- matchms.filtering.add_parent_mass.add_parent_mass(spectrum_in: Spectrum, estimate_from_adduct: bool = True, overwrite_existing_entry: bool = False) Spectrum [source]¶
Add estimated parent mass to metadata (if not present yet).
Method to calculate the parent mass from given precursor m/z together with charge and/or adduct. Will take precursor m/z from “precursor_mz” as provided by running add_precursor_mz. For estimate_from_adduct=True this function will estimate the parent mass based on the mass and charge of known adducts. The table of known adduct properties can be found under
spectrum_in – Input spectrum.
estimate_from_adduct – When set to True, use adduct to estimate actual molecular mass (“parent mass”). Default is True. Switches back to charge-based estimate if adduct does not match a known adduct.
overwrite_existing_entry – Default is False. If set to True, a newly computed value will replace existing ones.