Workflow to process tandem MS files and build MassBank records

Bioconductor version: Release (2.11)

Workflow to process tandem MS files and build MassBank records. Functions include automated extraction of tandem MS spectra, formula assignment to tandem MS fragments, recalibration of tandem MS spectra with assigned fragments, spectrum cleanup, automated retrieval of compound information from Internet databases, and export to MassBank records.

Author: Michael Stravs, Emma Schymanski

Maintainer: Michael Stravs, Emma Schymanski <massbank at eawag.ch>

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To cite this package in a publication, start R and enter:



PDF R Script RMassBank walkthrough
PDF   Reference Manual


biocViews Bioinformatics, MassSpectrometry, Metabolomics, Software
Version 1.0.0
In Bioconductor since BioC 2.11 (R-2.15)
License Artistic-2.0
Depends rcdk,yaml,mzR,methods
Imports XML,RCurl
Suggests gplots,RMassBankData,xcms
System Requirements OpenBabel
Depends On Me
Imports Me
Suggests Me RMassBankData

Package Downloads

Package Source RMassBank_1.0.0.tar.gz
Windows Binary RMassBank_1.0.0.zip (32- & 64-bit)
MacOS 10.5 (Leopard) RMassBank_1.0.0.tgz
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