calcIons: calcIons
In mjhelf/MassTools: R package for mass and molecular formula calculations

Calculate charge-to-mass ratios for charge states of ions

1 2	calcIons(MF, charges = c(1), carrier = "H", monoisotopic = T, mf_column = "formula", adduct = NULL)

`MF`	character vector with molecular formulas (MFs)
`charges`	vector of positive or negative integers indicating the charge states to calculate
`carrier`	charge carrier - Molecular formula will be added to or removed from MFs for each charge
`monoisotopic`	if true, will calculate the monoisotopic mass m/z values, will calculate m/z of the most abundant isotope peak otherwise (preferrable e.g. for large organic molecules)
`mf_column`	name of column in result data.frame that will contain the molecular formulas
`adduct`	an adduct, e.g. "Na" or "Cl". If the charge is positive, each adduct replaces one charge carrier.