                     8.457496   \n56                  [M+H-H2O]+                    10.188910   \n58                  [M+H-H2O]+                     6.566383   \n60                  [M+H-H2O]+                     5.599469   \n61                  [M+H-H2O]+                     5.599469   \n65                  [M+H-H2O]+                     8.006468   \n68                  [M+H-H2O]+                     8.333096   \n71                  [M+H-H2O]+                     7.819222   \n73                  [M+H-H2O]+                     6.878022   \n78                  [M+H-H2O]+                     7.976888   \n81                  [M+H-H2O]+                     8.677242   \n83                  [M+H-H2O]+                     8.157617   \n84                  [M+H-H2O]+                     6.753980   \n87                  [M+H-H2O]+                     7.790556   \n92                  [M+H-H2O]+                     8.625407   \n\n   isf_candidate_Comment                                isf_candidate_peaks  \\\n0                   4236  57.06882\\t0.01387684\\n60.04371\\t0.02465618\\n71...   \n1                   4385  27.55839\\t0.00155925\\n66.74819\\t0.00155925\\n73...   \n2                   4542  67.05524\\t0.00704556\\n80.68571\\t0.00122123\\n82...   \n3                   4570  45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...   \n5                   4763  43.05419\\t0.01098901\\n50.51033\\t0.0008311\\n56....   \n8                   4962  56.04802\\t0.02704589\\n56.06617\\t0.00191939\\n88...   \n9                   4993  36.34868\\t8.551e-05\\n41.03781\\t0.00012399\\n43....   \n10                  4993  36.34868\\t8.551e-05\\n41.03781\\t0.00012399\\n43....   \n13                  5221  38.96527\\t0.00418545\\n46.06636\\t0.01625885\\n46...   \n14                  5436  60.04437\\t0.02755566\\n69.06776\\t0.00836511\\n69...   \n15                  5498  56.04987\\t0.00819582\\n56.09683\\t0.00012585\\n57...   \n19                  5741  55.05446\\t0.0117335\\n55.08654\\t0.00037411\\n57....   \n20                  6001  36.78151\\t0.00027742\\n56.05012\\t0.01009821\\n57...   \n22                  6076  60.0428\\t0.04167435\\n60.07937\\t0.0012908\\n83.0...   \n26                  6344  27.19147\\t0.00352855\\n31.65111\\t0.00044107\\n43...   \n27                  6378  55.05424\\t0.05601375\\n55.08156\\t0.00446735\\n71...   \n28                  6383  35.20171\\t0.00033624\\n55.05093\\t0.00489949\\n55...   \n29                  6383  35.20171\\t0.00033624\\n55.05093\\t0.00489949\\n55...   \n32                  6669  43.05457\\t0.00229061\\n43.0733\\t0.00019382\\n43....   \n37                  6671  43.05554\\t0.00259451\\n60.04461\\t0.01575241\\n60...   \n39                  6671  43.05554\\t0.00259451\\n60.04461\\t0.01575241\\n60...   \n40                  6671  43.05554\\t0.00259451\\n60.04461\\t0.01575241\\n60...   \n41                  6737  56.04886\\t0.00433809\\n57.07135\\t0.00400224\\n60...   \n42                  6737  56.04886\\t0.00433809\\n57.07135\\t0.00400224\\n60...   \n43                  6777  55.05469\\t0.00655762\\n55.08638\\t0.0001842\\n56....   \n46                  7070  57.07001\\t0.02731635\\n57.10286\\t0.00092285\\n64...   \n47                  7075  55.05315\\t0.00314299\\n55.06837\\t0.00058106\\n57...   \n48                  7409  60.03891\\t0.01223713\\n81.06599\\t0.00942712\\n88...   \n49                  7441  54.45121\\t0.00230387\\n60.04451\\t0.03092033\\n60...   \n50                  7441  54.45121\\t0.00230387\\n60.04451\\t0.03092033\\n60...   \n52                  7719  29.36961\\t0.00045064\\n55.05428\\t0.00538267\\n55...   \n53                  7719  29.36961\\t0.00045064\\n55.05428\\t0.00538267\\n55...   \n54                  7719  29.36961\\t0.00045064\\n55.05428\\t0.00538267\\n55...   \n55                  7719  29.36961\\t0.00045064\\n55.05428\\t0.00538267\\n55...   \n56                  7724  32.47549\\t0.00307272\\n57.06875\\t0.04131103\\n64...   \n58                  8568  43.05503\\t0.00191373\\n43.07623\\t0.00011575\\n55...   \n60                  8569  45.03431\\t0.00248968\\n55.05351\\t0.00408218\\n55...   \n61                  8569  45.03431\\t0.00248968\\n55.05351\\t0.00408218\\n55...   \n65                 10175  33.33054\\t5.737e-05\\n43.01849\\t0.00213087\\n43....   \n68                 10644  56.04875\\t0.00798403\\n60.04548\\t0.01775021\\n60...   \n71                 10712  32.77817\\t4.232e-05\\n36.4912\\t3.366e-05\\n39.13...   \n73                 11073  38.96317\\t0.00057695\\n44.1397\\t0.00026757\\n45....   \n78                 11074  41.04015\\t0.00043595\\n41.45441\\t0.00018874\\n43...   \n81                 11158  43.05358\\t0.00017554\\n44.04753\\t0.00046369\\n55...   \n83                 11237  43.0175\\t0.00038277\\n43.03069\\t0.00040528\\n43....   \n84                 11724  56.04818\\t0.00279832\\n56.08145\\t0.00018655\\n57...   \n87                 11726  29.56089\\t9.64e-05\\n43.01842\\t0.00017564\\n43.0...   \n92                 12206  26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....   \n\n                           Compound_NAME  Compound_PRECURSORMZ  \\\n0           Cer 32:1;2O|Cer 16:1;2O/16:0              510.4880   \n1           Cer 33:1;2O|Cer 17:1;2O/16:0              524.5045   \n2           Cer 34:2;2O|Cer 18:2;2O/16:0              536.5042   \n3           Cer 34:1;2O|Cer 18:1;2O/16:0              538.5206   \n5           Cer 35:1;2O|Cer 19:1;2O/16:0              552.5356   \n8           Cer 36:2;2O|Cer 18:2;2O/18:0              564.5355   \n9           Cer 36:1;2O|Cer 18:1;2O/18:0              566.5516   \n10        Cer 38:1;3O|Cer 18:1;2O/20:0;O              610.5892   \n13          Cer 37:1;2O|Cer 19:1;2O/18:0              580.5675   \n14          Cer 38:2;2O|Cer 18:2;2O/20:0              592.5660   \n15          Cer 38:1;2O|Cer 20:1;2O/18:0              594.5827   \n19          Cer 39:1;2O|Cer 16:1;2O/23:0              608.5985   \n20          Cer 40:2;2O|Cer 18:2;2O/22:0              620.5974   \n22          Cer 40:1;2O|Cer 18:1;2O/22:0              622.6137   \n26          Cer 41:2;2O|Cer 18:2;2O/23:0              634.6131   \n27        Cer 40:2;3O|Cer 18:1;2O/22:1;O              636.5921   \n28          Cer 41:1;2O|Cer 18:1;2O/23:0              636.6301   \n29        Cer 43:1;3O|Cer 18:1;2O/25:0;O              680.6675   \n32          Cer 42:2;2O|Cer 18:1;2O/24:1              648.6302   \n37          Cer 42:2;2O|Cer 18:1;2O/24:1              648.6296   \n39    HexCer 42:2;2O|HexCer 18:1;2O/24:1              810.6844   \n40  HexCer 44:2;3O|HexCer 18:1;2O/26:1;O              854.7202   \n41          Cer 42:1;2O|Cer 18:1;2O/24:0              650.6461   \n42        Cer 44:1;3O|Cer 18:1;2O/26:0;O              694.6833   \n43  HexCer 41:1;3O|HexCer 18:1;2O/23:0;O              814.6828   \n46        Cer 42:2;3O|Cer 18:1;2O/24:1;O              664.6246   \n47          Cer 43:1;2O|Cer 19:1;2O/24:0              664.6613   \n48          Cer 44:1;2O|Cer 20:1;2O/24:0              678.6766   \n49        Cer 43:1;3O|Cer 18:1;2O/25:0;O              680.6582   \n50  HexCer 43:1;3O|HexCer 18:1;2O/25:0;O              842.7106   \n52        Cer 44:2;3O|Cer 18:1;2O/26:1;O              692.6553   \n53    HexCer 44:3;2O|HexCer 18:1;2O/26:2              836.6986   \n54              w/o MS2:TG 9:0_14:1_26:2              837.6995   \n55  HexCer 44:2;3O|HexCer 18:1;2O/26:1;O              854.7094   \n56          Cer 45:1;2O|Cer 20:1;2O/25:0              692.6917   \n58    HexCer 36:1;2O|HexCer 18:1;2O/18:0              728.6039   \n60    HexCer 36:1;2O|HexCer 18:1;2O/18:0              728.6049   \n61    HexCer 36:1;2O|HexCer 18:1;2O/18:0              728.6052   \n65    HexCer 40:1;2O|HexCer 18:1;2O/22:0              784.6677   \n68    HexCer 41:1;2O|HexCer 18:1;2O/23:0              798.6820   \n71  HexCer 40:1;3O|HexCer 18:1;2O/22:0;O              800.6615   \n73    HexCer 42:2;2O|HexCer 18:1;2O/24:1              810.6830   \n78    HexCer 42:2;2O|HexCer 18:1;2O/24:1              810.6844   \n81    HexCer 42:1;2O|HexCer 18:1;2O/24:0              812.6990   \n83  HexCer 41:1;3O|HexCer 18:1;2O/23:0;O              814.6828   \n84  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O              826.6772   \n87  HexCer 42:2;3O|HexCer 18:1;2O/24:1;O              826.6780   \n92    HexCer 44:2;2O|HexCer 18:1;2O/26:1              838.7150   \n\n   Compound_PRECURSORTYPE  Compound_RETENTIONTIME Compound_Comment  \\\n0                  [M+H]+                5.799152             4453   \n1                  [M+H]+                6.154627             4632   \n2                  [M+H]+                5.913251             4797   \n3                  [M+H]+                6.522254             4843   \n5                  [M+H]+                6.874583             5082   \n8                  [M+H]+                6.644971             5263   \n9                  [M+H]+                7.262274             5300   \n10                 [M+H]+                7.244513             6218   \n13                 [M+H]+                7.503470             5577   \n14                 [M+H]+                7.356333             5776   \n15                 [M+H]+                7.997410             5812   \n19                 [M+H]+                8.352654             6165   \n20                 [M+H]+                8.085923             6429   \n22                 [M+H]+                8.684034             6462   \n26                 [M+H]+                8.436006             6775   \n27                 [M+H]+                7.109264             6807   \n28                 [M+H]+                9.017148             6812   \n29                 [M+H]+                9.017305             7839   \n32                 [M+H]+                8.654634             7117   \n37                 [M+H]+                7.969444             7116   \n39                 [M+H]+                7.975537            11820   \n40                 [M+H]+                7.969444            13630   \n41                 [M+H]+                9.332531             7157   \n42                 [M+H]+                9.335785             8209   \n43                 [M+H]+                8.176950            11965   \n46                 [M+H]+               10.847540             7488   \n47                 [M+H]+                9.542052             7494   \n48                 [M+H]+                9.924970             7800   \n49                 [M+H]+                8.820296             7833   \n50                 [M+H]+                8.824711            13127   \n52                 [M+H]+                8.455118             8118   \n53                 [M+H]+                8.455118            12858   \n54                 [M+H]+                8.456783            12905   \n55                 [M+H]+                8.454362            13629   \n56                 [M+H]+               10.190190             8128   \n58                 [M+H]+                6.568336             9036   \n60                 [M+H]+                5.586362             9037   \n61                 [M+H]+                5.534847             9038   \n65                 [M+H]+                8.015249            10790   \n68                 [M+H]+                8.345836            11330   \n71                 [M+H]+                7.818092            11418   \n73                 [M+H]+                6.878022            11817   \n78                 [M+H]+                7.975537            11820   \n81                 [M+H]+                8.675859            11900   \n83                 [M+H]+                8.176950            11965   \n84                 [M+H]+                6.756075            12473   \n87                 [M+H]+                7.794815            12474   \n92                 [M+H]+                8.625877            12964   \n\n                                       Compound_peaks  Entropy_similarity  \\\n0   38.96334\\t0.00489191\\n38.99703\\t0.00014646\\n46...            0.795114   \n1   30.03276\\t0.00123173\\n43.05368\\t6.972e-05\\n46....            0.678992   \n2   30.41305\\t0.00522317\\n67.05316\\t0.00884378\\n67...            0.698308   \n3   37.86623\\t0.00010456\\n55.05582\\t0.00093429\\n56...            0.795452   \n5   25.90779\\t0.00021005\\n32.15372\\t0.00024506\\n32...            0.812092   \n8   56.29996\\t0.00049838\\n57.03449\\t0.00422696\\n57...            0.694532   \n9   38.96412\\t0.00121861\\n38.97581\\t0.00016332\\n56...            0.871733   \n10  45.04505\\t0.15609343\\n45.08312\\t0.00165782\\n45...            0.698033   \n13  45.04551\\t0.02258926\\n45.08066\\t0.00145737\\n67...            0.649125   \n14  52.59546\\t0.00035528\\n56.04913\\t0.01225722\\n56...            0.720043   \n15  42.32231\\t0.00059177\\n57.06936\\t0.00526365\\n58...            0.853455   \n19  57.2304\\t0.00178587\\n60.04553\\t0.04167021\\n60....            0.828411   \n20  60.0442\\t0.01421177\\n60.0813\\t0.00027243\\n80.9...            0.775734   \n22  60.04042\\t0.00635295\\n71.08508\\t0.00095575\\n73...            0.677009   \n26  53.65172\\t0.00052973\\n56.04893\\t0.00216307\\n57...            0.754623   \n27  67.14059\\t0.00200767\\n71.08346\\t0.01076839\\n74...            0.533524   \n28  67.05275\\t0.01668492\\n67.08744\\t0.00092694\\n85...            0.792259   \n29  45.04458\\t0.0890411\\n45.07627\\t0.0017459\\n57.0...            0.571363   \n32  33.01247\\t9.975e-05\\n33.88058\\t0.00019951\\n45....            0.834467   \n37  102.23128\\t0.00135205\\n105.06361\\t0.00956838\\n...            0.618064   \n39  41.03872\\t0.0001204\\n43.01831\\t0.00017964\\n43....            0.749785   \n40  31.15549\\t0.00014368\\n38.96255\\t3.25e-05\\n40.8...            0.597476   \n41  30.23444\\t0.0004147\\n56.04942\\t0.00484374\\n56....            0.892229   \n42  45.03405\\t0.00748299\\n45.04522\\t0.07421769\\n45...            0.707980   \n43  29.72099\\t0.00010798\\n43.05451\\t0.00025327\\n44...            0.609406   \n46  54.55896\\t0.00127342\\n59.06019\\t0.02001092\\n69...            0.534489   \n47  56.04905\\t0.00152837\\n57.07076\\t0.00376215\\n57...            0.890265   \n48  35.08009\\t0.00045563\\n43.05442\\t0.00570877\\n43...            0.848336   \n49  45.04465\\t0.01105912\\n45.07368\\t0.00053169\\n67...            0.699601   \n50  60.0451\\t0.00533974\\n61.04157\\t0.00137943\\n67....            0.566974   \n52  42.58962\\t0.0006198\\n60.04438\\t0.00237591\\n60....            0.826236   \n53  28.08492\\t4.695e-05\\n42.03447\\t0.00036974\\n43....            0.849198   \n54  43.01797\\t0.00065505\\n43.03772\\t4.508e-05\\n43....            0.669739   \n55  31.15549\\t0.00014368\\n38.96255\\t3.25e-05\\n40.8...            0.690992   \n56  81.06773\\t0.01925722\\n85.11775\\t0.00154746\\n88...            0.612160   \n58  41.03971\\t0.00039408\\n43.01847\\t0.00037862\\n43...            0.869665   \n60  30.03414\\t0.00091493\\n38.96114\\t0.00187082\\n43...            0.585593   \n61  30.03414\\t0.00091493\\n38.96114\\t0.00187082\\n43...            0.585593   \n65  34.99379\\t6.305e-05\\n41.94608\\t0.00014712\\n43....            0.847794   \n68  43.05371\\t0.00166234\\n43.10927\\t0.00015258\\n43...            0.584409   \n71  30.03371\\t0.00037189\\n37.96911\\t3.041e-05\\n43....            0.906923   \n73  44.0514\\t0.00023378\\n45.9155\\t6.466e-05\\n58.06...            0.862477   \n78  41.03872\\t0.0001204\\n43.01831\\t0.00017964\\n43....            0.897834   \n81  43.01873\\t0.00045446\\n43.05289\\t0.00145634\\n43...            0.917260   \n83  29.72099\\t0.00010798\\n43.05451\\t0.00025327\\n44...            0.832111   \n84  43.05407\\t0.00241847\\n43.07323\\t0.0001782\\n43....            0.860416   \n87  38.89786\\t5.071e-05\\n39.61248\\t4.837e-05\\n41.0...            0.943155   \n92  39.21282\\t0.00014495\\n41.03755\\t0.00028001\\n41...            