Man pages for michaelwitting/masstrixR
Annotation of MS based metabolomics data

alignSpectraFunction to align a spectra to a reference spectrum, e.g....
bin_SpectraFunction to bin spectra on common bins
bin_SpectrumFunction to bin a single spectrum (based on MSnbase)
calcAdductFormulaThis function generates the formula of a pseudomolecular ion...
calculateExactMassThis function calculates the exact mass from a given sum...
calculateKendrickMassCalculate the Kendrick Mass
calculateKendrickMassDefectCalculate Kendrick Mass Defect
calculateNominalKendrickMassCalculate nominal Kendrick Mass
calculateRefKendrickMassDefectCalculate referenced Kendrick Mass Defect
checkRmkdCheck if RMKD is negative integer
cleanSpectraThis function is used to clean MS2 spectra in different ways....
commonPeaksCalculate common peaks
containsFormulaThis function checks if one sum formula is contained in...
containsFragmentDifferenceThis function allows to search for a specific mass difference...
containsNeutralLossIonThis function allows to search for a fragment m/z in MS2...
containsProductIonThis function allows to search for a specific product ion in...
createDbCreation of SQLiteDB
createMs2DbThis function creates a MS2 library that can be used for MS2...
createResultsSetFunction that calculates scores for a query and a list of...
dot-bin_valuesbinning function (based on MSnbase)
dot-fix_breaksfunction to fix breaks (based on MSnbase)
dot-keggFunction to access the KEGG API
dotproductHelper function to calculate dot product between two...
filterIsotopePeaksThis function uses CAMERA to identify isotopes in a mz...
forwardDotProductCalculate forward Dotproduct
generateChemFormulaThis function generates a chemical formula from a named...
getAdductCalcThis function returns a list with adducts and the required...
getAdductNamesThis function returns a list with the names of the adducts...
getAllNegModeAdductsThis function returns a list with the names of the adducts...
getAllPosModeAdductsThis function returns a list with the names of the adducts...
getExternalDbIdsThis function uses the CTS Webservice from the Fiehnlab to...
getIsotopeAddListfunction to get the differences between monoisotope and...
getNeutralLossCalcThis function returns a list with typical neutral losses that...
ionFormulaSearchSearch by ion formula
isoPatternSimilarityCalculate similarity of isotope pattern
massShiftForwadDotProductMass shift modified Dotproduct (GNPS)
matchMassDiffChecking for mass diferences
match_mz_interChecking masses from different ion modes
match_mz_intraChecking masses from different ion modes
mzSearchPerforming m/z search
neutralFormulaSearchSearch by neutral formula
parseChemFormulaThis function parses a chemical formula into a named vector
predictIsoPatternPrediction of isotope pattern
prepareCompoundListPreparation of compound list
prepareIsoCompoundListThis function generates isotopically labeled version of a...
readAnnotatedMgfDataThis function allows to read mgf files which contain...
readGdaFileThis funtion parses a Genedata .gda file and returns three...
readMassBankFileFunction to read a single MassBank record Inspeired from...
readMassBankFolderFunction to read a single MassBank record Inspeired from...
reconstructIsoPatternReconstruct isotope pattern from gda files
reverseDotProductCalculate reverse Dotproduct
scoreIsoPatternFunction to score isotope pattern
searchByExactMassOnlineThis function performs a exact mass search in MoNA using an...
searchByFormulaOnlineThis function performs a formula search in MoNA using an httr...
searchByPrecursorFunction to find MS2 spectra in a MS2 library for spectral...
searchByPrecursorOnlineThis function reconstructs a Ms2 spectrum for all fragments...
standardizeChemFormulaThis function standardizes a supplied chemical formula...
validateCompoundListValidation of compound list
xRankXRank
michaelwitting/masstrixR documentation built on Aug. 11, 2019, 3:29 p.m.