To install this package, start R and enter:

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

In most cases, you don't need to download the package archive at all.

RMassBank

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 eawag.ch>

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

Installation

To install this package, start R and enter:

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

Documentation

To view documentation for the version of this package installed in your system, start R and enter:

browseVignettes("RMassBank")

 

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

Details

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
URL
Depends On Me
Imports Me
Suggests Me RMassBankData

Package Archives

Follow Installation instructions to use this package in your R session.

Package Source RMassBank_1.6.0.tar.gz
Windows Binary RMassBank_1.6.0.zip (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
Browse/checkout source (username/password: readonly)
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