0.827168   \n\n    Precursor_found  \n0              True  \n1              True  \n2              True  \n3              True  \n5              True  \n8              True  \n9              True  \n10             True  \n13             True  \n14             True  \n15             True  \n19             True  \n20             True  \n22             True  \n26             True  \n27             True  \n28             True  \n29             True  \n32             True  \n37             True  \n39             True  \n40             True  \n41             True  \n42             True  \n43             True  \n46             True  \n47             True  \n48             True  \n49             True  \n50             True  \n52             True  \n53             True  \n54             True  \n55             True  \n56             True  \n58             True  \n60             True  \n61             True  \n65             True  \n68             True  \n71             True  \n73             True  \n78             True  \n81             True  \n83             True  \n84             True  \n87             True  \n92             True  ",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>isf_candidate_NAME</th>\n      <th>isf_candidate_PRECURSORMZ</th>\n      <th>isf_candidate_PRECURSORTYPE</th>\n      <th>isf_candidate_RETENTIONTIME</th>\n      <th>isf_candidate_Comment</th>\n      <th>isf_candidate_peaks</th>\n      <th>Compound_NAME</th>\n      <th>Compound_PRECURSORMZ</th>\n      <th>Compound_PRECURSORTYPE</th>\n      <th>Compound_RETENTIONTIME</th>\n      <th>Compound_Comment</th>\n      <th>Compound_peaks</th>\n      <th>Entropy_similarity</th>\n      <th>Precursor_found</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>Cer 32:1;2O|Cer 16:1;2O/16:0</td>\n      <td>492.4779</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.798461</td>\n      <td>4236</td>\n      <td>57.06882\\t0.01387684\\n60.04371\\t0.02465618\\n71...</td>\n      <td>Cer 32:1;2O|Cer 16:1;2O/16:0</td>\n      <td>510.4880</td>\n      <td>[M+H]+</td>\n      <td>5.799152</td>\n      <td>4453</td>\n      <td>38.96334\\t0.00489191\\n38.99703\\t0.00014646\\n46...</td>\n      <td>0.795114</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>Cer 33:1;2O|Cer 17:1;2O/16:0</td>\n      <td>506.4939</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.155385</td>\n      <td>4385</td>\n      <td>27.55839\\t0.00155925\\n66.74819\\t0.00155925\\n73...</td>\n      <td>Cer 33:1;2O|Cer 17:1;2O/16:0</td>\n      <td>524.5045</td>\n      <td>[M+H]+</td>\n      <td>6.154627</td>\n      <td>4632</td>\n      <td>30.03276\\t0.00123173\\n43.05368\\t6.972e-05\\n46....</td>\n      <td>0.678992</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>Cer 34:2;2O|Cer 18:2;2O/16:0</td>\n      <td>518.4928</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.914893</td>\n      <td>4542</td>\n      <td>67.05524\\t0.00704556\\n80.68571\\t0.00122123\\n82...</td>\n      <td>Cer 34:2;2O|Cer 18:2;2O/16:0</td>\n      <td>536.5042</td>\n      <td>[M+H]+</td>\n      <td>5.913251</td>\n      <td>4797</td>\n      <td>30.41305\\t0.00522317\\n67.05316\\t0.00884378\\n67...</td>\n      <td>0.698308</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>520.5096</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.521748</td>\n      <td>4570</td>\n      <td>45.03322\\t0.01689818\\n57.06935\\t0.02692253\\n11...</td>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>538.5206</td>\n      <td>[M+H]+</td>\n      <td>6.522254</td>\n      <td>4843</td>\n      <td>37.86623\\t0.00010456\\n55.05582\\t0.00093429\\n56...</td>\n      <td>0.795452</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>5</th>\n      <td>Cer 35:1;2O|Cer 19:1;2O/16:0</td>\n      <td>534.5250</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.884373</td>\n      <td>4763</td>\n      <td>43.05419\\t0.01098901\\n50.51033\\t0.0008311\\n56....</td>\n      <td>Cer 35:1;2O|Cer 19:1;2O/16:0</td>\n      <td>552.5356</td>\n      <td>[M+H]+</td>\n      <td>6.874583</td>\n      <td>5082</td>\n      <td>25.90779\\t0.00021005\\n32.15372\\t0.00024506\\n32...</td>\n      <td>0.812092</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>8</th>\n      <td>Cer 36:2;2O|Cer 18:2;2O/18:0</td>\n      <td>546.5251</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.645620</td>\n      <td>4962</td>\n      <td>56.04802\\t0.02704589\\n56.06617\\t0.00191939\\n88...</td>\n      <td>Cer 36:2;2O|Cer 18:2;2O/18:0</td>\n      <td>564.5355</td>\n      <td>[M+H]+</td>\n      <td>6.644971</td>\n      <td>5263</td>\n      <td>56.29996\\t0.00049838\\n57.03449\\t0.00422696\\n57...</td>\n      <td>0.694532</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>9</th>\n      <td>Cer 36:1;2O|Cer 18:1;2O/18:0</td>\n      <td>548.5410</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.261911</td>\n      <td>4993</td>\n      <td>36.34868\\t8.551e-05\\n41.03781\\t0.00012399\\n43....</td>\n      <td>Cer 36:1;2O|Cer 18:1;2O/18:0</td>\n      <td>566.5516</td>\n      <td>[M+H]+</td>\n      <td>7.262274</td>\n      <td>5300</td>\n      <td>38.96412\\t0.00121861\\n38.97581\\t0.00016332\\n56...</td>\n      <td>0.871733</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>10</th>\n      <td>Cer 36:1;2O|Cer 18:1;2O/18:0</td>\n      <td>548.5410</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.261911</td>\n      <td>4993</td>\n      <td>36.34868\\t8.551e-05\\n41.03781\\t0.00012399\\n43....</td>\n      <td>Cer 38:1;3O|Cer 18:1;2O/20:0;O</td>\n      <td>610.5892</td>\n      <td>[M+H]+</td>\n      <td>7.244513</td>\n      <td>6218</td>\n      <td>45.04505\\t0.15609343\\n45.08312\\t0.00165782\\n45...</td>\n      <td>0.698033</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>13</th>\n      <td>Cer 37:1;2O|Cer 19:1;2O/18:0</td>\n      <td>562.5566</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.505844</td>\n      <td>5221</td>\n      <td>38.96527\\t0.00418545\\n46.06636\\t0.01625885\\n46...</td>\n      <td>Cer 37:1;2O|Cer 19:1;2O/18:0</td>\n      <td>580.5675</td>\n      <td>[M+H]+</td>\n      <td>7.503470</td>\n      <td>5577</td>\n      <td>45.04551\\t0.02258926\\n45.08066\\t0.00145737\\n67...</td>\n      <td>0.649125</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>14</th>\n      <td>Cer 38:2;2O|Cer 18:2;2O/20:0</td>\n      <td>574.5543</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.372484</td>\n      <td>5436</td>\n      <td>60.04437\\t0.02755566\\n69.06776\\t0.00836511\\n69...</td>\n      <td>Cer 38:2;2O|Cer 18:2;2O/20:0</td>\n      <td>592.5660</td>\n      <td>[M+H]+</td>\n      <td>7.356333</td>\n      <td>5776</td>\n      <td>52.59546\\t0.00035528\\n56.04913\\t0.01225722\\n56...</td>\n      <td>0.720043</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>15</th>\n      <td>Cer 38:1;2O|Cer 20:1;2O/18:0</td>\n      <td>576.5718</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.997074</td>\n      <td>5498</td>\n      <td>56.04987\\t0.00819582\\n56.09683\\t0.00012585\\n57...</td>\n      <td>Cer 38:1;2O|Cer 20:1;2O/18:0</td>\n      <td>594.5827</td>\n      <td>[M+H]+</td>\n      <td>7.997410</td>\n      <td>5812</td>\n      <td>42.32231\\t0.00059177\\n57.06936\\t0.00526365\\n58...</td>\n      <td>0.853455</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>19</th>\n      <td>Cer 39:1;2O|Cer 16:1;2O/23:0</td>\n      <td>590.5878</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.352476</td>\n      <td>5741</td>\n      <td>55.05446\\t0.0117335\\n55.08654\\t0.00037411\\n57....</td>\n      <td>Cer 39:1;2O|Cer 16:1;2O/23:0</td>\n      <td>608.5985</td>\n      <td>[M+H]+</td>\n      <td>8.352654</td>\n      <td>6165</td>\n      <td>57.2304\\t0.00178587\\n60.04553\\t0.04167021\\n60....</td>\n      <td>0.828411</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>20</th>\n      <td>Cer 40:2;2O|Cer 18:2;2O/22:0</td>\n      <td>602.5865</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.082455</td>\n      <td>6001</td>\n      <td>36.78151\\t0.00027742\\n56.05012\\t0.01009821\\n57...</td>\n      <td>Cer 40:2;2O|Cer 18:2;2O/22:0</td>\n      <td>620.5974</td>\n      <td>[M+H]+</td>\n      <td>8.085923</td>\n      <td>6429</td>\n      <td>60.0442\\t0.01421177\\n60.0813\\t0.00027243\\n80.9...</td>\n      <td>0.775734</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>22</th>\n      <td>Cer 40:1;2O|Cer 18:1;2O/22:0</td>\n      <td>604.6035</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.684995</td>\n      <td>6076</td>\n      <td>60.0428\\t0.04167435\\n60.07937\\t0.0012908\\n83.0...</td>\n      <td>Cer 40:1;2O|Cer 18:1;2O/22:0</td>\n      <td>622.6137</td>\n      <td>[M+H]+</td>\n      <td>8.684034</td>\n      <td>6462</td>\n      <td>60.04042\\t0.00635295\\n71.08508\\t0.00095575\\n73...</td>\n      <td>0.677009</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>26</th>\n      <td>Cer 41:2;2O|Cer 18:2;2O/23:0</td>\n      <td>616.6028</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.436681</td>\n      <td>6344</td>\n      <td>27.19147\\t0.00352855\\n31.65111\\t0.00044107\\n43...</td>\n      <td>Cer 41:2;2O|Cer 18:2;2O/23:0</td>\n      <td>634.6131</td>\n      <td>[M+H]+</td>\n      <td>8.436006</td>\n      <td>6775</td>\n      <td>53.65172\\t0.00052973\\n56.04893\\t0.00216307\\n57...</td>\n      <td>0.754623</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>27</th>\n      <td>Cer 40:2;3O|Cer 18:1;2O/22:1;O</td>\n      <td>618.5828</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.112741</td>\n      <td>6378</td>\n      <td>55.05424\\t0.05601375\\n55.08156\\t0.00446735\\n71...</td>\n      <td>Cer 40:2;3O|Cer 18:1;2O/22:1;O</td>\n      <td>636.5921</td>\n      <td>[M+H]+</td>\n      <td>7.109264</td>\n      <td>6807</td>\n      <td>67.14059\\t0.00200767\\n71.08346\\t0.01076839\\n74...</td>\n      <td>0.533524</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>28</th>\n      <td>Cer 41:1;2O|Cer 18:1;2O/23:0</td>\n      <td>618.6194</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.016577</td>\n      <td>6383</td>\n      <td>35.20171\\t0.00033624\\n55.05093\\t0.00489949\\n55...</td>\n      <td>Cer 41:1;2O|Cer 18:1;2O/23:0</td>\n      <td>636.6301</td>\n      <td>[M+H]+</td>\n      <td>9.017148</td>\n      <td>6812</td>\n      <td>67.05275\\t0.01668492\\n67.08744\\t0.00092694\\n85...</td>\n      <td>0.792259</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>29</th>\n      <td>Cer 41:1;2O|Cer 18:1;2O/23:0</td>\n      <td>618.6194</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.016577</td>\n      <td>6383</td>\n      <td>35.20171\\t0.00033624\\n55.05093\\t0.00489949\\n55...</td>\n      <td>Cer 43:1;3O|Cer 18:1;2O/25:0;O</td>\n      <td>680.6675</td>\n      <td>[M+H]+</td>\n      <td>9.017305</td>\n      <td>7839</td>\n      <td>45.04458\\t0.0890411\\n45.07627\\t0.0017459\\n57.0...</td>\n      <td>0.571363</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>32</th>\n      <td>Cer 42:2;2O|Cer 18:1;2O/24:1</td>\n      <td>630.6192</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.656844</td>\n      <td>6669</td>\n      <td>43.05457\\t0.00229061\\n43.0733\\t0.00019382\\n43....</td>\n      <td>Cer 42:2;2O|Cer 18:1;2O/24:1</td>\n      <td>648.6302</td>\n      <td>[M+H]+</td>\n      <td>8.654634</td>\n      <td>7117</td>\n      <td>33.01247\\t9.975e-05\\n33.88058\\t0.00019951\\n45....</td>\n      <td>0.834467</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>37</th>\n      <td>Cer 42:2;2O|Cer 18:1;2O/24:1</td>\n      <td>630.6207</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.969444</td>\n      <td>6671</td>\n      <td>43.05554\\t0.00259451\\n60.04461\\t0.01575241\\n60...</td>\n      <td>Cer 42:2;2O|Cer 18:1;2O/24:1</td>\n      <td>648.6296</td>\n      <td>[M+H]+</td>\n      <td>7.969444</td>\n      <td>7116</td>\n      <td>102.23128\\t0.00135205\\n105.06361\\t0.00956838\\n...</td>\n      <td>0.618064</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>39</th>\n      <td>Cer 42:2;2O|Cer 18:1;2O/24:1</td>\n      <td>630.6207</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.969444</td>\n      <td>6671</td>\n      <td>43.05554\\t0.00259451\\n60.04461\\t0.01575241\\n60...</td>\n      <td>HexCer 42:2;2O|HexCer 18:1;2O/24:1</td>\n      <td>810.6844</td>\n      <td>[M+H]+</td>\n      <td>7.975537</td>\n      <td>11820</td>\n      <td>41.03872\\t0.0001204\\n43.01831\\t0.00017964\\n43....</td>\n      <td>0.749785</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>40</th>\n      <td>Cer 42:2;2O|Cer 18:1;2O/24:1</td>\n      <td>630.6207</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.969444</td>\n      <td>6671</td>\n      <td>43.05554\\t0.00259451\\n60.04461\\t0.01575241\\n60...</td>\n      <td>HexCer 44:2;3O|HexCer 18:1;2O/26:1;O</td>\n      <td>854.7202</td>\n      <td>[M+H]+</td>\n      <td>7.969444</td>\n      <td>13630</td>\n      <td>31.15549\\t0.00014368\\n38.96255\\t3.25e-05\\n40.8...</td>\n      <td>0.597476</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>41</th>\n      <td>Cer 42:1;2O|Cer 18:1;2O/24:0</td>\n      <td>632.6343</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.331990</td>\n      <td>6737</td>\n      <td>56.04886\\t0.00433809\\n57.07135\\t0.00400224\\n60...</td>\n      <td>Cer 42:1;2O|Cer 18:1;2O/24:0</td>\n      <td>650.6461</td>\n      <td>[M+H]+</td>\n      <td>9.332531</td>\n      <td>7157</td>\n      <td>30.23444\\t0.0004147\\n56.04942\\t0.00484374\\n56....</td>\n      <td>0.892229</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>42</th>\n      <td>Cer 42:1;2O|Cer 18:1;2O/24:0</td>\n      <td>632.6343</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.331990</td>\n      <td>6737</td>\n      <td>56.04886\\t0.00433809\\n57.07135\\t0.00400224\\n60...</td>\n      <td>Cer 44:1;3O|Cer 18:1;2O/26:0;O</td>\n      <td>694.6833</td>\n      <td>[M+H]+</td>\n      <td>9.335785</td>\n      <td>8209</td>\n      <td>45.03405\\t0.00748299\\n45.04522\\t0.07421769\\n45...</td>\n      <td>0.707980</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>43</th>\n      <td>Cer 41:1;3O|Cer 18:1;2O/23:0;O</td>\n      <td>634.6143</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.167320</td>\n      <td>6777</td>\n      <td>55.05469\\t0.00655762\\n55.08638\\t0.0001842\\n56....</td>\n      <td>HexCer 41:1;3O|HexCer 18:1;2O/23:0;O</td>\n      <td>814.6828</td>\n      <td>[M+H]+</td>\n      <td>8.176950</td>\n      <td>11965</td>\n      <td>29.72099\\t0.00010798\\n43.05451\\t0.00025327\\n44...</td>\n      <td>0.609406</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>46</th>\n      <td>Cer 42:2;3O|Cer 18:1;2O/24:1;O</td>\n      <td>646.6143</td>\n      <td>[M+H-H2O]+</td>\n      <td>10.845270</td>\n      <td>7070</td>\n      <td>57.07001\\t0.02731635\\n57.10286\\t0.00092285\\n64...</td>\n      <td>Cer 42:2;3O|Cer 18:1;2O/24:1;O</td>\n      <td>664.6246</td>\n      <td>[M+H]+</td>\n      <td>10.847540</td>\n      <td>7488</td>\n      <td>54.55896\\t0.00127342\\n59.06019\\t0.02001092\\n69...</td>\n      <td>0.534489</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>47</th>\n      <td>Cer 43:1;2O|Cer 19:1;2O/24:0</td>\n      <td>646.6510</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.543724</td>\n      <td>7075</td>\n      <td>55.05315\\t0.00314299\\n55.06837\\t0.00058106\\n57...</td>\n      <td>Cer 43:1;2O|Cer 19:1;2O/24:0</td>\n      <td>664.6613</td>\n      <td>[M+H]+</td>\n      <td>9.542052</td>\n      <td>7494</td>\n      <td>56.04905\\t0.00152837\\n57.07076\\t0.00376215\\n57...</td>\n      <td>0.890265</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>48</th>\n      <td>Cer 44:1;2O|Cer 20:1;2O/24:0</td>\n      <td>660.6655</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.918159</td>\n      <td>7409</td>\n      <td>60.03891\\t0.01223713\\n81.06599\\t0.00942712\\n88...</td>\n      <td>Cer 44:1;2O|Cer 20:1;2O/24:0</td>\n      <td>678.6766</td>\n      <td>[M+H]+</td>\n      <td>9.924970</td>\n      <td>7800</td>\n      <td>35.08009\\t0.00045563\\n43.05442\\t0.00570877\\n43...</td>\n      <td>0.848336</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>49</th>\n      <td>Cer 43:1;3O|Cer 18:1;2O/25:0;O</td>\n      <td>662.6440</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.853613</td>\n      <td>7441</td>\n      <td>54.45121\\t0.00230387\\n60.04451\\t0.03092033\\n60...