Method, system and program for processing mass spectrometry data

Abstract

In a mass spectrometer employing laser ionization to ionize a sample, a known sample is irradiated with laser light multiple times, and multiple sets of profile data are acquired each of which is a spectrum showing the relationship between the m/z values and intensities of ions generated from the known sample by one laser irradiation (Step S). Those sets of profile data are sorted into groups so that one or more sets of profile data are included in each group (Step S). For each group, a peak list is created which describes the m/z value and intensity of each peak originating from the known sample based on the one or more sets of profile data included in the group (Step S). A discriminant model for discriminating an unknown sample is created using the peak lists of the plurality of groups and information concerning the kind of the known sample as training data.