R/assign_elemental_composition.R
assign_elemental_composition.Rd
Assigns an elemental composition class to each peak/mass, where possible, based which of: Carbon, Hydrogen, Oxygen, Nitrogen, Sulfur, and Phosporus are present in the peak/mass formula
assign_elemental_composition(ftmsObj)
an object of class 'peakData' or 'compoundData', typically a result of as.peakData
or mapPeaksToCompounds
.
an object of the same class as ftmsObj
with a column added in e_meta
giving the class information for each peak/compound, when possible