Abstract: A system and method to screen a plurality of molecules in datasets obtained from mass spectroscopy, including selecting and receiving at least one dataset of mass spectral data, and selecting customizable m/z mass tolerance peaks to assign initial compound assignments from at least one adduct ion hierarchy database for at least one compound having a parent molecule. Adduct ion hierarchy screening is applied to at least a portion of the dataset, wherein selected dataset features are tested to determine if they represent the most abundant expected adduct of the parent molecule class and if the expected adduct assignment hierarchy are present in the dataset.