MASS ANALYTICAL DATA ANALYZING METHOD AND MASS ANALYTICAL DATA ANALYZING APPARATUS

摘要

This invention provides a method and apparatus for analyzing a mass spectrum, in which a target compound-derived polyvalent ion peak appears, to calculate the mass of the target compound. Each peak on the mass spectrum is first analyzed to detect isotope clusters, and the valence and representative points (m/z values) for each isotope cluster are determined (S1 to S3). In the ionization, the range of m/z values of components added to or eliminated from the compound is limited. Accordingly, isotope clusters derived from an identical compound is estimated by taking advantage of this fact, and candidates for the m/z value of the addition/elimination component are estimated from the combination (S5). Among the plurality of the candidates, clearly abnormal candidates are excluded using a plurality of conditions such as the level of dispersion of m/z value and the similarity of relative intensity of the representative point for each isotope cluster (S6 to S9). Finally, candidates having the lowest level of dispersion of the m/z value or the highest level of similarity of the relative intensity of the representative points are selected, and the m/z value of the addition/elimination component is determined followed by calculation of the mass of the compound (S10 to S16).