Skip to contents

All functions

addElements()
Combine chemical formulae
adductFormula()
Calculate a table of adduct (ionic) formulas
adductNames() adducts()
Retrieve names of supported adducts
calculateKm() calculateKmd() calculateRkmd() isRkmd()
Kendrick mass defects
calculateMass()
Calculate exact mass
containsElements()
Check if one formula is contained in another
convertMtime()
Convert migration times to effective mobility
correctRindex()
2-point correction of RIs
countElements()
Count elements in a chemical formula
formula2mz()
Calculate mass-to-charge ratio from a formula
indexRtime()
Convert retention times to retention indices
internalStandardMixNames()
Get names of internal standard mixes provided by the package
internalStandards()
Get definitions for internal standards
isotopicSubstitutionMatrix()
Definitions of isotopic substitutions
isotopologues()
Identfying isotopologue peaks in MS data
mass2mz()
Calculate mass-to-charge ratio
multiplyElements()
Multiply chemical formulas by a scalar
mz2mass()
Calculate neutral mass
pasteElements()
Create chemical formula from a named vector
standardizeFormula()
Standardize a chemical formula
subtractElements()
subtract two chemical formula