</td>\n      <td>Cer 43:1;3O|Cer 18:1;2O/25:0;O</td>\n      <td>680.6582</td>\n      <td>[M+H]+</td>\n      <td>8.820296</td>\n      <td>7833</td>\n      <td>45.04465\\t0.01105912\\n45.07368\\t0.00053169\\n67...</td>\n      <td>0.699601</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>50</th>\n      <td>Cer 43:1;3O|Cer 18:1;2O/25:0;O</td>\n      <td>662.6440</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.853613</td>\n      <td>7441</td>\n      <td>54.45121\\t0.00230387\\n60.04451\\t0.03092033\\n60...</td>\n      <td>HexCer 43:1;3O|HexCer 18:1;2O/25:0;O</td>\n      <td>842.7106</td>\n      <td>[M+H]+</td>\n      <td>8.824711</td>\n      <td>13127</td>\n      <td>60.0451\\t0.00533974\\n61.04157\\t0.00137943\\n67....</td>\n      <td>0.566974</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>52</th>\n      <td>Cer 44:2;3O|Cer 18:1;2O/26:1;O</td>\n      <td>674.6451</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.457496</td>\n      <td>7719</td>\n      <td>29.36961\\t0.00045064\\n55.05428\\t0.00538267\\n55...</td>\n      <td>Cer 44:2;3O|Cer 18:1;2O/26:1;O</td>\n      <td>692.6553</td>\n      <td>[M+H]+</td>\n      <td>8.455118</td>\n      <td>8118</td>\n      <td>42.58962\\t0.0006198\\n60.04438\\t0.00237591\\n60....</td>\n      <td>0.826236</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>53</th>\n      <td>Cer 44:2;3O|Cer 18:1;2O/26:1;O</td>\n      <td>674.6451</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.457496</td>\n      <td>7719</td>\n      <td>29.36961\\t0.00045064\\n55.05428\\t0.00538267\\n55...</td>\n      <td>HexCer 44:3;2O|HexCer 18:1;2O/26:2</td>\n      <td>836.6986</td>\n      <td>[M+H]+</td>\n      <td>8.455118</td>\n      <td>12858</td>\n      <td>28.08492\\t4.695e-05\\n42.03447\\t0.00036974\\n43....</td>\n      <td>0.849198</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>54</th>\n      <td>Cer 44:2;3O|Cer 18:1;2O/26:1;O</td>\n      <td>674.6451</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.457496</td>\n      <td>7719</td>\n      <td>29.36961\\t0.00045064\\n55.05428\\t0.00538267\\n55...</td>\n      <td>w/o MS2:TG 9:0_14:1_26:2</td>\n      <td>837.6995</td>\n      <td>[M+H]+</td>\n      <td>8.456783</td>\n      <td>12905</td>\n      <td>43.01797\\t0.00065505\\n43.03772\\t4.508e-05\\n43....</td>\n      <td>0.669739</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>55</th>\n      <td>Cer 44:2;3O|Cer 18:1;2O/26:1;O</td>\n      <td>674.6451</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.457496</td>\n      <td>7719</td>\n      <td>29.36961\\t0.00045064\\n55.05428\\t0.00538267\\n55...</td>\n      <td>HexCer 44:2;3O|HexCer 18:1;2O/26:1;O</td>\n      <td>854.7094</td>\n      <td>[M+H]+</td>\n      <td>8.454362</td>\n      <td>13629</td>\n      <td>31.15549\\t0.00014368\\n38.96255\\t3.25e-05\\n40.8...</td>\n      <td>0.690992</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>56</th>\n      <td>Cer 45:1;2O|Cer 20:1;2O/25:0</td>\n      <td>674.6812</td>\n      <td>[M+H-H2O]+</td>\n      <td>10.188910</td>\n      <td>7724</td>\n      <td>32.47549\\t0.00307272\\n57.06875\\t0.04131103\\n64...</td>\n      <td>Cer 45:1;2O|Cer 20:1;2O/25:0</td>\n      <td>692.6917</td>\n      <td>[M+H]+</td>\n      <td>10.190190</td>\n      <td>8128</td>\n      <td>81.06773\\t0.01925722\\n85.11775\\t0.00154746\\n88...</td>\n      <td>0.612160</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>58</th>\n      <td>HexCer 36:1;2O|HexCer 18:1;2O/18:0</td>\n      <td>710.5934</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.566383</td>\n      <td>8568</td>\n      <td>43.05503\\t0.00191373\\n43.07623\\t0.00011575\\n55...</td>\n      <td>HexCer 36:1;2O|HexCer 18:1;2O/18:0</td>\n      <td>728.6039</td>\n      <td>[M+H]+</td>\n      <td>6.568336</td>\n      <td>9036</td>\n      <td>41.03971\\t0.00039408\\n43.01847\\t0.00037862\\n43...</td>\n      <td>0.869665</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>60</th>\n      <td>HexCer 36:1;2O|HexCer 18:1;2O/18:0</td>\n      <td>710.5935</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.599469</td>\n      <td>8569</td>\n      <td>45.03431\\t0.00248968\\n55.05351\\t0.00408218\\n55...</td>\n      <td>HexCer 36:1;2O|HexCer 18:1;2O/18:0</td>\n      <td>728.6049</td>\n      <td>[M+H]+</td>\n      <td>5.586362</td>\n      <td>9037</td>\n      <td>30.03414\\t0.00091493\\n38.96114\\t0.00187082\\n43...</td>\n      <td>0.585593</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>61</th>\n      <td>HexCer 36:1;2O|HexCer 18:1;2O/18:0</td>\n      <td>710.5935</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.599469</td>\n      <td>8569</td>\n      <td>45.03431\\t0.00248968\\n55.05351\\t0.00408218\\n55...</td>\n      <td>HexCer 36:1;2O|HexCer 18:1;2O/18:0</td>\n      <td>728.6052</td>\n      <td>[M+H]+</td>\n      <td>5.534847</td>\n      <td>9038</td>\n      <td>30.03414\\t0.00091493\\n38.96114\\t0.00187082\\n43...</td>\n      <td>0.585593</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>65</th>\n      <td>HexCer 40:1;2O|HexCer 18:1;2O/22:0</td>\n      <td>766.6572</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.006468</td>\n      <td>10175</td>\n      <td>33.33054\\t5.737e-05\\n43.01849\\t0.00213087\\n43....</td>\n      <td>HexCer 40:1;2O|HexCer 18:1;2O/22:0</td>\n      <td>784.6677</td>\n      <td>[M+H]+</td>\n      <td>8.015249</td>\n      <td>10790</td>\n      <td>34.99379\\t6.305e-05\\n41.94608\\t0.00014712\\n43....</td>\n      <td>0.847794</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>68</th>\n      <td>HexCer 41:1;2O|HexCer 18:1;2O/23:0</td>\n      <td>780.6710</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.333096</td>\n      <td>10644</td>\n      <td>56.04875\\t0.00798403\\n60.04548\\t0.01775021\\n60...</td>\n      <td>HexCer 41:1;2O|HexCer 18:1;2O/23:0</td>\n      <td>798.6820</td>\n      <td>[M+H]+</td>\n      <td>8.345836</td>\n      <td>11330</td>\n      <td>43.05371\\t0.00166234\\n43.10927\\t0.00015258\\n43...</td>\n      <td>0.584409</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>71</th>\n      <td>HexCer 40:1;3O|HexCer 18:1;2O/22:0;O</td>\n      <td>782.6508</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.819222</td>\n      <td>10712</td>\n      <td>32.77817\\t4.232e-05\\n36.4912\\t3.366e-05\\n39.13...</td>\n      <td>HexCer 40:1;3O|HexCer 18:1;2O/22:0;O</td>\n      <td>800.6615</td>\n      <td>[M+H]+</td>\n      <td>7.818092</td>\n      <td>11418</td>\n      <td>30.03371\\t0.00037189\\n37.96911\\t3.041e-05\\n43....</td>\n      <td>0.906923</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>73</th>\n      <td>HexCer 42:2;2O|HexCer 18:1;2O/24:1</td>\n      <td>792.6721</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.878022</td>\n      <td>11073</td>\n      <td>38.96317\\t0.00057695\\n44.1397\\t0.00026757\\n45....</td>\n      <td>HexCer 42:2;2O|HexCer 18:1;2O/24:1</td>\n      <td>810.6830</td>\n      <td>[M+H]+</td>\n      <td>6.878022</td>\n      <td>11817</td>\n      <td>44.0514\\t0.00023378\\n45.9155\\t6.466e-05\\n58.06...</td>\n      <td>0.862477</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>78</th>\n      <td>HexCer 42:2;2O|HexCer 18:1;2O/24:1</td>\n      <td>792.6734</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.976888</td>\n      <td>11074</td>\n      <td>41.04015\\t0.00043595\\n41.45441\\t0.00018874\\n43...</td>\n      <td>HexCer 42:2;2O|HexCer 18:1;2O/24:1</td>\n      <td>810.6844</td>\n      <td>[M+H]+</td>\n      <td>7.975537</td>\n      <td>11820</td>\n      <td>41.03872\\t0.0001204\\n43.01831\\t0.00017964\\n43....</td>\n      <td>0.897834</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>81</th>\n      <td>HexCer 42:1;2O|HexCer 18:1;2O/24:0</td>\n      <td>794.6886</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.677242</td>\n      <td>11158</td>\n      <td>43.05358\\t0.00017554\\n44.04753\\t0.00046369\\n55...</td>\n      <td>HexCer 42:1;2O|HexCer 18:1;2O/24:0</td>\n      <td>812.6990</td>\n      <td>[M+H]+</td>\n      <td>8.675859</td>\n      <td>11900</td>\n      <td>43.01873\\t0.00045446\\n43.05289\\t0.00145634\\n43...</td>\n      <td>0.917260</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>83</th>\n      <td>HexCer 41:1;3O|HexCer 18:1;2O/23:0;O</td>\n      <td>796.6675</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.157617</td>\n      <td>11237</td>\n      <td>43.0175\\t0.00038277\\n43.03069\\t0.00040528\\n43....</td>\n      <td>HexCer 41:1;3O|HexCer 18:1;2O/23:0;O</td>\n      <td>814.6828</td>\n      <td>[M+H]+</td>\n      <td>8.176950</td>\n      <td>11965</td>\n      <td>29.72099\\t0.00010798\\n43.05451\\t0.00025327\\n44...</td>\n      <td>0.832111</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>84</th>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>808.6673</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.753980</td>\n      <td>11724</td>\n      <td>56.04818\\t0.00279832\\n56.08145\\t0.00018655\\n57...</td>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>826.6772</td>\n      <td>[M+H]+</td>\n      <td>6.756075</td>\n      <td>12473</td>\n      <td>43.05407\\t0.00241847\\n43.07323\\t0.0001782\\n43....</td>\n      <td>0.860416</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>87</th>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>808.6680</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.790556</td>\n      <td>11726</td>\n      <td>29.56089\\t9.64e-05\\n43.01842\\t0.00017564\\n43.0...</td>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>826.6780</td>\n      <td>[M+H]+</td>\n      <td>7.794815</td>\n      <td>12474</td>\n      <td>38.89786\\t5.071e-05\\n39.61248\\t4.837e-05\\n41.0...</td>\n      <td>0.943155</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>92</th>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t0.00010341\\n45.21414\\t0.0002216\\n55....</td>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>838.7150</td>\n      <td>[M+H]+</td>\n      <td>8.625877</td>\n      <td>12964</td>\n      <td>39.21282\\t0.00014495\\n41.03755\\t0.00028001\\n41...</td>\n      <td>0.827168</td>\n      <td>True</td>\n    </tr>\n  </tbody>\n</table>\n</div>"
     },
     "execution_count": 118,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "isf_result_cer_precursor_found"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 117,
   "outputs": [
    {
     "data": {
      "text/plain": "34"
     },
     "execution_count": 117,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(isf_result_cer_precursor_found['isf_candidate_NAME'].unique())"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "outputs": [],
   "source": [],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 64,
   "outputs": [
    {
     "data": {
      "text/plain": "                                                spectrum  \\\n4233   [[80.9469, 111.0], [88.11243, 28.0], [101.0401...   \n5738   [[36.34042, 5.0], [62.06047, 428.0], [62.09668...   \n5778   [[57.06842, 13.0], [86.05955, 138.0], [88.4501...   \n6340   [[211.00352, 13.0], [219.10355, 60.0], [249.14...   \n6380   [[38.96247, 6.0], [88.11061, 84.0], [97.26196,...   \n6435   [[32.88668, 5.0], [44.849, 60.0], [46.06594, 5...   \n6459   [[55.054, 103.0], [59.04852, 72.0], [59.06587,...   \n6728   [[60.04593, 80.0], [110.1468, 43.0], [110.1688...   \n6730   [[45.04489, 631.0], [55.05086, 256.0], [61.075...   \n6778   [[44.04982, 833.0], [44.08112, 14.0], [45.0450...   \n6806   [[55.05461, 189.0], [55.07417, 13.0], [57.0695...   \n7065   [[81.06895, 154.0], [88.11228, 83.0], [88.1349...   \n7115   [[57.07032, 134.0], [57.09591, 8.0], [71.3424,...   \n7158   [[45.27699, 68.0], [46.69424, 11.0], [60.08102...   \n7404   [[44.1501, 37.0], [56.04929, 167.0], [56.0696,...   \n7531   [[36.84496, 16.0], [88.10911, 8.0], [102.03806...   \n8202   [[43.05476, 83.0], [43.06974, 8.0], [45.04512,...   \n8203   [[34.41657, 5.0], [59.06199, 265.0], [59.0847,...   \n9339   [[57.06935, 50.0], [60.04483, 169.0], [61.0291...   \n10180  [[40.95992, 93.0], [40.97329, 12.0], [40.98571...   \n10253  [[43.27015, 9.0], [44.05021, 488.0], [57.03401...   \n10713  [[88.4622, 22.0], [90.97346, 72.0], [98.10079,...   \n10785  [[53.70774, 68.0], [60.04388, 194.0], [60.0636...   \n10788  [[45.0347, 248.0], [45.05485, 29.0], [46.78437...   \n11070  [[32.71561, 5.0], [60.04229, 97.0], [69.06961,...   \n11156  [[67.05474, 210.0], [193.47568, 15.0], [206.56...   \n11331  [[55.33379, 12.0], [60.04396, 234.0], [70.1692...   \n11704  [[57.06919, 255.0], [60.04419, 60.0], [60.0520...   \n11708  [[29.56089, 163.0], [43.01842, 297.0], [43.054...   \n11717  [[43.01842, 265.0], [43.04726, 32.0], [43.0713...   \n11720  [[57.06925, 239.0], [57.08438, 34.0], [57.1059...   \n11731  [[59.06171, 84.0], [60.04367, 144.0], [60.0633...   \n11816  [[41.03903, 16.0], [41.10571, 16.0], [54.77824...   \n11821  [[69.04432, 27.0], [74.90961, 5.0], [80.94811,...   \n12201  [[30.45512, 46.0], [40.10537, 11.0], [43.01712...   \n12295  [[43.01721, 174.0], [43.03556, 10.0], [43.0465...   \n12304  [[60.04547, 179.0], [60.07516, 8.0], [60.26804...   \n12373  [[55.0562, 95.0], [60.04573, 193.0], [60.06088...   \n12397  [[25.17009, 22.0], [30.05598, 135.0], [43.017,...   \n12694  [[60.04503, 403.0], [60.08201, 17.0], [74.0992...   \n12851  [[38.96288, 93.0], [47.94891, 257.0], [47.9744...   \n12856  [[29.42051, 30.0], [38.96244, 50.0], [38.97591...   \n13465  [[38.96232, 165.0], [57.0695, 39.0], [58.06594...   \n13488  [[57.07049, 591.0], [57.10605, 16.0], [64.9701...   \n14136  [[43.01823, 64.0], [43.05472, 274.0], [46.5741...   \n14691  [[114.96134, 16.0], [146.9832, 93.0], [203.053...   \n15206  [[28.88815, 109.0], [40.96226, 104.0], [41.037...   \n15411  [[35.86839, 6.0], [44.08289, 9.0], [57.06939, ...   \n15546  [[80.20893, 32.0], [81.06973, 201.0], [81.1038...   \n\n                                           NAME  PRECURSORMZ PRECURSORTYPE  \\\n4233                                Cer 30:3;4O     492.4052    [M+H-H2O]+   \n5738             Cer 38:2;3O|Cer 21:1;2O/17:1;O     590.5491    [M+H-H2O]+   \n5778             Cer 38:1;3O|Cer 18:1;2O/20:0;O     592.5666    [M+H-H2O]+   \n6340             Cer 40:3;3O|Cer 19:1;2O/21:2;O     616.5639    [M+H-H2O]+   \n6380               Cer 41:1;2O|Cer 18:1;2O/23:0     618.6147    [M+H-H2O]+   \n6435             Cer 40:1;3O|Cer 21:0;2O/19:1;O     620.6076    [M+H-H2O]+   \n6459             Cer 40:0;3O|Cer 16:0;2O/24:0;O     622.6132    [M+H-H2O]+   \n6728             Cer 41:2;3O|Cer 19:2;2O/22:0;O     632.5977    [M+H-H2O]+   \n6730             Cer 41:2;3O|Cer 21:0;2O/20:2;O     632.5983    [M+H-H2O]+   \n6778             Cer 41:1;3O|Cer 21:0;2O/20:1;O     634.6220    [M+H-H2O]+   \n6806               Cer 43:6;2O|Cer 24:3;2O/19:3     636.5591    [M+H-H2O]+   \n7065             Cer 42:2;3O|Cer 18:1;2O/24:1;O     646.6096    [M+H-H2O]+   \n7115             Cer 42:1;3O|Cer 18:1;2O/24:0;O     648.6295    [M+H-H2O]+   \n7158             Cer 42:0;3O|Cer 21:0;2O/21:0;O     650.6555    [M+H-H2O]+   \n7404             Cer 43:2;3O|Cer 19:2;2O/24:0;O     660.6270    [M+H-H2O]+   \n7531                                Cer 42:0;4O     666.6395    [M+H-H2O]+   \n8202                                Cer 44:0;4O     694.6719    [M+H-H2O]+   \n8203                                Cer 44:0;4O     694.6729    [M+H-H2O]+   \n9339         HexCer 38:1;2O|HexCer 18:1;2O/20:0     738.6238    [M+H-H2O]+   \n10180                               Cer 50:6;4O     766.6801    [M+H-H2O]+   \n10253      HexCer 39:1;3O|HexCer 18:1;2O/21:0;O     768.6335    [M+H-H2O]+   \n10713      HexCer 40:1;3O|HexCer 18:1;2O/22:0;O     782.6515    [M+H-H2O]+   \n10785      HexCer 40:0;3O|HexCer 18:0;2O/22:0;O     784.6622    [M+H-H2O]+   \n10788      HexCer 40:0;3O|HexCer 18:0;2O/22:0;O     784.6661    [M+H-H2O]+   \n11070        HexCer 42:2;2O|HexCer 18:1;2O/24:1     792.6714    [M+H-H2O]+   \n11156                            HexCer 42:1;2O     794.6863    [M+H-H2O]+   \n11331      HexCer 41:0;3O|HexCer 18:0;2O/23:0;O     798.6828    [M+H-H2O]+   \n11704                            HexCer 41:3;4O     808.6186    [M+H-H2O]+   \n11708  HexCer 41:3;4O|HexCer 17:2;3O/24:1;(2OH)     808.6309    [M+H-H2O]+   \n11717      HexCer 42:2;3O|HexCer 18:2;2O/24:0;O     808.6658    [M+H-H2O]+   \n11720      HexCer 42:2;3O|HexCer 18:1;2O/24:1;O     808.6664    [M+H-H2O]+   \n11731        HexCer 43:1;2O|HexCer 18:1;2O/25:0     808.7006    [M+H-H2O]+   \n11816      HexCer 42:1;3O|HexCer 18:1;2O/24:0;O     810.6823    [M+H-H2O]+   \n11821      HexCer 42:1;3O|HexCer 18:1;2O/24:0;O     810.6846    [M+H-H2O]+   \n12201                            HexCer 43:3;3O     820.6646    [M+H-H2O]+   \n12295  HexCer 42:3;4O|HexCer 18:0;3O/24:3;(2OH)     822.6449    [M+H-H2O]+   \n12304      HexCer 43:2;3O|HexCer 19:1;2O/24:1;O     822.6803    [M+H-H2O]+   \n12373      HexCer 44:8;3O|HexCer 18:1;2O/26:7;O     824.6133    [M+H-H2O]+   \n12397      HexCer 43:1;3O|HexCer 18:1;2O/25:0;O     824.6989    [M+H-H2O]+   \n12694                            HexCer 44:4;3O     832.6656    [M+H-H2O]+   \n12851  HexCer 43:3;4O|HexCer 17:2;3O/26:1;(2OH)     836.6619    [M+H-H2O]+   \n12856                            HexCer 44:2;3O     836.6967    [M+H-H2O]+   \n13465                            HexCer 44:3;4O     850.6752    [M+H-H2O]+   \n13488            Cer 57:5;3O|Cer 17:2;2O/40:3;O     850.8131    [M+H-H2O]+   \n14136            Cer 58:4;3O|Cer 22:2;2O/36:2;O     866.8147    [M+H-H2O]+   \n14691                            HexCer 46:2;4O     880.7216    [M+H-H2O]+   \n15206            Cer 60:5;3O|Cer 24:3;2O/36:2;O     892.8328    [M+H-H2O]+   \n15411            Cer 60:2;3O|Cer 18:1;2O/42:1;O     898.8944    [M+H-H2O]+   \n15546                               Cer 59:1;4O     902.8884    [M+H-H2O]+   \n\n       RETENTIONTIME Comment  Num Peaks  \\\n4233        4.058493    4233         19   \n5738        7.526916    5738         31   \n5778        7.390200    5778         34   \n6340        8.009975    6340         20   \n6380        8.337891    6380         20   \n6435        5.582858    6435         54   \n6459        8.230166    6459         63   \n6728        8.569154    6728         43   \n6730        6.467007    6730         50   \n6778        7.005031    6778        152   \n6806        8.234623    6806         65   \n7065        8.922972    7065         22   \n7115       11.322940    7115         53   \n7158        6.499820    7158         35   \n7404        9.240685    7404         30   \n7531        7.195309    7531         42   \n8202        9.135267    8202         46   \n8203        8.697301    8203         57   \n9339        7.291962    9339         44   \n10180       6.329566   10180         55   \n10253       7.463800   10253        118   \n10713      11.351790   10713         39   \n10785       6.466842   10785         72   \n10788       7.537174   10788        245   \n11070      11.364980   11070         72   \n11156      11.798010   11156         35   \n11331       7.875834   11331         65   \n11704       8.910624   11704         53   \n11708       8.029958   11708        747   \n11717       8.245569   11717        281   \n11720      11.312120   11720        125   \n11731       8.985960   11731         70   \n11816       7.437300   11816         83   \n11821      11.742140   11821         64   \n12201       8.358197   12201        273   \n12295       7.831984   12295        311   \n12304       8.565256   12304        121   \n12373       6.625109   12373        123   \n12397       8.301488   12397        220   \n12694       7.976204   12694        110   \n12851       8.152425   12851        284   \n12856       8.899852   12856         36   \n13465       8.502613   13465         59   \n13488      12.417170   13488         79   \n14136      11.706470   14136        309   \n14691       9.374274   14691         35   \n15206      11.687300   15206        257   \n15411      12.411840   15411         64   \n15546      12.309290   15546        110   \n\n                                                   peaks  \n4233   80.9469\\t111.0\\n88.11243\\t28.0\\n101.04019\\t24....  \n5738   36.34042\\t5.0\\n62.06047\\t428.0\\n62.09668\\t14.0...  \n5778   57.06842\\t13.0\\n86.05955\\t138.0\\n88.45015\\t6.0...  \n6340   211.00352\\t13.0\\n219.10355\\t60.0\\n249.14731\\t1...  \n6380   38.96247\\t6.0\\n88.11061\\t84.0\\n97.26196\\t35.0\\...  \n6435   32.88668\\t5.0\\n44.849\\t60.0\\n46.06594\\t526.0\\n...  \n6459   55.054\\t103.0\\n59.04852\\t72.0\\n59.06587\\t10.0\\...  \n6728   60.04593\\t80.0\\n110.1468\\t43.0\\n110.16885\\t7.0...  \n6730   45.04489\\t631.0\\n55.05086\\t256.0\\n61.07521\\t14...  \n6778   44.04982\\t833.0\\n44.08112\\t14.0\\n45.04509\\t603...  \n6806   55.05461\\t189.0\\n55.07417\\t13.0\\n57.06959\\t373...  \n7065   81.06895\\t154.0\\n88.11228\\t83.0\\n88.13495\\t12....  \n7115   57.07032\\t134.0\\n57.09591\\t8.0\\n71.3424\\t26.0\\...  \n7158   45.27699\\t68.0\\n46.69424\\t11.0\\n60.08102\\t534....  \n7404   44.1501\\t37.0\\n56.04929\\t167.0\\n56.0696\\t17.0\\...  \n7531   36.84496\\t16.0\\n88.10911\\t8.0\\n102.03806\\t7.0\\...  \n8202   43.05476\\t83.0\\n43.06974\\t8.0\\n45.04512\\t1034....  \n8203   34.41657\\t5.0\\n59.06199\\t265.0\\n59.0847\\t16.0\\...  \n9339   57.06935\\t50.0\\n60.04483\\t169.0\\n61.0291\\t174....  \n10180  40.95992\\t93.0\\n40.97329\\t12.0\\n40.98571\\t10.0...  \n10253  43.27015\\t9.0\\n44.05021\\t488.0\\n57.03401\\t133....  \n10713  88.4622\\t22.0\\n90.97346\\t72.0\\n98.10079\\t30.0\\...  \n10785  53.70774\\t68.0\\n60.04388\\t194.0\\n60.06363\\t14....  \n10788  45.0347\\t248.0\\n45.05485\\t29.0\\n46.78437\\t16.0...  \n11070  32.71561\\t5.0\\n60.04229\\t97.0\\n69.06961\\t175.0...  \n11156  67.05474\\t210.0\\n193.47568\\t15.0\\n206.5656\\t13...  \n11331  55.33379\\t12.0\\n60.04396\\t234.0\\n70.16924\\t28....  \n11704  57.06919\\t255.0\\n60.04419\\t60.0\\n60.05204\\t31....  \n11708  29.56089\\t163.0\\n43.01842\\t297.0\\n43.05431\\t13...  \n11717  43.01842\\t265.0\\n43.04726\\t32.0\\n43.0713\\t8.0\\...  \n11720  57.06925\\t239.0\\n57.08438\\t34.0\\n57.10593\\t11....  \n11731  59.06171\\t84.0\\n60.04367\\t144.0\\n60.06337\\t15....  \n11816  41.03903\\t16.0\\n41.10571\\t16.0\\n54.77824\\t17.0...  \n11821  69.04432\\t27.0\\n74.90961\\t5.0\\n80.94811\\t180.0...  \n12201  30.45512\\t46.0\\n40.10537\\t11.0\\n43.01712\\t44.0...  \n12295  43.01721\\t174.0\\n43.03556\\t10.0\\n43.04655\\t6.0...  \n12304  60.04547\\t179.0\\n60.07516\\t8.0\\n60.26804\\t41.0...  \n12373  55.0562\\t95.0\\n60.04573\\t193.0\\n60.06088\\t25.0...  \n12397  25.17009\\t22.0\\n30.05598\\t135.0\\n43.017\\t40.0\\...  \n12694  60.04503\\t403.0\\n60.08201\\t17.0\\n74.09925\\t83....  \n12851  38.96288\\t93.0\\n47.94891\\t257.0\\n47.97449\\t16....  \n12856  29.42051\\t30.0\\n38.96244\\t50.0\\n38.97591\\t5.0\\...  \n13465  38.96232\\t165.0\\n57.0695\\t39.0\\n58.06594\\t57.0...  \n13488  57.07049\\t591.0\\n57.10605\\t16.0\\n64.97011\\t209...  \n14136  43.01823\\t64.0\\n43.05472\\t274.0\\n46.57419\\t35....  \n14691  114.96134\\t16.0\\n146.9832\\t93.0\\n203.05327\\t10...  \n15206  28.88815\\t109.0\\n40.96226\\t104.0\\n41.03767\\t13...  \n15411  35.86839\\t6.0\\n44.08289\\t9.0\\n57.06939\\t99.0\\n...  \n15546  80.20893\\t32.0\\n81.06973\\t201.0\\n81.10387\\t12....  ",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>spectrum</th>\n      <th>NAME</th>\n      <th>PRECURSORMZ</th>\n      <th>PRECURSORTYPE</th>\n      <th>RETENTIONTIME</th>\n      <th>Comment</th>\n      <th>Num Peaks</th>\n      <th>peaks</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>4233</th>\n      <td>[[80.9469, 111.0], [88.11243, 28.0], [101.0401...</td>\n      <td>Cer 30:3;4O</td>\n      <td>492.4052</td>\n      <td>[M+H-H2O]+</td>\n      <td>4.058493</td>\n      <td>4233</td>\n      <td>19</td>\n      <td>80.9469\\t111.0\\n88.11243\\t28.0\\n101.04019\\t24....</td>\n    </tr>\n    <tr>\n      <th>5738</th>\n      <td>[[36.34042, 5.0], [62.06047, 428.0], [62.09668...</td>\n      <td>Cer 38:2;3O|Cer 21:1;2O/17:1;O</td>\n      <td>590.5491</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.526916</td>\n      <td>5738</td>\n      <td>31</td>\n      <td>36.34042\\t5.0\\n62.06047\\t428.0\\n62.09668\\t14.0...</td>\n    </tr>\n    <tr>\n      <th>5778</th>\n      <td>[[57.06842, 13.0], [86.05955, 138.0], [88.4501...</td>\n      <td>Cer 38:1;3O|Cer 18:1;2O/20:0;O</td>\n      <td>592.5666</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.390200</td>\n      <td>5778</td>\n      <td>34</td>\n      <td>57.06842\\t13.0\\n86.05955\\t138.0\\n88.45015\\t6.0...</td>\n    </tr>\n    <tr>\n      <th>6340</th>\n      <td>[[211.00352, 13.0], [219.10355, 60.0], [249.14...</td>\n      <td>Cer 40:3;3O|Cer 19:1;2O/21:2;O</td>\n      <td>616.5639</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.009975</td>\n      <td>6340</td>\n      <td>20</td>\n      <td>211.00352\\t13.0\\n219.10355\\t60.0\\n249.14731\\t1...</td>\n    </tr>\n    <tr>\n      <th>6380</th>\n      <td>[[38.96247, 6.0], [88.11061, 84.0], [97.26196,...</td>\n      <td>Cer 41:1;2O|Cer 18:1;2O/23:0</td>\n      <td>618.6147</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.337891</td>\n      <td>6380</td>\n      <td>20</td>\n      <td>38.96247\\t6.0\\n88.11061\\t84.0\\n97.26196\\t35.0\\...</td>\n    </tr>\n    <tr>\n      <th>6435</th>\n      <td>[[32.88668, 5.0], [44.849, 60.0], [46.06594, 5...</td>\n      <td>Cer 40:1;3O|Cer 21:0;2O/19:1;O</td>\n      <td>620.6076</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.582858</td>\n      <td>6435</td>\n      <td>54</td>\n      <td>32.88668\\t5.0\\n44.849\\t60.0\\n46.06594\\t526.0\\n...</td>\n    </tr>\n    <tr>\n      <th>6459</th>\n      <td>[[55.054, 103.0], [59.04852, 72.0], [59.06587,...</td>\n      <td>Cer 40:0;3O|Cer 16:0;2O/24:0;O</td>\n      <td>622.6132</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.230166</td>\n      <td>6459</td>\n      <td>63</td>\n      <td>55.054\\t103.0\\n59.04852\\t72.0\\n59.06587\\t10.0\\...</td>\n    </tr>\n    <tr>\n      <th>6728</th>\n      <td>[[60.04593, 80.0], [110.1468, 43.0], [110.1688...</td>\n      <td>Cer 41:2;3O|Cer 19:2;2O/22:0;O</td>\n      <td>632.5977</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.569154</td>\n      <td>6728</td>\n      <td>43</td>\n      <td>60.04593\\t80.0\\n110.1468\\t43.0\\n110.16885\\t7.0...</td>\n    </tr>\n    <tr>\n      <th>6730</th>\n      <td>[[45.04489, 631.0], [55.05086, 256.0], [61.075...</td>\n      <td>Cer 41:2;3O|Cer 21:0;2O/20:2;O</td>\n      <td>632.5983</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.467007</td>\n      <td>6730</td>\n      <td>50</td>\n      <td>45.04489\\t631.0\\n55.05086\\t256.0\\n61.07521\\t14...</td>\n    </tr>\n    <tr>\n      <th>6778</th>\n      <td>[[44.04982, 833.0], [44.08112, 14.0], [45.0450...</td>\n      <td>Cer 41:1;3O|Cer 21:0;2O/20:1;O</td>\n      <td>634.6220</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.005031</td>\n      <td>6778</td>\n      <td>152</td>\n      <td>44.04982\\t833.0\\n44.08112\\t14.0\\n45.04509\\t603...</td>\n    </tr>\n    <tr>\n      <th>6806</th>\n      <td>[[55.05461, 189.0], [55.07417, 13.0], [57.0695...</td>\n      <td>Cer 43:6;2O|Cer 24:3;2O/19:3</td>\n      <td>636.5591</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.234623</td>\n      <td>6806</td>\n      <td>65</td>\n      <td>55.05461\\t189.0\\n55.07417\\t13.0\\n57.06959\\t373...</td>\n    </tr>\n    <tr>\n      <th>7065</th>\n      <td>[[81.06895, 154.0], [88.11228, 83.0], [88.1349...</td>\n      <td>Cer 42:2;3O|Cer 18:1;2O/24:1;O</td>\n      <td>646.6096</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.922972</td>\n      <td>7065</td>\n      <td>22</td>\n      <td>81.06895\\t154.0\\n88.11228\\t83.0\\n88.13495\\t12....</td>\n    </tr>\n    <tr>\n      <th>7115</th>\n      <td>[[57.07032, 134.0], [57.09591, 8.0], [71.3424,...</td>\n      <td>Cer 42:1;3O|Cer 18:1;2O/24:0;O</td>\n      <td>648.6295</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.322940</td>\n      <td>7115</td>\n      <td>53</td>\n      <td>57.07032\\t134.0\\n57.09591\\t8.0\\n71.3424\\t26.0\\...</td>\n    </tr>\n    <tr>\n      <th>7158</th>\n      <td>[[45.27699, 68.0], [46.69424, 11.0], [60.08102...</td>\n      <td>Cer 42:0;3O|Cer 21:0;2O/21:0;O</td>\n      <td>650.6555</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.499820</td>\n      <td>7158</td>\n      <td>35</td>\n      <td>45.27699\\t68.0\\n46.69424\\t11.0\\n60.08102\\t534....</td>\n    </tr>\n    <tr>\n      <th>7404</th>\n      <td>[[44.1501, 37.0], [56.04929, 167.0], [56.0696,...</td>\n      <td>Cer 43:2;3O|Cer 19:2;2O/24:0;O</td>\n      <td>660.6270</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.240685</td>\n      <td>7404</td>\n      <td>30</td>\n      <td>44.1501\\t37.0\\n56.04929\\t167.0\\n56.0696\\t17.0\\...</td>\n    </tr>\n    <tr>\n      <th>7531</th>\n      <td>[[36.84496, 16.0], [88.10911, 8.0], [102.03806...</td>\n      <td>Cer 42:0;4O</td>\n      <td>666.6395</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.195309</td>\n      <td>7531</td>\n      <td>42</td>\n      <td>36.84496\\t16.0\\n88.10911\\t8.0\\n102.03806\\t7.0\\...</td>\n    </tr>\n    <tr>\n      <th>8202</th>\n      <td>[[43.05476, 83.0], [43.06974, 8.0], [45.04512,...</td>\n      <td>Cer 44:0;4O</td>\n      <td>694.6719</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.135267</td>\n      <td>8202</td>\n      <td>46</td>\n      <td>43.05476\\t83.0\\n43.06974\\t8.0\\n45.04512\\t1034....</td>\n    </tr>\n    <tr>\n      <th>8203</th>\n      <td>[[34.41657, 5.0], [59.06199, 265.0], [59.0847,...</td>\n      <td>Cer 44:0;4O</td>\n      <td>694.6729</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.697301</td>\n      <td>8203</td>\n      <td>57</td>\n      <td>34.41657\\t5.0\\n59.06199\\t265.0\\n59.0847\\t16.0\\...</td>\n    </tr>\n    <tr>\n      <th>9339</th>\n      <td>[[57.06935, 50.0], [60.04483, 169.0], [61.0291...</td>\n      <td>HexCer 38:1;2O|HexCer 18:1;2O/20:0</td>\n      <td>738.6238</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.291962</td>\n      <td>9339</td>\n      <td>44</td>\n      <td>57.06935\\t50.0\\n60.04483\\t169.0\\n61.0291\\t174....</td>\n    </tr>\n    <tr>\n      <th>10180</th>\n      <td>[[40.95992, 93.0], [40.97329, 12.0], [40.98571...</td>\n      <td>Cer 50:6;4O</td>\n      <td>766.6801</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.329566</td>\n      <td>10180</td>\n      <td>55</td>\n      <td>40.95992\\t93.0\\n40.97329\\t12.0\\n40.98571\\t10.0...</td>\n    </tr>\n    <tr>\n      <th>10253</th>\n      <td>[[43.27015, 9.0], [44.05021, 488.0], [57.03401...</td>\n      <td>HexCer 39:1;3O|HexCer 18:1;2O/21:0;O</td>\n      <td>768.6335</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.463800</td>\n      <td>10253</td>\n      <td>118</td>\n      <td>43.27015\\t9.0\\n44.05021\\t488.0\\n57.03401\\t133....</td>\n    </tr>\n    <tr>\n      <th>10713</th>\n      <td>[[88.4622, 22.0], [90.97346, 72.0], [98.10079,...</td>\n      <td>HexCer 40:1;3O|HexCer 18:1;2O/22:0;O</td>\n      <td>782.6515</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.351790</td>\n      <td>10713</td>\n      <td>39</td>\n      <td>88.4622\\t22.0\\n90.97346\\t72.0\\n98.10079\\t30.0\\...</td>\n    </tr>\n    <tr>\n      <th>10785</th>\n      <td>[[53.70774, 68.0], [60.04388, 194.0], [60.0636...</td>\n      <td>HexCer 40:0;3O|HexCer 18:0;2O/22:0;O</td>\n      <td>784.6622</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.466842</td>\n      <td>10785</td>\n      <td>72</td>\n      <td>53.70774\\t68.0\\n60.04388\\t194.0\\n60.06363\\t14....</td>\n    </tr>\n    <tr>\n      <th>10788</th>\n      <td>[[45.0347, 248.0], [45.05485, 29.0], [46.78437...</td>\n      <td>HexCer 40:0;3O|HexCer 18:0;2O/22:0;O</td>\n      <td>784.6661</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.537174</td>\n      <td>10788</td>\n      <td>245</td>\n      <td>45.0347\\t248.0\\n45.05485\\t29.0\\n46.78437\\t16.0...</td>\n    </tr>\n    <tr>\n      <th>11070</th>\n      <td>[[32.71561, 5.0], [60.04229, 97.0], [69.06961,...</td>\n      <td>HexCer 42:2;2O|HexCer 18:1;2O/24:1</td>\n      <td>792.6714</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.364980</td>\n      <td>11070</td>\n      <td>72</td>\n      <td>32.71561\\t5.0\\n60.04229\\t97.0\\n69.06961\\t175.0...