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User Documentation for MassBank

Conversion

In this section we collect pointers to existing software implementations that read / write / process MassBank records.

MassBank and Bruker *.library conversion

This command line converter https://github.com/MassBank/MassBank2NIST has been developed (despite its name) to convert bi-directional between MassBank records and the NIST-like Bruker *.library format.

MassBank to NIST MSP conversion

The computational mass spectrometry team has a Windows GUI converter to create *.msp files from MassBank records: http://prime.psc.riken.jp/compms/others/main.html#Massbank2msp Afterwards you can use LIB2Nist to create to the (binary) NIST library format is used by different programs.

MassBank to NIST/RIKEN MSP conversion

With the MassBank-web software we provide a cli tool RecordExporter. This software can convert MassBank records to different msp formats. The tool processes an arbitrary number of files specified on command line either directly or found recursively in the specified directories. All records are written in one single msp in the format specified by the format option.

Usage:

RecordExporter [OPTIONS] <FILE|DIR> [<FILE|DIR> ...]
 -f,--format <arg>    output format; possible values: RIKEN_MSP, NIST_MSP;
                      default is RIKEN_MSP
 -o,--outfile <arg>   name of output file