addElements | Combine chemical formulae |
adductFormula | Calculate a table of adduct (ionic) formulas |
adductNames | Retrieve names of supported adducts |
calculateKendrickMass | 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 |
fit_lm | Linear model-based normalization of abundance matrices |
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 |
mclosest | Extract closest values in a pairwise manner between two... |
multiplyElements | Multiply chemical formulas by a scalar |
mz2mass | Calculate neutral mass |
pasteElements | Create chemical formula from a named vector |
quality_assessment | Basic quality assessment functions for metabolomics |
standardizeFormula | Standardize a chemical formula |
subtractElements | subtract two chemical formula |
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