Chromatograph mass spectrometry data processing method, chromatograph mass spectrometer, and chromatograph mass spectrometry data processing program

Abstract

One mode of a chromatograph mass spectrometer according to the present invention includes: a measurement unit () that includes a chromatograph unit (A) and a mass spectrometry unit (B) capable of performing MS/MS analysis, and collects chromatograph mass spectrometry data having three dimensions of time, m/z, and a signal intensity by repeatedly performing the MS/MS analysis by data independent analysis in the mass spectrometry unit on a sample containing a compound separated by the chromatograph unit; a component detection unit () that detects a compound and a component corresponding to a partial structure of the compound by obtaining MS/MS spectra of a bar graph presentation based on chromatograph mass spectrometry data over a predetermined m/z range for a target sample, estimating precursor ion peaks in each of the MS/MS spectra, and selecting peaks based on a predetermined standard regarding an m/z direction in each of the MS/MS spectra and a predetermined standard regarding a time direction for peaks that can be considered to be identical or an identical group on the MS/MS spectra; a narrowing unit () that narrows down components to be analyzed by performing screening using prior information on the detected component; and a composition estimation unit () that, by using m/z information corresponding to a narrowed down component, estimate a composition or a chemical formula of the component.