</td>\n    </tr>\n    <tr>\n      <th>11156</th>\n      <td>[[67.05474, 210.0], [193.47568, 15.0], [206.56...</td>\n      <td>HexCer 42:1;2O</td>\n      <td>794.6863</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.798010</td>\n      <td>11156</td>\n      <td>35</td>\n      <td>67.05474\\t210.0\\n193.47568\\t15.0\\n206.5656\\t13...</td>\n    </tr>\n    <tr>\n      <th>11331</th>\n      <td>[[55.33379, 12.0], [60.04396, 234.0], [70.1692...</td>\n      <td>HexCer 41:0;3O|HexCer 18:0;2O/23:0;O</td>\n      <td>798.6828</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.875834</td>\n      <td>11331</td>\n      <td>65</td>\n      <td>55.33379\\t12.0\\n60.04396\\t234.0\\n70.16924\\t28....</td>\n    </tr>\n    <tr>\n      <th>11704</th>\n      <td>[[57.06919, 255.0], [60.04419, 60.0], [60.0520...</td>\n      <td>HexCer 41:3;4O</td>\n      <td>808.6186</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.910624</td>\n      <td>11704</td>\n      <td>53</td>\n      <td>57.06919\\t255.0\\n60.04419\\t60.0\\n60.05204\\t31....</td>\n    </tr>\n    <tr>\n      <th>11708</th>\n      <td>[[29.56089, 163.0], [43.01842, 297.0], [43.054...</td>\n      <td>HexCer 41:3;4O|HexCer 17:2;3O/24:1;(2OH)</td>\n      <td>808.6309</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.029958</td>\n      <td>11708</td>\n      <td>747</td>\n      <td>29.56089\\t163.0\\n43.01842\\t297.0\\n43.05431\\t13...</td>\n    </tr>\n    <tr>\n      <th>11717</th>\n      <td>[[43.01842, 265.0], [43.04726, 32.0], [43.0713...</td>\n      <td>HexCer 42:2;3O|HexCer 18:2;2O/24:0;O</td>\n      <td>808.6658</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.245569</td>\n      <td>11717</td>\n      <td>281</td>\n      <td>43.01842\\t265.0\\n43.04726\\t32.0\\n43.0713\\t8.0\\...</td>\n    </tr>\n    <tr>\n      <th>11720</th>\n      <td>[[57.06925, 239.0], [57.08438, 34.0], [57.1059...</td>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>808.6664</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.312120</td>\n      <td>11720</td>\n      <td>125</td>\n      <td>57.06925\\t239.0\\n57.08438\\t34.0\\n57.10593\\t11....</td>\n    </tr>\n    <tr>\n      <th>11731</th>\n      <td>[[59.06171, 84.0], [60.04367, 144.0], [60.0633...</td>\n      <td>HexCer 43:1;2O|HexCer 18:1;2O/25:0</td>\n      <td>808.7006</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.985960</td>\n      <td>11731</td>\n      <td>70</td>\n      <td>59.06171\\t84.0\\n60.04367\\t144.0\\n60.06337\\t15....</td>\n    </tr>\n    <tr>\n      <th>11816</th>\n      <td>[[41.03903, 16.0], [41.10571, 16.0], [54.77824...</td>\n      <td>HexCer 42:1;3O|HexCer 18:1;2O/24:0;O</td>\n      <td>810.6823</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.437300</td>\n      <td>11816</td>\n      <td>83</td>\n      <td>41.03903\\t16.0\\n41.10571\\t16.0\\n54.77824\\t17.0...</td>\n    </tr>\n    <tr>\n      <th>11821</th>\n      <td>[[69.04432, 27.0], [74.90961, 5.0], [80.94811,...</td>\n      <td>HexCer 42:1;3O|HexCer 18:1;2O/24:0;O</td>\n      <td>810.6846</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.742140</td>\n      <td>11821</td>\n      <td>64</td>\n      <td>69.04432\\t27.0\\n74.90961\\t5.0\\n80.94811\\t180.0...</td>\n    </tr>\n    <tr>\n      <th>12201</th>\n      <td>[[30.45512, 46.0], [40.10537, 11.0], [43.01712...</td>\n      <td>HexCer 43:3;3O</td>\n      <td>820.6646</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.358197</td>\n      <td>12201</td>\n      <td>273</td>\n      <td>30.45512\\t46.0\\n40.10537\\t11.0\\n43.01712\\t44.0...</td>\n    </tr>\n    <tr>\n      <th>12295</th>\n      <td>[[43.01721, 174.0], [43.03556, 10.0], [43.0465...</td>\n      <td>HexCer 42:3;4O|HexCer 18:0;3O/24:3;(2OH)</td>\n      <td>822.6449</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.831984</td>\n      <td>12295</td>\n      <td>311</td>\n      <td>43.01721\\t174.0\\n43.03556\\t10.0\\n43.04655\\t6.0...</td>\n    </tr>\n    <tr>\n      <th>12304</th>\n      <td>[[60.04547, 179.0], [60.07516, 8.0], [60.26804...</td>\n      <td>HexCer 43:2;3O|HexCer 19:1;2O/24:1;O</td>\n      <td>822.6803</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.565256</td>\n      <td>12304</td>\n      <td>121</td>\n      <td>60.04547\\t179.0\\n60.07516\\t8.0\\n60.26804\\t41.0...</td>\n    </tr>\n    <tr>\n      <th>12373</th>\n      <td>[[55.0562, 95.0], [60.04573, 193.0], [60.06088...</td>\n      <td>HexCer 44:8;3O|HexCer 18:1;2O/26:7;O</td>\n      <td>824.6133</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.625109</td>\n      <td>12373</td>\n      <td>123</td>\n      <td>55.0562\\t95.0\\n60.04573\\t193.0\\n60.06088\\t25.0...</td>\n    </tr>\n    <tr>\n      <th>12397</th>\n      <td>[[25.17009, 22.0], [30.05598, 135.0], [43.017,...</td>\n      <td>HexCer 43:1;3O|HexCer 18:1;2O/25:0;O</td>\n      <td>824.6989</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.301488</td>\n      <td>12397</td>\n      <td>220</td>\n      <td>25.17009\\t22.0\\n30.05598\\t135.0\\n43.017\\t40.0\\...</td>\n    </tr>\n    <tr>\n      <th>12694</th>\n      <td>[[60.04503, 403.0], [60.08201, 17.0], [74.0992...</td>\n      <td>HexCer 44:4;3O</td>\n      <td>832.6656</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.976204</td>\n      <td>12694</td>\n      <td>110</td>\n      <td>60.04503\\t403.0\\n60.08201\\t17.0\\n74.09925\\t83....</td>\n    </tr>\n    <tr>\n      <th>12851</th>\n      <td>[[38.96288, 93.0], [47.94891, 257.0], [47.9744...</td>\n      <td>HexCer 43:3;4O|HexCer 17:2;3O/26:1;(2OH)</td>\n      <td>836.6619</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.152425</td>\n      <td>12851</td>\n      <td>284</td>\n      <td>38.96288\\t93.0\\n47.94891\\t257.0\\n47.97449\\t16....</td>\n    </tr>\n    <tr>\n      <th>12856</th>\n      <td>[[29.42051, 30.0], [38.96244, 50.0], [38.97591...</td>\n      <td>HexCer 44:2;3O</td>\n      <td>836.6967</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.899852</td>\n      <td>12856</td>\n      <td>36</td>\n      <td>29.42051\\t30.0\\n38.96244\\t50.0\\n38.97591\\t5.0\\...</td>\n    </tr>\n    <tr>\n      <th>13465</th>\n      <td>[[38.96232, 165.0], [57.0695, 39.0], [58.06594...</td>\n      <td>HexCer 44:3;4O</td>\n      <td>850.6752</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.502613</td>\n      <td>13465</td>\n      <td>59</td>\n      <td>38.96232\\t165.0\\n57.0695\\t39.0\\n58.06594\\t57.0...</td>\n    </tr>\n    <tr>\n      <th>13488</th>\n      <td>[[57.07049, 591.0], [57.10605, 16.0], [64.9701...</td>\n      <td>Cer 57:5;3O|Cer 17:2;2O/40:3;O</td>\n      <td>850.8131</td>\n      <td>[M+H-H2O]+</td>\n      <td>12.417170</td>\n      <td>13488</td>\n      <td>79</td>\n      <td>57.07049\\t591.0\\n57.10605\\t16.0\\n64.97011\\t209...</td>\n    </tr>\n    <tr>\n      <th>14136</th>\n      <td>[[43.01823, 64.0], [43.05472, 274.0], [46.5741...</td>\n      <td>Cer 58:4;3O|Cer 22:2;2O/36:2;O</td>\n      <td>866.8147</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.706470</td>\n      <td>14136</td>\n      <td>309</td>\n      <td>43.01823\\t64.0\\n43.05472\\t274.0\\n46.57419\\t35....</td>\n    </tr>\n    <tr>\n      <th>14691</th>\n      <td>[[114.96134, 16.0], [146.9832, 93.0], [203.053...</td>\n      <td>HexCer 46:2;4O</td>\n      <td>880.7216</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.374274</td>\n      <td>14691</td>\n      <td>35</td>\n      <td>114.96134\\t16.0\\n146.9832\\t93.0\\n203.05327\\t10...</td>\n    </tr>\n    <tr>\n      <th>15206</th>\n      <td>[[28.88815, 109.0], [40.96226, 104.0], [41.037...</td>\n      <td>Cer 60:5;3O|Cer 24:3;2O/36:2;O</td>\n      <td>892.8328</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.687300</td>\n      <td>15206</td>\n      <td>257</td>\n      <td>28.88815\\t109.0\\n40.96226\\t104.0\\n41.03767\\t13...</td>\n    </tr>\n    <tr>\n      <th>15411</th>\n      <td>[[35.86839, 6.0], [44.08289, 9.0], [57.06939, ...</td>\n      <td>Cer 60:2;3O|Cer 18:1;2O/42:1;O</td>\n      <td>898.8944</td>\n      <td>[M+H-H2O]+</td>\n      <td>12.411840</td>\n      <td>15411</td>\n      <td>64</td>\n      <td>35.86839\\t6.0\\n44.08289\\t9.0\\n57.06939\\t99.0\\n...</td>\n    </tr>\n    <tr>\n      <th>15546</th>\n      <td>[[80.20893, 32.0], [81.06973, 201.0], [81.1038...</td>\n      <td>Cer 59:1;4O</td>\n      <td>902.8884</td>\n      <td>[M+H-H2O]+</td>\n      <td>12.309290</td>\n      <td>15546</td>\n      <td>110</td>\n      <td>80.20893\\t32.0\\n81.06973\\t201.0\\n81.10387\\t12....</td>\n    </tr>\n  </tbody>\n</table>\n</div>"
     },
     "execution_count": 64,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "test_set_cer_not_found"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 52,
   "outputs": [],
   "source": [],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 53,
   "outputs": [
    {
     "data": {
      "text/plain": "                                                spectrum  \\\n4233   [[80.9469, 111.0], [88.11243, 28.0], [101.0401...   \n5738   [[36.34042, 5.0], [62.06047, 428.0], [62.09668...   \n5778   [[57.06842, 13.0], [86.05955, 138.0], [88.4501...   \n6340   [[211.00352, 13.0], [219.10355, 60.0], [249.14...   \n6380   [[38.96247, 6.0], [88.11061, 84.0], [97.26196,...   \n6435   [[32.88668, 5.0], [44.849, 60.0], [46.06594, 5...   \n6459   [[55.054, 103.0], [59.04852, 72.0], [59.06587,...   \n6728   [[60.04593, 80.0], [110.1468, 43.0], [110.1688...   \n6730   [[45.04489, 631.0], [55.05086, 256.0], [61.075...   \n6778   [[44.04982, 833.0], [44.08112, 14.0], [45.0450...   \n6806   [[55.05461, 189.0], [55.07417, 13.0], [57.0695...   \n7065   [[81.06895, 154.0], [88.11228, 83.0], [88.1349...   \n7115   [[57.07032, 134.0], [57.09591, 8.0], [71.3424,...   \n7158   [[45.27699, 68.0], [46.69424, 11.0], [60.08102...   \n7404   [[44.1501, 37.0], [56.04929, 167.0], [56.0696,...   \n7531   [[36.84496, 16.0], [88.10911, 8.0], [102.03806...   \n8202   [[43.05476, 83.0], [43.06974, 8.0], [45.04512,...   \n8203   [[34.41657, 5.0], [59.06199, 265.0], [59.0847,...   \n9339   [[57.06935, 50.0], [60.04483, 169.0], [61.0291...   \n10180  [[40.95992, 93.0], [40.97329, 12.0], [40.98571...   \n10253  [[43.27015, 9.0], [44.05021, 488.0], [57.03401...   \n10713  [[88.4622, 22.0], [90.97346, 72.0], [98.10079,...   \n10785  [[53.70774, 68.0], [60.04388, 194.0], [60.0636...   \n10788  [[45.0347, 248.0], [45.05485, 29.0], [46.78437...   \n11070  [[32.71561, 5.0], [60.04229, 97.0], [69.06961,...   \n11156  [[67.05474, 210.0], [193.47568, 15.0], [206.56...   \n11331  [[55.33379, 12.0], [60.04396, 234.0], [70.1692...   \n11704  [[57.06919, 255.0], [60.04419, 60.0], [60.0520...   \n11708  [[29.56089, 163.0], [43.01842, 297.0], [43.054...   \n11717  [[43.01842, 265.0], [43.04726, 32.0], [43.0713...   \n11720  [[57.06925, 239.0], [57.08438, 34.0], [57.1059...   \n11731  [[59.06171, 84.0], [60.04367, 144.0], [60.0633...   \n11816  [[41.03903, 16.0], [41.10571, 16.0], [54.77824...   \n11821  [[69.04432, 27.0], [74.90961, 5.0], [80.94811,...   \n12201  [[30.45512, 46.0], [40.10537, 11.0], [43.01712...   \n12295  [[43.01721, 174.0], [43.03556, 10.0], [43.0465...   \n12304  [[60.04547, 179.0], [60.07516, 8.0], [60.26804...   \n12373  [[55.0562, 95.0], [60.04573, 193.0], [60.06088...   \n12397  [[25.17009, 22.0], [30.05598, 135.0], [43.017,...   \n12694  [[60.04503, 403.0], [60.08201, 17.0], [74.0992...   \n12851  [[38.96288, 93.0], [47.94891, 257.0], [47.9744...   \n12856  [[29.42051, 30.0], [38.96244, 50.0], [38.97591...   \n13465  [[38.96232, 165.0], [57.0695, 39.0], [58.06594...   \n13488  [[57.07049, 591.0], [57.10605, 16.0], [64.9701...   \n14136  [[43.01823, 64.0], [43.05472, 274.0], [46.5741...   \n14691  [[114.96134, 16.0], [146.9832, 93.0], [203.053...   \n15206  [[28.88815, 109.0], [40.96226, 104.0], [41.037...   \n15411  [[35.86839, 6.0], [44.08289, 9.0], [57.06939, ...   \n15546  [[80.20893, 32.0], [81.06973, 201.0], [81.1038...   \n\n                                           NAME  PRECURSORMZ PRECURSORTYPE  \\\n4233                                Cer 30:3;4O     492.4052    [M+H-H2O]+   \n5738             Cer 38:2;3O|Cer 21:1;2O/17:1;O     590.5491    [M+H-H2O]+   \n5778             Cer 38:1;3O|Cer 18:1;2O/20:0;O     592.5666    [M+H-H2O]+   \n6340             Cer 40:3;3O|Cer 19:1;2O/21:2;O     616.5639    [M+H-H2O]+   \n6380               Cer 41:1;2O|Cer 18:1;2O/23:0     618.6147    [M+H-H2O]+   \n6435             Cer 40:1;3O|Cer 21:0;2O/19:1;O     620.6076    [M+H-H2O]+   \n6459             Cer 40:0;3O|Cer 16:0;2O/24:0;O     622.6132    [M+H-H2O]+   \n6728             Cer 41:2;3O|Cer 19:2;2O/22:0;O     632.5977    [M+H-H2O]+   \n6730             Cer 41:2;3O|Cer 21:0;2O/20:2;O     632.5983    [M+H-H2O]+   \n6778             Cer 41:1;3O|Cer 21:0;2O/20:1;O     634.6220    [M+H-H2O]+   \n6806               Cer 43:6;2O|Cer 24:3;2O/19:3     636.5591    [M+H-H2O]+   \n7065             Cer 42:2;3O|Cer 18:1;2O/24:1;O     646.6096    [M+H-H2O]+   \n7115             Cer 42:1;3O|Cer 18:1;2O/24:0;O     648.6295    [M+H-H2O]+   \n7158             Cer 42:0;3O|Cer 21:0;2O/21:0;O     650.6555    [M+H-H2O]+   \n7404             Cer 43:2;3O|Cer 19:2;2O/24:0;O     660.6270    [M+H-H2O]+   \n7531                                Cer 42:0;4O     666.6395    [M+H-H2O]+   \n8202                                Cer 44:0;4O     694.6719    [M+H-H2O]+   \n8203                                Cer 44:0;4O     694.6729    [M+H-H2O]+   \n9339         HexCer 38:1;2O|HexCer 18:1;2O/20:0     738.6238    [M+H-H2O]+   \n10180                               Cer 50:6;4O     766.6801    [M+H-H2O]+   \n10253      HexCer 39:1;3O|HexCer 18:1;2O/21:0;O     768.6335    [M+H-H2O]+   \n10713      HexCer 40:1;3O|HexCer 18:1;2O/22:0;O     782.6515    [M+H-H2O]+   \n10785      HexCer 40:0;3O|HexCer 18:0;2O/22:0;O     784.6622    [M+H-H2O]+   \n10788      HexCer 40:0;3O|HexCer 18:0;2O/22:0;O     784.6661    [M+H-H2O]+   \n11070        HexCer 42:2;2O|HexCer 18:1;2O/24:1     792.6714    [M+H-H2O]+   \n11156                            HexCer 42:1;2O     794.6863    [M+H-H2O]+   \n11331      HexCer 41:0;3O|HexCer 18:0;2O/23:0;O     798.6828    [M+H-H2O]+   \n11704                            HexCer 41:3;4O     808.6186    [M+H-H2O]+   \n11708  HexCer 41:3;4O|HexCer 17:2;3O/24:1;(2OH)     808.6309    [M+H-H2O]+   \n11717      HexCer 42:2;3O|HexCer 18:2;2O/24:0;O     808.6658    [M+H-H2O]+   \n11720      HexCer 42:2;3O|HexCer 18:1;2O/24:1;O     808.6664    [M+H-H2O]+   \n11731        HexCer 43:1;2O|HexCer 18:1;2O/25:0     808.7006    [M+H-H2O]+   \n11816      HexCer 42:1;3O|HexCer 18:1;2O/24:0;O     810.6823    [M+H-H2O]+   \n11821      HexCer 42:1;3O|HexCer 18:1;2O/24:0;O     810.6846    [M+H-H2O]+   \n12201                            HexCer 43:3;3O     820.6646    [M+H-H2O]+   \n12295  HexCer 42:3;4O|HexCer 18:0;3O/24:3;(2OH)     822.6449    [M+H-H2O]+   \n12304      HexCer 43:2;3O|HexCer 19:1;2O/24:1;O     822.6803    [M+H-H2O]+   \n12373      HexCer 44:8;3O|HexCer 18:1;2O/26:7;O     824.6133    [M+H-H2O]+   \n12397      HexCer 43:1;3O|HexCer 18:1;2O/25:0;O     824.6989    [M+H-H2O]+   \n12694                            HexCer 44:4;3O     832.6656    [M+H-H2O]+   \n12851  HexCer 43:3;4O|HexCer 17:2;3O/26:1;(2OH)     836.6619    [M+H-H2O]+   \n12856                            HexCer 44:2;3O     836.6967    [M+H-H2O]+   \n13465                            HexCer 44:3;4O     850.6752    [M+H-H2O]+   \n13488            Cer 57:5;3O|Cer 17:2;2O/40:3;O     850.8131    [M+H-H2O]+   \n14136            Cer 58:4;3O|Cer 22:2;2O/36:2;O     866.8147    [M+H-H2O]+   \n14691                            HexCer 46:2;4O     880.7216    [M+H-H2O]+   \n15206            Cer 60:5;3O|Cer 24:3;2O/36:2;O     892.8328    [M+H-H2O]+   \n15411            Cer 60:2;3O|Cer 18:1;2O/42:1;O     898.8944    [M+H-H2O]+   \n15546                               Cer 59:1;4O     902.8884    [M+H-H2O]+   \n\n       RETENTIONTIME Comment  Num Peaks  \\\n4233        4.058493    4233         19   \n5738        7.526916    5738         31   \n5778        7.390200    5778         34   \n6340        8.009975    6340         20   \n6380        8.337891    6380         20   \n6435        5.582858    6435         54   \n6459        8.230166    6459         63   \n6728        8.569154    6728         43   \n6730        6.467007    6730         50   \n6778        7.005031    6778        152   \n6806        8.234623    6806         65   \n7065        8.922972    7065         22   \n7115       11.322940    7115         53   \n7158        6.499820    7158         35   \n7404        9.240685    7404         30   \n7531        7.195309    7531         42   \n8202        9.135267    8202         46   \n8203        8.697301    8203         57   \n9339        7.291962    9339         44   \n10180       6.329566   10180         55   \n10253       7.463800   10253        118   \n10713      11.351790   10713         39   \n10785       6.466842   10785         72   \n10788       7.537174   10788        245   \n11070      11.364980   11070         72   \n11156      11.798010   11156         35   \n11331       7.875834   11331         65   \n11704       8.910624   11704         53   \n11708       8.029958   11708        747   \n11717       8.245569   11717        281   \n11720      11.312120   11720        125   \n11731       8.985960   11731         70   \n11816       7.437300   11816         83   \n11821      11.742140   11821         64   \n12201       8.358197   12201        273   \n12295       7.831984   12295        311   \n12304       8.565256   12304        121   \n12373       6.625109   12373        123   \n12397       8.301488   12397        220   \n12694       7.976204   12694        110   \n12851       8.152425   12851        284   \n12856       8.899852   12856         36   \n13465       8.502613   13465         59   \n13488      12.417170   13488         79   \n14136      11.706470   14136        309   \n14691       9.374274   14691         35   \n15206      11.687300   15206        257   \n15411      12.411840   15411         64   \n15546      12.309290   15546        110   \n\n                                                   peaks  \n4233   80.9469\\t111.0\\n88.11243\\t28.0\\n101.04019\\t24....  \n5738   36.34042\\t5.0\\n62.06047\\t428.0\\n62.09668\\t14.0...  \n5778   57.06842\\t13.0\\n86.05955\\t138.0\\n88.45015\\t6.0...  \n6340   211.00352\\t13.0\\n219.10355\\t60.0\\n249.14731\\t1...  \n6380   38.96247\\t6.0\\n88.11061\\t84.0\\n97.26196\\t35.0\\...  \n6435   32.88668\\t5.0\\n44.849\\t60.0\\n46.06594\\t526.0\\n...  \n6459   55.054\\t103.0\\n59.04852\\t72.0\\n59.06587\\t10.0\\...  \n6728   60.04593\\t80.0\\n110.1468\\t43.0\\n110.16885\\t7.0...  \n6730   45.04489\\t631.0\\n55.05086\\t256.0\\n61.07521\\t14...  \n6778   44.04982\\t833.0\\n44.08112\\t14.0\\n45.04509\\t603...  \n6806   55.05461\\t189.0\\n55.07417\\t13.0\\n57.06959\\t373...  \n7065   81.06895\\t154.0\\n88.11228\\t83.0\\n88.13495\\t12....  \n7115   57.07032\\t134.0\\n57.09591\\t8.0\\n71.3424\\t26.0\\...  \n7158   45.27699\\t68.0\\n46.69424\\t11.0\\n60.08102\\t534....  \n7404   44.1501\\t37.0\\n56.04929\\t167.0\\n56.0696\\t17.0\\...  \n7531   36.84496\\t16.0\\n88.10911\\t8.0\\n102.03806\\t7.0\\...  \n8202   43.05476\\t83.0\\n43.06974\\t8.0\\n45.04512\\t1034....  \n8203   34.41657\\t5.0\\n59.06199\\t265.0\\n59.0847\\t16.0\\...  \n9339   57.06935\\t50.0\\n60.04483\\t169.0\\n61.0291\\t174....  \n10180  40.95992\\t93.0\\n40.97329\\t12.0\\n40.98571\\t10.0...  \n10253  43.27015\\t9.0\\n44.05021\\t488.0\\n57.03401\\t133....  \n10713  88.4622\\t22.0\\n90.97346\\t72.0\\n98.10079\\t30.0\\...  \n10785  53.70774\\t68.0\\n60.04388\\t194.0\\n60.06363\\t14....  \n10788  45.0347\\t248.0\\n45.05485\\t29.0\\n46.78437\\t16.0...  \n11070  32.71561\\t5.0\\n60.04229\\t97.0\\n69.06961\\t175.0...  \n11156  67.05474\\t210.0\\n193.47568\\t15.0\\n206.5656\\t13...  \n11331  55.33379\\t12.0\\n60.04396\\t234.0\\n70.16924\\t28....  \n11704  57.06919\\t255.0\\n60.04419\\t60.0\\n60.05204\\t31....  \n11708  29.56089\\t163.0\\n43.01842\\t297.0\\n43.05431\\t13...  \n11717  43.01842\\t265.0\\n43.04726\\t32.0\\n43.0713\\t8.0\\...  \n11720  57.06925\\t239.0\\n57.08438\\t34.0\\n57.10593\\t11....  \n11731  59.06171\\t84.0\\n60.04367\\t144.0\\n60.06337\\t15....  \n11816  41.03903\\t16.0\\n41.10571\\t16.0\\n54.77824\\t17.0...  \n11821  69.04432\\t27.0\\n74.90961\\t5.0\\n80.94811\\t180.0...  \n12201  30.45512\\t46.0\\n40.10537\\t11.0\\n43.01712\\t44.0...  \n12295  43.01721\\t174.0\\n43.03556\\t10.0\\n43.04655\\t6.0...  \n12304  60.04547\\t179.0\\n60.07516\\t8.0\\n60.26804\\t41.0...  \n12373  55.0562\\t95.0\\n60.04573\\t193.0\\n60.06088\\t25.0...  \n12397  25.17009\\t22.0\\n30.05598\\t135.0\\n43.017\\t40.0\\...  \n12694  60.04503\\t403.0\\n60.08201\\t17.0\\n74.09925\\t83....  \n12851  38.96288\\t93.0\\n47.94891\\t257.0\\n47.97449\\t16....  \n12856  29.42051\\t30.0\\n38.96244\\t50.0\\n38.97591\\t5.0\\...  \n13465  38.96232\\t165.0\\n57.0695\\t39.0\\n58.06594\\t57.0...  \n13488  57.07049\\t591.0\\n57.10605\\t16.0\\n64.97011\\t209...  \n14136  43.01823\\t64.0\\n43.05472\\t274.0\\n46.57419\\t35....  \n14691  114.96134\\t16.0\\n146.9832\\t93.0\\n203.05327\\t10...  \n15206  28.88815\\t109.0\\n40.96226\\t104.0\\n41.03767\\t13...  \n15411  35.86839\\t6.0\\n44.08289\\t9.0\\n57.06939\\t99.0\\n...  \n15546  80.20893\\t32.0\\n81.06973\\t201.0\\n81.10387\\t12....  ",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>spectrum</th>\n      <th>NAME</th>\n      <th>PRECURSORMZ</th>\n      <th>PRECURSORTYPE</th>\n      <th>RETENTIONTIME</th>\n      <th>Comment</th>\n      <th>Num Peaks</th>\n      <th>peaks</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>4233</th>\n      <td>[[80.9469, 111.0], [88.11243, 28.0], [101.0401...</td>\n      <td>Cer 30:3;4O</td>\n      <td>492.4052</td>\n      <td>[M+H-H2O]+</td>\n      <td>4.058493</td>\n      <td>4233</td>\n      <td>19</td>\n      <td>80.9469\\t111.0\\n88.11243\\t28.0\\n101.04019\\t24....</td>\n    </tr>\n    <tr>\n      <th>5738</th>\n      <td>[[36.34042, 5.0], [62.06047, 428.0], [62.09668...</td>\n      <td>Cer 38:2;3O|Cer 21:1;2O/17:1;O</td>\n      <td>590.5491</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.526916</td>\n      <td>5738</td>\n      <td>31</td>\n      <td>36.34042\\t5.0\\n62.06047\\t428.0\\n62.09668\\t14.0...</td>\n    </tr>\n    <tr>\n      <th>5778</th>\n      <td>[[57.06842, 13.0], [86.05955, 138.0], [88.4501...</td>\n      <td>Cer 38:1;3O|Cer 18:1;2O/20:0;O</td>\n      <td>592.5666</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.390200</td>\n      <td>5778</td>\n      <td>34</td>\n      <td>57.06842\\t13.0\\n86.05955\\t138.0\\n88.45015\\t6.0...</td>\n    </tr>\n    <tr>\n      <th>6340</th>\n      <td>[[211.00352, 13.0], [219.10355, 60.0], [249.14...</td>\n      <td>Cer 40:3;3O|Cer 19:1;2O/21:2;O</td>\n      <td>616.5639</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.009975</td>\n      <td>6340</td>\n      <td>20</td>\n      <td>211.00352\\t13.0\\n219.10355\\t60.0\\n249.14731\\t1...</td>\n    </tr>\n    <tr>\n      <th>6380</th>\n      <td>[[38.96247, 6.0], [88.11061, 84.0], [97.26196,...</td>\n      <td>Cer 41:1;2O|Cer 18:1;2O/23:0</td>\n      <td>618.6147</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.337891</td>\n      <td>6380</td>\n      <td>20</td>\n      <td>38.96247\\t6.0\\n88.11061\\t84.0\\n97.26196\\t35.0\\...</td>\n    </tr>\n    <tr>\n      <th>6435</th>\n      <td>[[32.88668, 5.0], [44.849, 60.0], [46.06594, 5...</td>\n      <td>Cer 40:1;3O|Cer 21:0;2O/19:1;O</td>\n      <td>620.6076</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.582858</td>\n      <td>6435</td>\n      <td>54</td>\n      <td>32.88668\\t5.0\\n44.849\\t60.0\\n46.06594\\t526.0\\n...</td>\n    </tr>\n    <tr>\n      <th>6459</th>\n      <td>[[55.054, 103.0], [59.04852, 72.0], [59.06587,...</td>\n      <td>Cer 40:0;3O|Cer 16:0;2O/24:0;O</td>\n      <td>622.6132</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.230166</td>\n      <td>6459</td>\n      <td>63</td>\n      <td>55.054\\t103.0\\n59.04852\\t72.0\\n59.06587\\t10.0\\...</td>\n    </tr>\n    <tr>\n      <th>6728</th>\n      <td>[[60.04593, 80.0], [110.1468, 43.0], [110.1688...</td>\n      <td>Cer 41:2;3O|Cer 19:2;2O/22:0;O</td>\n      <td>632.5977</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.569154</td>\n      <td>6728</td>\n      <td>43</td>\n      <td>60.04593\\t80.0\\n110.1468\\t43.0\\n110.16885\\t7.0...</td>\n    </tr>\n    <tr>\n      <th>6730</th>\n      <td>[[45.04489, 631.0], [55.05086, 256.0], [61.075...</td>\n      <td>Cer 41:2;3O|Cer 21:0;2O/20:2;O</td>\n      <td>632.5983</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.467007</td>\n      <td>6730</td>\n      <td>50</td>\n      <td>45.04489\\t631.0\\n55.05086\\t256.0\\n61.07521\\t14...</td>\n    </tr>\n    <tr>\n      <th>6778</th>\n      <td>[[44.04982, 833.0], [44.08112, 14.0], [45.0450...</td>\n      <td>Cer 41:1;3O|Cer 21:0;2O/20:1;O</td>\n      <td>634.6220</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.005031</td>\n      <td>6778</td>\n      <td>152</td>\n      <td>44.04982\\t833.0\\n44.08112\\t14.0\\n45.04509\\t603...</td>\n    </tr>\n    <tr>\n      <th>6806</th>\n      <td>[[55.05461, 189.0], [55.07417, 13.0], [57.0695...</td>\n      <td>Cer 43:6;2O|Cer 24:3;2O/19:3</td>\n      <td>636.5591</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.234623</td>\n      <td>6806</td>\n      <td>65</td>\n      <td>55.05461\\t189.0\\n55.07417\\t13.0\\n57.06959\\t373...</td>\n    </tr>\n    <tr>\n      <th>7065</th>\n      <td>[[81.06895, 154.0], [88.11228, 83.0], [88.1349...</td>\n      <td>Cer 42:2;3O|Cer 18:1;2O/24:1;O</td>\n      <td>646.6096</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.922972</td>\n      <td>7065</td>\n      <td>22</td>\n      <td>81.06895\\t154.0\\n88.11228\\t83.0\\n88.13495\\t12....</td>\n    </tr>\n    <tr>\n      <th>7115</th>\n      <td>[[57.07032, 134.0], [57.09591, 8.0], [71.3424,...</td>\n      <td>Cer 42:1;3O|Cer 18:1;2O/24:0;O</td>\n      <td>648.6295</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.322940</td>\n      <td>7115</td>\n      <td>53</td>\n      <td>57.07032\\t134.0\\n57.09591\\t8.0\\n71.3424\\t26.0\\...</td>\n    </tr>\n    <tr>\n      <th>7158</th>\n      <td>[[45.27699, 68.0], [46.69424, 11.0], [60.08102...</td>\n      <td>Cer 42:0;3O|Cer 21:0;2O/21:0;O</td>\n      <td>650.6555</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.499820</td>\n      <td>7158</td>\n      <td>35</td>\n      <td>45.27699\\t68.0\\n46.69424\\t11.0\\n60.08102\\t534....</td>\n    </tr>\n    <tr>\n      <th>7404</th>\n      <td>[[44.1501, 37.0], [56.04929, 167.0], [56.0696,...</td>\n      <td>Cer 43:2;3O|Cer 19:2;2O/24:0;O</td>\n      <td>660.6270</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.240685</td>\n      <td>7404</td>\n      <td>30</td>\n      <td>44.1501\\t37.0\\n56.04929\\t167.0\\n56.0696\\t17.0\\...</td>\n    </tr>\n    <tr>\n      <th>7531</th>\n      <td>[[36.84496, 16.0], [88.10911, 8.0], [102.03806...</td>\n      <td>Cer 42:0;4O</td>\n      <td>666.6395</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.195309</td>\n      <td>7531</td>\n      <td>42</td>\n      <td>36.84496\\t16.0\\n88.10911\\t8.0\\n102.03806\\t7.0\\...</td>\n    </tr>\n    <tr>\n      <th>8202</th>\n      <td>[[43.05476, 83.0], [43.06974, 8.0], [45.04512,...</td>\n      <td>Cer 44:0;4O</td>\n      <td>694.6719</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.135267</td>\n      <td>8202</td>\n      <td>46</td>\n      <td>43.05476\\t83.0\\n43.06974\\t8.0\\n45.04512\\t1034....</td>\n    </tr>\n    <tr>\n      <th>8203</th>\n      <td>[[34.41657, 5.0], [59.06199, 265.0], [59.0847,...</td>\n      <td>Cer 44:0;4O</td>\n      <td>694.6729</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.697301</td>\n      <td>8203</td>\n      <td>57</td>\n      <td>34.41657\\t5.0\\n59.06199\\t265.0\\n59.0847\\t16.0\\...</td>\n    </tr>\n    <tr>\n      <th>9339</th>\n      <td>[[57.06935, 50.0], [60.04483, 169.0], [61.0291...</td>\n      <td>HexCer 38:1;2O|HexCer 18:1;2O/20:0</td>\n      <td>738.6238</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.291962</td>\n      <td>9339</td>\n      <td>44</td>\n      <td>57.06935\\t50.0\\n60.04483\\t169.0\\n61.0291\\t174....</td>\n    </tr>\n    <tr>\n      <th>10180</th>\n      <td>[[40.95992, 93.0], [40.97329, 12.0], [40.98571...</td>\n      <td>Cer 50:6;4O</td>\n      <td>766.6801</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.329566</td>\n      <td>10180</td>\n      <td>55</td>\n      <td>40.95992\\t93.0\\n40.97329\\t12.0\\n40.98571\\t10.0...</td>\n    </tr>\n    <tr>\n      <th>10253</th>\n      <td>[[43.27015, 9.0], [44.05021, 488.0], [57.03401...</td>\n      <td>HexCer 39:1;3O|HexCer 18:1;2O/21:0;O</td>\n      <td>768.6335</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.463800</td>\n      <td>10253</td>\n      <td>118</td>\n      <td>43.27015\\t9.0\\n44.05021\\t488.0\\n57.03401\\t133....</td>\n    </tr>\n    <tr>\n      <th>10713</th>\n      <td>[[88.4622, 22.0], [90.97346, 72.0], [98.10079,...</td>\n      <td>HexCer 40:1;3O|HexCer 18:1;2O/22:0;O</td>\n      <td>782.6515</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.351790</td>\n      <td>10713</td>\n      <td>39</td>\n      <td>88.4622\\t22.0\\n90.97346\\t72.0\\n98.10079\\t30.0\\...</td>\n    </tr>\n    <tr>\n      <th>10785</th>\n      <td>[[53.70774, 68.0], [60.04388, 194.0], [60.0636...</td>\n      <td>HexCer 40:0;3O|HexCer 18:0;2O/22:0;O</td>\n      <td>784.6622</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.466842</td>\n      <td>10785</td>\n      <td>72</td>\n      <td>53.70774\\t68.0\\n60.04388\\t194.0\\n60.06363\\t14....</td>\n    </tr>\n    <tr>\n      <th>10788</th>\n      <td>[[45.0347, 248.0], [45.05485, 29.0], [46.78437...</td>\n      <td>HexCer 40:0;3O|HexCer 18:0;2O/22:0;O</td>\n      <td>784.6661</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.537174</td>\n      <td>10788</td>\n      <td>245</td>\n      <td>45.0347\\t248.0\\n45.05485\\t29.0\\n46.78437\\t16.0...</td>\n    </tr>\n    <tr>\n      <th>11070</th>\n      <td>[[32.71561, 5.0], [60.04229, 97.0], [69.06961,...</td>\n      <td>HexCer 42:2;2O|HexCer 18:1;2O/24:1</td>\n      <td>792.6714</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.364980</td>\n      <td>11070</td>\n      <td>72</td>\n      <td>32.71561\\t5.0\\n60.04229\\t97.0\\n69.06961\\t175.0...</td>\n    </tr>\n    <tr>\n      <th>11156</th>\n      <td>[[67.05474, 210.0], [193.47568, 15.0], [206.56...</td>\n      <td>HexCer 42:1;2O</td>\n      <td>794.6863</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.798010</td>\n      <td>11156</td>\n      <td>35</td>\n      <td>67.05474\\t210.0\\n193.47568\\t15.0\\n206.5656\\t13...</td>\n    </tr>\n    <tr>\n      <th>11331</th>\n      <td>[[55.33379, 12.0], [60.04396, 234.0], [70.1692...</td>\n      <td>HexCer 41:0;3O|HexCer 18:0;2O/23:0;O</td>\n      <td>798.6828</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.875834</td>\n      <td>11331</td>\n      <td>65</td>\n      <td>55.33379\\t12.0\\n60.04396\\t234.0\\n70.16924\\t28....</td>\n    </tr>\n    <tr>\n      <th>11704</th>\n      <td>[[57.06919, 255.0], [60.04419, 60.0], [60.0520...</td>\n      <td>HexCer 41:3;4O</td>\n      <td>808.6186</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.910624</td>\n      <td>11704</td>\n      <td>53</td>\n      <td>57.06919\\t255.0\\n60.04419\\t60.0\\n60.05204\\t31....</td>\n    </tr>\n    <tr>\n      <th>11708</th>\n      <td>[[29.56089, 163.0], [43.01842, 297.0], [43.054...</td>\n      <td>HexCer 41:3;4O|HexCer 17:2;3O/24:1;(2OH)</td>\n      <td>808.6309</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.029958</td>\n      <td>11708</td>\n      <td>747</td>\n      <td>29.56089\\t163.0\\n43.01842\\t297.0\\n43.05431\\t13...</td>\n    </tr>\n    <tr>\n      <th>11717</th>\n      <td>[[43.01842, 265.0], [43.04726, 32.0], [43.0713...</td>\n      <td>HexCer 42:2;3O|HexCer 18:2;2O/24:0;O</td>\n      <td>808.6658</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.245569</td>\n      <td>11717</td>\n      <td>281</td>\n      <td>43.01842\\t265.0\\n43.04726\\t32.0\\n43.0713\\t8.0\\...