
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