Construct molecular formulae based on element counts
assign_mf(ftmsObj, metacyc = FALSE)an object of class 'ftmsData', typically a result of as.peakData. e_meta must be present.
TRUE/FALSE, use MetaCyc style formulae? (FALSE by default)
an object of class 'ftmsData' with a column in e_meta giving the molecular formula.
Assigns molecular formulae for observed peaks, when possible. Formulae are assigned in a manner so they can be matched to databases (e.g. MetaCyc). If a Carbon 13 column is given, formulae are not assigned to peaks where C13 is present.