</td>\n    </tr>\n    <tr>\n      <th>11720</th>\n      <td>[[57.06925, 239.0], [57.08438, 34.0], [57.1059...</td>\n      <td>HexCer 42:2;3O|HexCer 18:1;2O/24:1;O</td>\n      <td>808.6664</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.312120</td>\n      <td>11720</td>\n      <td>125</td>\n      <td>57.06925\\t239.0\\n57.08438\\t34.0\\n57.10593\\t11....</td>\n    </tr>\n    <tr>\n      <th>11731</th>\n      <td>[[59.06171, 84.0], [60.04367, 144.0], [60.0633...</td>\n      <td>HexCer 43:1;2O|HexCer 18:1;2O/25:0</td>\n      <td>808.7006</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.985960</td>\n      <td>11731</td>\n      <td>70</td>\n      <td>59.06171\\t84.0\\n60.04367\\t144.0\\n60.06337\\t15....</td>\n    </tr>\n    <tr>\n      <th>11816</th>\n      <td>[[41.03903, 16.0], [41.10571, 16.0], [54.77824...</td>\n      <td>HexCer 42:1;3O|HexCer 18:1;2O/24:0;O</td>\n      <td>810.6823</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.437300</td>\n      <td>11816</td>\n      <td>83</td>\n      <td>41.03903\\t16.0\\n41.10571\\t16.0\\n54.77824\\t17.0...</td>\n    </tr>\n    <tr>\n      <th>11821</th>\n      <td>[[69.04432, 27.0], [74.90961, 5.0], [80.94811,...</td>\n      <td>HexCer 42:1;3O|HexCer 18:1;2O/24:0;O</td>\n      <td>810.6846</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.742140</td>\n      <td>11821</td>\n      <td>64</td>\n      <td>69.04432\\t27.0\\n74.90961\\t5.0\\n80.94811\\t180.0...</td>\n    </tr>\n    <tr>\n      <th>12201</th>\n      <td>[[30.45512, 46.0], [40.10537, 11.0], [43.01712...</td>\n      <td>HexCer 43:3;3O</td>\n      <td>820.6646</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.358197</td>\n      <td>12201</td>\n      <td>273</td>\n      <td>30.45512\\t46.0\\n40.10537\\t11.0\\n43.01712\\t44.0...</td>\n    </tr>\n    <tr>\n      <th>12295</th>\n      <td>[[43.01721, 174.0], [43.03556, 10.0], [43.0465...</td>\n      <td>HexCer 42:3;4O|HexCer 18:0;3O/24:3;(2OH)</td>\n      <td>822.6449</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.831984</td>\n      <td>12295</td>\n      <td>311</td>\n      <td>43.01721\\t174.0\\n43.03556\\t10.0\\n43.04655\\t6.0...</td>\n    </tr>\n    <tr>\n      <th>12304</th>\n      <td>[[60.04547, 179.0], [60.07516, 8.0], [60.26804...</td>\n      <td>HexCer 43:2;3O|HexCer 19:1;2O/24:1;O</td>\n      <td>822.6803</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.565256</td>\n      <td>12304</td>\n      <td>121</td>\n      <td>60.04547\\t179.0\\n60.07516\\t8.0\\n60.26804\\t41.0...</td>\n    </tr>\n    <tr>\n      <th>12373</th>\n      <td>[[55.0562, 95.0], [60.04573, 193.0], [60.06088...</td>\n      <td>HexCer 44:8;3O|HexCer 18:1;2O/26:7;O</td>\n      <td>824.6133</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.625109</td>\n      <td>12373</td>\n      <td>123</td>\n      <td>55.0562\\t95.0\\n60.04573\\t193.0\\n60.06088\\t25.0...</td>\n    </tr>\n    <tr>\n      <th>12397</th>\n      <td>[[25.17009, 22.0], [30.05598, 135.0], [43.017,...</td>\n      <td>HexCer 43:1;3O|HexCer 18:1;2O/25:0;O</td>\n      <td>824.6989</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.301488</td>\n      <td>12397</td>\n      <td>220</td>\n      <td>25.17009\\t22.0\\n30.05598\\t135.0\\n43.017\\t40.0\\...</td>\n    </tr>\n    <tr>\n      <th>12694</th>\n      <td>[[60.04503, 403.0], [60.08201, 17.0], [74.0992...</td>\n      <td>HexCer 44:4;3O</td>\n      <td>832.6656</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.976204</td>\n      <td>12694</td>\n      <td>110</td>\n      <td>60.04503\\t403.0\\n60.08201\\t17.0\\n74.09925\\t83....</td>\n    </tr>\n    <tr>\n      <th>12851</th>\n      <td>[[38.96288, 93.0], [47.94891, 257.0], [47.9744...</td>\n      <td>HexCer 43:3;4O|HexCer 17:2;3O/26:1;(2OH)</td>\n      <td>836.6619</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.152425</td>\n      <td>12851</td>\n      <td>284</td>\n      <td>38.96288\\t93.0\\n47.94891\\t257.0\\n47.97449\\t16....</td>\n    </tr>\n    <tr>\n      <th>12856</th>\n      <td>[[29.42051, 30.0], [38.96244, 50.0], [38.97591...</td>\n      <td>HexCer 44:2;3O</td>\n      <td>836.6967</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.899852</td>\n      <td>12856</td>\n      <td>36</td>\n      <td>29.42051\\t30.0\\n38.96244\\t50.0\\n38.97591\\t5.0\\...</td>\n    </tr>\n    <tr>\n      <th>13465</th>\n      <td>[[38.96232, 165.0], [57.0695, 39.0], [58.06594...</td>\n      <td>HexCer 44:3;4O</td>\n      <td>850.6752</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.502613</td>\n      <td>13465</td>\n      <td>59</td>\n      <td>38.96232\\t165.0\\n57.0695\\t39.0\\n58.06594\\t57.0...</td>\n    </tr>\n    <tr>\n      <th>13488</th>\n      <td>[[57.07049, 591.0], [57.10605, 16.0], [64.9701...</td>\n      <td>Cer 57:5;3O|Cer 17:2;2O/40:3;O</td>\n      <td>850.8131</td>\n      <td>[M+H-H2O]+</td>\n      <td>12.417170</td>\n      <td>13488</td>\n      <td>79</td>\n      <td>57.07049\\t591.0\\n57.10605\\t16.0\\n64.97011\\t209...</td>\n    </tr>\n    <tr>\n      <th>14136</th>\n      <td>[[43.01823, 64.0], [43.05472, 274.0], [46.5741...</td>\n      <td>Cer 58:4;3O|Cer 22:2;2O/36:2;O</td>\n      <td>866.8147</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.706470</td>\n      <td>14136</td>\n      <td>309</td>\n      <td>43.01823\\t64.0\\n43.05472\\t274.0\\n46.57419\\t35....</td>\n    </tr>\n    <tr>\n      <th>14691</th>\n      <td>[[114.96134, 16.0], [146.9832, 93.0], [203.053...</td>\n      <td>HexCer 46:2;4O</td>\n      <td>880.7216</td>\n      <td>[M+H-H2O]+</td>\n      <td>9.374274</td>\n      <td>14691</td>\n      <td>35</td>\n      <td>114.96134\\t16.0\\n146.9832\\t93.0\\n203.05327\\t10...</td>\n    </tr>\n    <tr>\n      <th>15206</th>\n      <td>[[28.88815, 109.0], [40.96226, 104.0], [41.037...</td>\n      <td>Cer 60:5;3O|Cer 24:3;2O/36:2;O</td>\n      <td>892.8328</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.687300</td>\n      <td>15206</td>\n      <td>257</td>\n      <td>28.88815\\t109.0\\n40.96226\\t104.0\\n41.03767\\t13...</td>\n    </tr>\n    <tr>\n      <th>15411</th>\n      <td>[[35.86839, 6.0], [44.08289, 9.0], [57.06939, ...</td>\n      <td>Cer 60:2;3O|Cer 18:1;2O/42:1;O</td>\n      <td>898.8944</td>\n      <td>[M+H-H2O]+</td>\n      <td>12.411840</td>\n      <td>15411</td>\n      <td>64</td>\n      <td>35.86839\\t6.0\\n44.08289\\t9.0\\n57.06939\\t99.0\\n...</td>\n    </tr>\n    <tr>\n      <th>15546</th>\n      <td>[[80.20893, 32.0], [81.06973, 201.0], [81.1038...</td>\n      <td>Cer 59:1;4O</td>\n      <td>902.8884</td>\n      <td>[M+H-H2O]+</td>\n      <td>12.309290</td>\n      <td>15546</td>\n      <td>110</td>\n      <td>80.20893\\t32.0\\n81.06973\\t201.0\\n81.10387\\t12....</td>\n    </tr>\n  </tbody>\n</table>\n</div>"
     },
     "execution_count": 53,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "test_set_cer_not_found"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 60,
   "outputs": [
    {
     "data": {
      "text/plain": "     isf_candidate_PRECURSORMZ isf_candidate_PRECURSORTYPE  \\\n0                     492.4779                  [M+H-H2O]+   \n1                     506.4939                  [M+H-H2O]+   \n2                     518.4928                  [M+H-H2O]+   \n3                     520.5096                  [M+H-H2O]+   \n4                     520.5096                  [M+H-H2O]+   \n..                         ...                         ...   \n115                   820.7050                  [M+H-H2O]+   \n116                   820.7050                  [M+H-H2O]+   \n117                   822.6838                  [M+H-H2O]+   \n118                   836.7040                  [M+H-H2O]+   \n119                   898.7454                  [M+H-H2O]+   \n\n     isf_candidate_RETENTIONTIME isf_candidate_Comment  \\\n0                       5.798461                  4236   \n1                       6.155385                  4385   \n2                       5.914893                  4542   \n3                       6.521748                  4570   \n4                       6.521748                  4570   \n..                           ...                   ...   \n115                     8.625407                 12206   \n116                     8.625407                 12206   \n117                     8.122247                 12305   \n118                    11.697080                 12860   \n119                     8.454129                 15401   \n\n                                   isf_candidate_peaks  Compound_PRECURSORMZ  \\\n0    57.06882\\t112.0\\n60.04371\\t199.0\\n71.0847\\t110...              510.4880   \n1    27.55839\\t6.0\\n66.74819\\t6.0\\n73.77707\\t8.0\\n8...              524.5045   \n2    67.05524\\t75.0\\n80.68571\\t13.0\\n82.06561\\t130....              536.5042   \n3    45.03322\\t118.0\\n57.06935\\t188.0\\n111.11763\\t1...              538.5206   \n4    45.03322\\t118.0\\n57.06935\\t188.0\\n111.11763\\t1...              728.6039   \n..                                                 ...                   ...   \n115  26.24317\\t14.0\\n45.21414\\t30.0\\n55.05439\\t262....              812.6990   \n116  26.24317\\t14.0\\n45.21414\\t30.0\\n55.05439\\t262....              838.7150   \n117  43.01721\\t174.0\\n43.03556\\t10.0\\n43.04655\\t6.0...              840.6939   \n118  45.04215\\t158.0\\n57.06803\\t97.0\\n71.08502\\t245...              836.7722   \n119  45.04476\\t210.0\\n45.06639\\t10.0\\n47.73642\\t5.0...              854.7094   \n\n    Compound_PRECURSORTYPE  Compound_RETENTIONTIME Compound_Comment  \\\n0                   [M+H]+                5.799152             4453   \n1                   [M+H]+                6.154627             4632   \n2                   [M+H]+                5.913251             4797   \n3                   [M+H]+                6.522254             4843   \n4                   [M+H]+                6.568336             9036   \n..                     ...                     ...              ...   \n115                 [M+H]+                8.675859            11900   \n116                 [M+H]+                8.625877            12964   \n117                 [M+H]+                8.122247            13049   \n118               [M+NH4]+               11.659460            12876   \n119                 [M+H]+                8.454362            13629   \n\n                                        Compound_peaks  \\\n0    38.96334\\t167.0\\n38.99703\\t5.0\\n46.21202\\t13.0...   \n1    30.03276\\t106.0\\n43.05368\\t6.0\\n46.08459\\t7.0\\...   \n2    30.41305\\t88.0\\n67.05316\\t149.0\\n67.08801\\t6.0...   \n3    37.86623\\t31.0\\n55.05582\\t277.0\\n56.05009\\t192...   \n4    41.03971\\t255.0\\n43.01847\\t245.0\\n43.05485\\t55...   \n..                                                 ...   \n115  43.01873\\t88.0\\n43.05289\\t282.0\\n43.20628\\t33....   \n116  39.21282\\t88.0\\n41.03755\\t170.0\\n41.37613\\t140...   \n117  27.36831\\t71.0\\n27.37984\\t14.0\\n38.96166\\t52.0...   \n118  39.86739\\t188.0\\n41.03858\\t216.0\\n43.01372\\t15...   \n119  31.15549\\t84.0\\n38.96255\\t19.0\\n40.83203\\t170....   \n\n                            Compound_NAME  Entropy_similarity  Precursor_found  \n0            Cer 32:1;2O|Cer 16:1;2O/16:0            0.795114             True  \n1            Cer 33:1;2O|Cer 17:1;2O/16:0            0.678992             True  \n2            Cer 34:2;2O|Cer 18:2;2O/16:0            0.698308             True  \n3            Cer 34:1;2O|Cer 18:1;2O/16:0            0.795452             True  \n4      HexCer 36:1;2O|HexCer 18:1;2O/18:0            0.689715            False  \n..                                    ...                 ...              ...  \n115    HexCer 42:1;2O|HexCer 18:1;2O/24:0            0.657006            False  \n116    HexCer 44:2;2O|HexCer 18:1;2O/26:1            0.827168             True  \n117  HexCer 43:2;3O|HexCer 17:2;2O/26:0;O            0.891925             True  \n118             TG 49:1|TG 15:0_16:0_18:1            0.533772            False  \n119  HexCer 44:2;3O|HexCer 18:1;2O/26:1;O            0.659241            False  \n\n[120 rows x 13 columns]",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>isf_candidate_PRECURSORMZ</th>\n      <th>isf_candidate_PRECURSORTYPE</th>\n      <th>isf_candidate_RETENTIONTIME</th>\n      <th>isf_candidate_Comment</th>\n      <th>isf_candidate_peaks</th>\n      <th>Compound_PRECURSORMZ</th>\n      <th>Compound_PRECURSORTYPE</th>\n      <th>Compound_RETENTIONTIME</th>\n      <th>Compound_Comment</th>\n      <th>Compound_peaks</th>\n      <th>Compound_NAME</th>\n      <th>Entropy_similarity</th>\n      <th>Precursor_found</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>0</th>\n      <td>492.4779</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.798461</td>\n      <td>4236</td>\n      <td>57.06882\\t112.0\\n60.04371\\t199.0\\n71.0847\\t110...</td>\n      <td>510.4880</td>\n      <td>[M+H]+</td>\n      <td>5.799152</td>\n      <td>4453</td>\n      <td>38.96334\\t167.0\\n38.99703\\t5.0\\n46.21202\\t13.0...</td>\n      <td>Cer 32:1;2O|Cer 16:1;2O/16:0</td>\n      <td>0.795114</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>1</th>\n      <td>506.4939</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.155385</td>\n      <td>4385</td>\n      <td>27.55839\\t6.0\\n66.74819\\t6.0\\n73.77707\\t8.0\\n8...</td>\n      <td>524.5045</td>\n      <td>[M+H]+</td>\n      <td>6.154627</td>\n      <td>4632</td>\n      <td>30.03276\\t106.0\\n43.05368\\t6.0\\n46.08459\\t7.0\\...</td>\n      <td>Cer 33:1;2O|Cer 17:1;2O/16:0</td>\n      <td>0.678992</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>2</th>\n      <td>518.4928</td>\n      <td>[M+H-H2O]+</td>\n      <td>5.914893</td>\n      <td>4542</td>\n      <td>67.05524\\t75.0\\n80.68571\\t13.0\\n82.06561\\t130....</td>\n      <td>536.5042</td>\n      <td>[M+H]+</td>\n      <td>5.913251</td>\n      <td>4797</td>\n      <td>30.41305\\t88.0\\n67.05316\\t149.0\\n67.08801\\t6.0...</td>\n      <td>Cer 34:2;2O|Cer 18:2;2O/16:0</td>\n      <td>0.698308</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>3</th>\n      <td>520.5096</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.521748</td>\n      <td>4570</td>\n      <td>45.03322\\t118.0\\n57.06935\\t188.0\\n111.11763\\t1...</td>\n      <td>538.5206</td>\n      <td>[M+H]+</td>\n      <td>6.522254</td>\n      <td>4843</td>\n      <td>37.86623\\t31.0\\n55.05582\\t277.0\\n56.05009\\t192...</td>\n      <td>Cer 34:1;2O|Cer 18:1;2O/16:0</td>\n      <td>0.795452</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>4</th>\n      <td>520.5096</td>\n      <td>[M+H-H2O]+</td>\n      <td>6.521748</td>\n      <td>4570</td>\n      <td>45.03322\\t118.0\\n57.06935\\t188.0\\n111.11763\\t1...</td>\n      <td>728.6039</td>\n      <td>[M+H]+</td>\n      <td>6.568336</td>\n      <td>9036</td>\n      <td>41.03971\\t255.0\\n43.01847\\t245.0\\n43.05485\\t55...</td>\n      <td>HexCer 36:1;2O|HexCer 18:1;2O/18:0</td>\n      <td>0.689715</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>...</th>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n      <td>...</td>\n    </tr>\n    <tr>\n      <th>115</th>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t14.0\\n45.21414\\t30.0\\n55.05439\\t262....</td>\n      <td>812.6990</td>\n      <td>[M+H]+</td>\n      <td>8.675859</td>\n      <td>11900</td>\n      <td>43.01873\\t88.0\\n43.05289\\t282.0\\n43.20628\\t33....</td>\n      <td>HexCer 42:1;2O|HexCer 18:1;2O/24:0</td>\n      <td>0.657006</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>116</th>\n      <td>820.7050</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.625407</td>\n      <td>12206</td>\n      <td>26.24317\\t14.0\\n45.21414\\t30.0\\n55.05439\\t262....</td>\n      <td>838.7150</td>\n      <td>[M+H]+</td>\n      <td>8.625877</td>\n      <td>12964</td>\n      <td>39.21282\\t88.0\\n41.03755\\t170.0\\n41.37613\\t140...</td>\n      <td>HexCer 44:2;2O|HexCer 18:1;2O/26:1</td>\n      <td>0.827168</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>117</th>\n      <td>822.6838</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.122247</td>\n      <td>12305</td>\n      <td>43.01721\\t174.0\\n43.03556\\t10.0\\n43.04655\\t6.0...</td>\n      <td>840.6939</td>\n      <td>[M+H]+</td>\n      <td>8.122247</td>\n      <td>13049</td>\n      <td>27.36831\\t71.0\\n27.37984\\t14.0\\n38.96166\\t52.0...</td>\n      <td>HexCer 43:2;3O|HexCer 17:2;2O/26:0;O</td>\n      <td>0.891925</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>118</th>\n      <td>836.7040</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.697080</td>\n      <td>12860</td>\n      <td>45.04215\\t158.0\\n57.06803\\t97.0\\n71.08502\\t245...</td>\n      <td>836.7722</td>\n      <td>[M+NH4]+</td>\n      <td>11.659460</td>\n      <td>12876</td>\n      <td>39.86739\\t188.0\\n41.03858\\t216.0\\n43.01372\\t15...</td>\n      <td>TG 49:1|TG 15:0_16:0_18:1</td>\n      <td>0.533772</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>119</th>\n      <td>898.7454</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.454129</td>\n      <td>15401</td>\n      <td>45.04476\\t210.0\\n45.06639\\t10.0\\n47.73642\\t5.0...</td>\n      <td>854.7094</td>\n      <td>[M+H]+</td>\n      <td>8.454362</td>\n      <td>13629</td>\n      <td>31.15549\\t84.0\\n38.96255\\t19.0\\n40.83203\\t170....</td>\n      <td>HexCer 44:2;3O|HexCer 18:1;2O/26:1;O</td>\n      <td>0.659241</td>\n      <td>False</td>\n    </tr>\n  </tbody>\n</table>\n<p>120 rows × 13 columns</p>\n</div>"
