Files in sneumann/RMassBank

Workflow to process tandem MS files and build MassBank records

R/AggregateMethods.R R/Generics.R R/Isotopic_Annotation.R R/RmbSpectrum2Update.R R/RmbWorkspace.R R/RmbWorkspaceUpdate.R R/SpectraSetMethods.R R/SpectrumClasses.R R/SpectrumMethods.R R/alternateAnalyze.R R/buildRecord.R R/createMassBank.R R/deprofile.R R/fillback.R R/formulaCalculator.R R/getSplash.R R/leCsvAccess.R R/leMsMs.r R/leMsmsRaw.R R/mergeSpectra.R R/msmsRawExtensions.r R/msmsRead.R R/parseMassBank.R R/parseMbRecord.R R/readWriteMgfData.R R/settings_example.R R/tools.R R/validateMassBank.R R/webAccess.R R/zzz.R README.md inst/unitTests/runTests.R inst/unitTests/test_ElecNoise_FormulaCalc.R inst/unitTests/test_NOPEAKS.R inst/unitTests/test_mzR.R inst/validationTests/runit.MS2.test.R inst/validationTests/runit.MSn.test.slashes.R man/CTS.externalIdSubset.Rd man/CTS.externalIdTypes.Rd man/RmbDefaultSettings.Rd man/RmbSettings.Rd man/add.formula.Rd man/addMB.Rd man/addPeaks.Rd man/addPeaksManually.Rd man/addProperty.Rd man/aggregateSpectra.Rd man/analyzeMsMs.Rd man/annotator.default.Rd man/archiveResults.Rd man/checkIsotopes.Rd man/checkSpectra.Rd man/cleanElnoise.Rd man/combineMultiplicities.Rd man/createMolfile.Rd man/dbe.Rd man/deprofile.Rd man/dot-buildRecord.RmbSpectraSet.Rd man/dot-parseTitleString.Rd man/dot-updateObject.RmbSpectrum2.formulaSource.Rd man/exportMassbank.Rd man/fillback.Rd man/filterLowaccResults.Rd man/filterMultiplicity.Rd man/filterPeakSatellites.Rd man/filterPeaksMultiplicity.Rd man/findEIC.Rd man/findMass.Rd man/findMsMsHR.Rd man/findMsMsHR.direct.Rd man/findMsMsHR.ticms2.Rd man/findMsMsHRperxcms.Rd man/findMz.Rd man/findMz.formula.Rd man/findProgress.Rd man/flatten.Rd man/formulastring.to.list.Rd man/gatherData.Rd man/gatherDataBabel.Rd man/gatherDataUnknown.Rd man/gatherPubChem.Rd man/getAnalyticalInfo.Rd man/getCSID.Rd man/getCactus.Rd man/getCompTox.Rd man/getCtsKey.Rd man/getCtsRecord.Rd man/getData.Rd man/getMolecule.Rd man/getPcId.Rd man/is.valid.formula.Rd man/loadInfolists.Rd man/loadList.Rd man/makeMollist.Rd man/makePeaksCache.Rd man/makeRecalibration.Rd man/mbWorkflow.Rd man/mbWorkspace-class.Rd man/mergePeaks.df.Rd man/msmsRead.RAW.Rd man/msmsRead.Rd man/msmsWorkflow.Rd man/msmsWorkspace-class.Rd man/newMbWorkspace.Rd man/newMsmsWorkspace.Rd man/order.formula.Rd man/parseMassBank.Rd man/parseMbRecord.Rd man/peaksMatched.Rd man/peaksUnmatched.Rd man/plotMbWorkspaces.Rd man/plotRecalibration.Rd man/ppm.Rd man/problematicPeaks.Rd man/processProblematicPeaks.Rd man/progressBarHook.Rd man/reanalyzeFailpeaks.Rd man/recalibrate.Rd man/recalibrate.addMS1data.Rd man/selectPeaks.Rd man/selectSpectra.Rd man/setData.Rd man/smiles2mass.Rd man/spectraCount.Rd man/to.limits.rcdk.Rd man/toMassbank.Rd man/toRMB.Rd man/updateSettings.Rd man/validate.Rd tests/doRUnit.R vignettes/RMassBank.Rmd vignettes/RMassBankNonstandard.Rmd vignettes/RMassBankXCMS.Rmd