matchms.filtering.add_parent_mass module

matchms.filtering.add_parent_mass.add_parent_mass(spectrum_in: Spectrum, estimate_from_adduct: bool = True, overwrite_existing_entry: bool = False) → Spectrum

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 matchms/data/known_adducts_table.csv.

Parameters:

• 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.