Get the exact mass of the isotopologues from a chemical formula or reaction's isotope patterns with the highest abundances

Source: R/mda.R

Get the exact mass of the isotopologues from a chemical formula or reaction's isotope patterns with the highest abundances

getmass(data)

Arguments

data

a chemical formula or reaction e.g. 'Cl-H', 'C2H4'

Value

numerical vector

Examples

getmass('CH2')
#> [1] 14.01565