DOI: 10.18129/B9.bioc.RMassBank    

Workflow to process tandem MS files and build MassBank records

Bioconductor version: Release (3.6)

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 eawag.ch>

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 2.6.0
In Bioconductor since BioC 2.11 (R-2.15) (5.5 years)
License Artistic-2.0
Depends Rcpp
Imports XML, RCurl, rjson, S4Vectors, digest, rcdk, yaml, mzR, methods, Biobase, MSnbase
Suggests gplots, RMassBankData, xcms(>= 1.37.1), CAMERA, ontoCAT, RUnit, enviPat
SystemRequirements OpenBabel
Depends On Me
Imports Me
Suggests Me RMassBankData
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Source Package RMassBank_2.6.0.tar.gz
Windows Binary RMassBank_2.6.0.zip
Mac OS X 10.11 (El Capitan) RMassBank_2.6.0.tgz
Source Repository git clone https://git.bioconductor.org/packages/RMassBank
Package Short Url http://bioconductor.org/packages/RMassBank/
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