     },
     "execution_count": 60,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "isf_result_cer"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 57,
   "outputs": [],
   "source": [
    "\n",
    "row = test_set_cer_not_found.iloc[1]"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 66,
   "outputs": [
    {
     "data": {
      "text/plain": "'Cer 38:2;3O|Cer 21:1;2O/17:1;O'"
     },
     "execution_count": 66,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "row['NAME']"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 69,
   "outputs": [],
   "source": [
    "if_exist = []\n",
    "for index, row in test_set_cer_not_found.iterrows():\n",
    "    test_candidates = num_search(library, 'RETENTIONTIME',row['RETENTIONTIME'],direction='between', step = 6/60, inclusion=True )\n",
    "    if len(string_search(test_candidates, 'NAME', row['NAME']))==0:\n",
    "        if_exist.append(False)\n",
    "    else:\n",
    "        if_exist.append(True)"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 71,
   "outputs": [],
   "source": [
    "test_set_cer_not_found['if_exist']=if_exist"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 73,
   "outputs": [],
   "source": [
    "test_set_cer_not_found_exist = test_set_cer_not_found[test_set_cer_not_found['if_exist']==True]"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 74,
   "outputs": [
    {
     "data": {
      "text/plain": "                                                spectrum  \\\n6380   [[38.96247, 6.0], [88.11061, 84.0], [97.26196,...   \n7115   [[57.07032, 134.0], [57.09591, 8.0], [71.3424,...   \n9339   [[57.06935, 50.0], [60.04483, 169.0], [61.0291...   \n11816  [[41.03903, 16.0], [41.10571, 16.0], [54.77824...   \n\n                                       NAME  PRECURSORMZ PRECURSORTYPE  \\\n6380           Cer 41:1;2O|Cer 18:1;2O/23:0     618.6147    [M+H-H2O]+   \n7115         Cer 42:1;3O|Cer 18:1;2O/24:0;O     648.6295    [M+H-H2O]+   \n9339     HexCer 38:1;2O|HexCer 18:1;2O/20:0     738.6238    [M+H-H2O]+   \n11816  HexCer 42:1;3O|HexCer 18:1;2O/24:0;O     810.6823    [M+H-H2O]+   \n\n       RETENTIONTIME Comment  Num Peaks  \\\n6380        8.337891    6380         20   \n7115       11.322940    7115         53   \n9339        7.291962    9339         44   \n11816       7.437300   11816         83   \n\n                                                   peaks  if_exist  \n6380   38.96247\\t6.0\\n88.11061\\t84.0\\n97.26196\\t35.0\\...      True  \n7115   57.07032\\t134.0\\n57.09591\\t8.0\\n71.3424\\t26.0\\...      True  \n9339   57.06935\\t50.0\\n60.04483\\t169.0\\n61.0291\\t174....      True  \n11816  41.03903\\t16.0\\n41.10571\\t16.0\\n54.77824\\t17.0...      True  ",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>spectrum</th>\n      <th>NAME</th>\n      <th>PRECURSORMZ</th>\n      <th>PRECURSORTYPE</th>\n      <th>RETENTIONTIME</th>\n      <th>Comment</th>\n      <th>Num Peaks</th>\n      <th>peaks</th>\n      <th>if_exist</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>6380</th>\n      <td>[[38.96247, 6.0], [88.11061, 84.0], [97.26196,...</td>\n      <td>Cer 41:1;2O|Cer 18:1;2O/23:0</td>\n      <td>618.6147</td>\n      <td>[M+H-H2O]+</td>\n      <td>8.337891</td>\n      <td>6380</td>\n      <td>20</td>\n      <td>38.96247\\t6.0\\n88.11061\\t84.0\\n97.26196\\t35.0\\...</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>7115</th>\n      <td>[[57.07032, 134.0], [57.09591, 8.0], [71.3424,...</td>\n      <td>Cer 42:1;3O|Cer 18:1;2O/24:0;O</td>\n      <td>648.6295</td>\n      <td>[M+H-H2O]+</td>\n      <td>11.322940</td>\n      <td>7115</td>\n      <td>53</td>\n      <td>57.07032\\t134.0\\n57.09591\\t8.0\\n71.3424\\t26.0\\...</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>9339</th>\n      <td>[[57.06935, 50.0], [60.04483, 169.0], [61.0291...</td>\n      <td>HexCer 38:1;2O|HexCer 18:1;2O/20:0</td>\n      <td>738.6238</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.291962</td>\n      <td>9339</td>\n      <td>44</td>\n      <td>57.06935\\t50.0\\n60.04483\\t169.0\\n61.0291\\t174....</td>\n      <td>True</td>\n    </tr>\n    <tr>\n      <th>11816</th>\n      <td>[[41.03903, 16.0], [41.10571, 16.0], [54.77824...</td>\n      <td>HexCer 42:1;3O|HexCer 18:1;2O/24:0;O</td>\n      <td>810.6823</td>\n      <td>[M+H-H2O]+</td>\n      <td>7.437300</td>\n      <td>11816</td>\n      <td>83</td>\n      <td>41.03903\\t16.0\\n41.10571\\t16.0\\n54.77824\\t17.0...</td>\n      <td>True</td>\n    </tr>\n  </tbody>\n</table>\n</div>"
     },
     "execution_count": 74,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "test_set_cer_not_found_exist"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 76,
   "outputs": [],
   "source": [
    "library_compound = string_search(library, 'NAME','Cer 41:1;2O|Cer 18:1;2O/23:0')"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 80,
   "outputs": [
    {
     "data": {
      "text/plain": "                                              spectrum  \\\n342  [[38.8303, 5.0], [56.05007, 89.0], [57.06905, ...   \n343  [[67.05275, 198.0], [67.08744, 11.0], [85.1008...   \n\n                             NAME  PRECURSORMZ PRECURSORTYPE  RETENTIONTIME  \\\n342  Cer 41:1;2O|Cer 18:1;2O/23:0     636.6283        [M+H]+       8.328671   \n343  Cer 41:1;2O|Cer 18:1;2O/23:0     636.6301        [M+H]+       9.017148   \n\n    Comment  Num Peaks                                              peaks  \n342    6810         36  38.8303\\t5.0\\n56.05007\\t89.0\\n57.06905\\t136.0\\...  \n343    6812         60  67.05275\\t198.0\\n67.08744\\t11.0\\n85.10081\\t130...  ",
      "text/html": "<div>\n<style scoped>\n    .dataframe tbody tr th:only-of-type {\n        vertical-align: middle;\n    }\n\n    .dataframe tbody tr th {\n        vertical-align: top;\n    }\n\n    .dataframe thead th {\n        text-align: right;\n    }\n</style>\n<table border=\"1\" class=\"dataframe\">\n  <thead>\n    <tr style=\"text-align: right;\">\n      <th></th>\n      <th>spectrum</th>\n      <th>NAME</th>\n      <th>PRECURSORMZ</th>\n      <th>PRECURSORTYPE</th>\n      <th>RETENTIONTIME</th>\n      <th>Comment</th>\n      <th>Num Peaks</th>\n      <th>peaks</th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>342</th>\n      <td>[[38.8303, 5.0], [56.05007, 89.0], [57.06905, ...</td>\n      <td>Cer 41:1;2O|Cer 18:1;2O/23:0</td>\n      <td>636.6283</td>\n      <td>[M+H]+</td>\n      <td>8.328671</td>\n      <td>6810</td>\n      <td>36</td>\n      <td>38.8303\\t5.0\\n56.05007\\t89.0\\n57.06905\\t136.0\\...</td>\n    </tr>\n    <tr>\n      <th>343</th>\n      <td>[[67.05275, 198.0], [67.08744, 11.0], [85.1008...</td>\n      <td>Cer 41:1;2O|Cer 18:1;2O/23:0</td>\n      <td>636.6301</td>\n      <td>[M+H]+</td>\n      <td>9.017148</td>\n      <td>6812</td>\n      <td>60</td>\n      <td>67.05275\\t198.0\\n67.08744\\t11.0\\n85.10081\\t130...</td>\n    </tr>\n  </tbody>\n</table>\n</div>"
     },
     "execution_count": 80,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "library_compound"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 78,
   "outputs": [],
   "source": [
    "from toolsets.isf_finder import truncate_msms"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 79,
   "outputs": [
    {
     "data": {
      "text/plain": "0.47522469298086245"
     },
     "execution_count": 79,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "entropy_similarity_default(truncate_msms(library_compound.iloc[0]['peaks'],618.6147), test_set_cer_not_found_exist.iloc[0]['peaks'])"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 85,
   "outputs": [
    {
     "data": {
      "text/plain": "0.37187929280735244"
     },
     "execution_count": 85,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "row = test_set_cer_not_found_exist.iloc[1]\n",
    "library_compound = string_search(library, 'NAME',row['NAME'])\n",
    "library_compound = num_search(library_compound,'RETENTIONTIME',row['RETENTIONTIME'],direction='between', step = 6/60, inclusion=True)\n",
    "entropy_similarity_default(truncate_msms(library_compound.iloc[0]['peaks'],row['PRECURSORMZ']), row['peaks'])"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 90,
   "outputs": [
    {
     "data": {
      "text/plain": "0.2843592856568512"
     },
     "execution_count": 90,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "row = test_set_cer_not_found_exist.iloc[2]\n",
    "library_compound = string_search(library, 'NAME',row['NAME'])\n",
    "library_compound = num_search(library_compound,'RETENTIONTIME',row['RETENTIONTIME'],direction='between', step = 6/60, inclusion=True)\n",
    "entropy_similarity_default(truncate_msms(library_compound.iloc[0]['peaks'],row['PRECURSORMZ']), row['peaks'])"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 94,
   "outputs": [
    {
     "data": {
      "text/plain": "'57.06935\\t50.0\\n60.04483\\t169.0\\n61.0291\\t174.0\\n74.09487\\t129.0\\n99.17758\\t67.0\\n102.02009\\t29.0\\n102.12813\\t2717.0\\n102.34091\\t9.0\\n102.52699\\t72.0\\n103.13028\\t113.0\\n256.26028\\t141.0\\n264.26852\\t884.0\\n282.28299\\t18.0\\n308.29596\\t107.0\\n308.34488\\t7.0\\n417.33029\\t25.0\\n516.88776\\t28.0\\n539.52057\\t42.0\\n541.53558\\t65.0\\n558.5517\\t112.0\\n559.56244\\t105.0\\n559.62286\\t18.0\\n560.58716\\t23.0\\n575.01404\\t9.0\\n576.5462\\t131.0\\n576.74078\\t22.0\\n597.58374\\t80.0\\n597.68243\\t6.0\\n604.53406\\t49.0\\n615.52563\\t60.0\\n637.31079\\t81.0\\n678.05554\\t98.0\\n695.46936\\t47.0\\n695.50275\\t48.0\\n695.58447\\t5.0\\n695.76776\\t15.0\\n732.23535\\t16.0\\n733.8158\\t66.0\\n737.71039\\t17.0\\n738.54272\\t179.0\\n738.61609\\t308.0\\n738.70917\\t10.0\\n738.76111\\t6.0\\n738.86969\\t41.0'"
     },
     "execution_count": 94,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "row['peaks']"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "outputs": [],
   "source": [
    "entropy_similarity_default(truncate_msms(library_compound.iloc[0]['peaks'],row['PRECURSORMZ']), )"
   ],
   "metadata": {
    "collapsed": false,
    "pycharm": {
     "name": "#%%\n"
    }
   }
  },
  {
   "cell_type": "code",
   "execution_count": 92,
   "outputs": [
    {
     "data": {
      "text/plain": "array([[2.6303591e+01, 4.3678001e-04],\n       [3.8962799e+01, 5.5483001e-04],\n       [4.3054409e+01, 4.4504302e-03],\n       [4.3071739e+01, 4.2498001e-04],\n       [4.3270531e+01, 4.0136001e-04],\n       [4.4049198e+01, 1.0211190e-02],\n       [4.4063068e+01, 1.1096500e-03],\n       [4.7842232e+01, 5.9020000e-05],\n       [5.5017311e+01, 1.6408700e-03],\n       [5.5054401e+01, 1.2383280e-02],\n       [5.7033810e+01, 1.2442300e-02],\n       [5.7070370e+01, 2.9240601e-02],\n       [5.7119209e+01, 2.2428999e-04],\n       [5.7181690e+01, 3.5414999e-04],\n       [6.0044628e+01, 1.2477720e-02],\n       [6.0078991e+01, 5.0760002e-04],\n       [6.0119881e+01, 1.2985000e-04],\n       [6.1025841e+01, 2.3609000e-04],\n       [6.3504490e+01, 5.0760002e-04],\n       [6.5039917e+01, 2.7151101e-03],\n       [6.6650772e+01, 5.5483001e-04],\n       [6.7053688e+01, 1.3965130e-02],\n       [6.7092453e+01, 2.9512000e-04],\n       [6.8058037e+01, 7.6730998e-04],\n       [6.8080879e+01, 4.0136001e-04],\n       [6.9070190e+01, 7.7439798e-03],\n       [6.9107193e+01, 2.3609000e-04],\n       [6.9122658e+01, 2.0069000e-04],\n       [7.0490761e+01, 2.5971001e-04],\n       [7.1085197e+01, 7.6023201e-03],\n       [7.1108978e+01, 4.4857999e-04],\n       [7.1130371e+01, 1.5346000e-04],\n       [7.7036163e+01, 6.2566000e-04],\n       [7.9053688e+01, 4.4740299e-03],\n       [7.9092880e+01, 1.4166000e-04],\n       [8.0056831e+01, 1.5464301e-03],\n       [8.1070229e+01, 1.4449120e-02],\n       [8.1117859e+01, 1.5346000e-04],\n       [8.1459213e+01, 4.2498001e-04],\n       [8.2066078e+01, 6.8350001e-03],\n       [8.3047348e+01, 2.5026300e-03],\n       [8.3084671e+01, 4.5448700e-03],\n       [8.5002800e+01, 4.1317000e-04],\n       [8.5026253e+01, 3.7657400e-03],\n       [8.5058800e+01, 1.7707000e-04],\n       [8.5075821e+01, 7.0829999e-05],\n       [8.5100227e+01, 1.0270210e-02],\n       [8.5146957e+01, 1.6527000e-04],\n       [8.5705116e+01, 3.0692999e-04],\n       [8.6104797e+01, 1.5346000e-04],\n       [8.7403000e+01, 3.0692999e-04],\n       [9.1036987e+01, 1.5228200e-03],\n       [9.1054001e+01, 3.0928701e-03],\n       [9.3070839e+01, 1.4390100e-02],\n       [9.3133408e+01, 1.8887001e-04],\n       [9.5084663e+01, 9.7153904e-03],\n       [9.5123108e+01, 2.9512000e-04],\n       [9.6088226e+01, 5.0406698e-03],\n       [9.6138367e+01, 1.0624000e-04],\n       [9.7028862e+01, 2.7741401e-03],\n       [9.7064842e+01, 3.6949101e-03],\n       [9.7100937e+01, 6.1267102e-03],\n       [9.8104103e+01, 6.0086702e-03],\n       [9.8125809e+01, 6.3745998e-04],\n       [9.8982948e+01, 1.9596000e-03],\n       [9.9043922e+01, 1.6290700e-03],\n       [9.9081390e+01, 1.2749200e-03],\n       [9.9101242e+01, 1.8887001e-04],\n       [1.0126132e+02, 3.5414999e-04],\n       [1.0212808e+02, 7.4371003e-04],\n       [1.0218602e+02, 8.2639999e-05],\n       [1.0708514e+02, 1.0813230e-02],\n       [1.0713387e+02, 4.2498001e-04],\n       [1.0714832e+02, 4.8399999e-04],\n       [1.0843643e+02, 1.6527000e-04],\n       [1.0908427e+02, 7.5551000e-04],\n       [1.0910096e+02, 1.0187580e-02],\n       [1.0915021e+02, 2.1249001e-04],\n       [1.0917200e+02, 1.4166000e-04],\n       [1.0933187e+02, 2.4791001e-04],\n       [1.0938812e+02, 7.0829999e-05],\n       [1.0979371e+02, 5.9020000e-05],\n       [1.1010442e+02, 2.6560901e-03],\n       [1.1043327e+02, 5.6662998e-04],\n       [1.1107996e+02, 2.4790200e-03],\n       [1.1111566e+02, 5.4420298e-03],\n       [1.1116319e+02, 1.7707000e-04],\n       [1.1118427e+02, 1.0624000e-04],\n       [1.1208269e+02, 2.2783300e-03],\n       [1.1212192e+02, 1.4638000e-03],\n       [1.1217621e+02, 8.2639999e-05],\n       [1.1313033e+02, 1.9478000e-03],\n       [1.1316906e+02, 1.1805000e-04],\n       [1.1883023e+02, 1.7707000e-04],\n       [1.1908433e+02, 1.4992200e-03],\n       [1.1912640e+02, 8.2639999e-05],\n       [1.2008094e+02, 1.3339500e-03],\n       [1.2012593e+02, 5.9020000e-05],\n       [1.2110143e+02, 5.8906199e-03],\n       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     },
     "execution_count": 92,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "convert_string_to_nist(truncate_msms(library_compound.iloc[0]['peaks'],row['PRECURSORMZ']))"
   ],
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    "collapsed": false,
    "pycharm": {
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    }
   }
  }
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