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DESCRIPTION
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DESCRIPTION
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Package: RMassBank
Type: Package
Title: Workflow to process tandem MS files and build MassBank records
Version: 2.99.2
Authors@R: c(
person(given = "RMassBank at Eawag", email = "[email protected]",
role=c("cre")),
person(given = "Michael A.", family = "Stravs", email =
"[email protected]", role=c("aut")), person(given = "Emma L.",
family = "Schymanski", email = "[email protected]", role=c("aut")),
person(given = "Steffen", family = "Neumann", role = "aut", email =
"[email protected]"), person(given = "Erik", family = "Muller", role =
"aut", email = "[email protected]"), person(given =
"Tobias", family = "Schulze", role = "ctb", email =
"[email protected]"), person(given =
"Hendrik", family = "Treutler", role = "ctb", email =
"[email protected]") )
Author: Michael Stravs, Emma Schymanski, Steffen Neumann, Erik Mueller, with
contributions from Tobias Schulze
Maintainer: RMassBank at Eawag <[email protected]>
Description: 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.
License: Artistic-2.0
SystemRequirements: OpenBabel
biocViews: ImmunoOncology, Bioinformatics, MassSpectrometry, Metabolomics, Software
Depends:
Rcpp
Encoding: UTF-8
Imports:
XML,RCurl,rjson,S4Vectors,digest,
rcdk,yaml,mzR,methods,Biobase,MSnbase,httr,
enviPat
Suggests:
gplots,RMassBankData,
xcms (>= 1.37.1),
CAMERA,
RUnit
Collate:
'alternateAnalyze.R'
'formulaCalculator.R'
'getSplash.R'
'leCsvAccess.R'
'settings_example.R'
'webAccess.R'
'deprofile.R'
'parseMassBank.R'
'Generics.R'
'SpectrumClasses.R'
'SpectrumMethods.R'
'RmbSpectrum2Update.R'
'readWriteMgfData.R'
'RmbWorkspace.R'
'RmbWorkspaceUpdate.R'
'SpectraSetMethods.R'
'AggregateMethods.R'
'leMsMs.r'
'leMsmsRaw.R'
'buildRecord.R'
'createMassBank.R'
'msmsRawExtensions.r'
'validateMassBank.R'
'tools.R'
'msmsRead.R'
'mergeSpectra.R'
'Isotopic_Annotation.R'
'fillback.R'
'parseMbRecord.R'
'zzz.R'
RoxygenNote: 6.1.1