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)

Arguments

ftmsObj

an object of class 'peakData' or 'compoundData', typically a result of as.peakData or mapPeaksToCompounds.

Value

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

Author

Lisa Bramer