addElements | Combine chemical formulae |
adductNames | Retrieve names of supported adducts |
adducts | Retrieve names of supported adducts |
containsElements | Check if one formula is contained in another |
correctRindex | 2-point correction of RIs |
countElements | Count elements in a chemical 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 |
mz2mass | Calculate neutral mass |
pasteElements | Create chemical formula from a named vector |
standardizeFormula | Standardize a chemical formula |
subtractElements | subtract two chemical formula |