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