powerHaDeX (version 1.0)

get_undeuterated_mass: Mass of an undeuterated peptide

Description

This function gets mass of an undeuterated peptide based on its spectrum.

Usage

get_undeuterated_mass(theoretical_spectra)

Arguments

theoretical_spectra

a data table or a list of data tables of theoretical spectra created by the function simulate_theoretical_spectra.

Value

`data.table` of calculated mass value for the first peak (the smallest one) as it is usually the peak corresponding to the monoisotopic mass.

Details

For the calculations the formula below is used $$undeuterate{d}_{m}ass=charge\ast Mz-p_m$$ where Mz is mass-to-charge ratio for the peaks from the provided theoretical spectrum and p_m is the mass of proton equal to 1.007276.