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Workflow to process tandem MS files and build MassBank records

Bioconductor version: Release (2.14)

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, Steffen Neumann, Erik Mueller, with contributions from Tobias Schulze

Maintainer: RMassBank at Eawag <massbank at>

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Citation (from within R, enter citation("RMassBank")):




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PDF R Script RMassBank non-standard usage
PDF R Script RMassBank using XCMS walkthrough
PDF R Script RMassBank walkthrough
PDF   Reference Manual


biocViews Bioinformatics, MassSpectrometry, Metabolomics, Software
Version 1.6.0
In Bioconductor since BioC 2.11 (R-2.15)
License Artistic-2.0
Depends Rcpp
Imports XML, RCurl, rjson, rcdk, yaml, mzR, methods
Suggests gplots, RMassBankData, xcms(>= 1.37.1), CAMERA, ontoCAT, RUnit
System Requirements OpenBabel
Depends On Me
Imports Me
Suggests Me RMassBankData

Package Archives

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Package Source RMassBank_1.6.0.tar.gz
Windows Binary (32- & 64-bit)
Mac OS X 10.6 (Snow Leopard) RMassBank_1.6.0.tgz
Mac OS X 10.9 (Mavericks) RMassBank_1.6.0.tgz
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