RMassBank

Workflow to process tandem MS files and build MassBank records

Bioconductor version: Release (2.12)

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>

To install this package, start R and enter:

    source("http://bioconductor.org/biocLite.R")
    biocLite("RMassBank")

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

    citation("RMassBank")

Documentation

PDF	R Script	RMassBank walkthrough
PDF		Reference Manual

Details

biocViews	Bioinformatics, MassSpectrometry, Metabolomics, Software
Version	1.2.1
In Bioconductor since	BioC 2.11 (R-2.16)
License	Artistic-2.0
Depends	rcdk, yaml, mzR, methods, rjson
Imports	XML, RCurl
Suggests	gplots, RMassBankData, xcms
System Requirements	OpenBabel
URL
Depends On Me
Imports Me
Suggests Me	RMassBankData

Package Downloads

Package Source	RMassBank_1.2.1.tar.gz
Windows Binary	RMassBank_1.2.1.zip (32- & 64-bit)
Mac OS X 10.6 (Snow Leopard)	RMassBank_1.2.1.tgz
Package Downloads Report	Download Stats

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