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

A chromatograph mass spectrometer comprising:

• a measurement unit including a chromatograph unit and a mass spectrometry unit capable of performing MS/MS analysis, and configured to collect chromatograph mass spectrometry data having three dimensions of time, a mass-to-charge ratio, and a signal intensity by repeatedly performing MS/MS analysis by data independent analysis in the mass spectrometry unit on a sample containing a compound separated by the chromatograph unit;
• a detector configured obtain MS/MS spectra based on chromatograph mass spectrometry data over a predetermined mass-to-charge ratio range for a target sample, estimate precursor ion peaks in each of the MS/MS spectra, select peaks based on a predetermined standard regarding a mass-to-charge ratio 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, and detect components corresponding to a compound and a partial structure of the compound based on the selected peaks;
• a memory;
• and
• at least one processor configured to
• narrow down components to be analyzed by performing, on the detected component, screening using a list of mass-to-charge ratios or chemical formulas for the compound and the partial structure of the compound as prior information on condition that the compound and the partial structure are included or not included in the list, wherein the list includes a mass-to-charge ratio range including a predetermined allowable width centered on a predetermined mass-to-charge ratio value;
• by using mass-to-charge ratio information corresponding to a narrowed-down component, estimate a composition or a chemical formula of the component;
• and
• display, on a screen of a display unit, a list of the estimated composition or the estimated chemical formula.

A non-transitory computer-readable storage medium storing a chromatograph mass spectrometry data processing program that, using a computer, processes chromatograph mass spectrometry data having three dimensions of time, a mass-to- charge ratio, and a signal intensity collected by repeatedly performing MS/MS analysis by data independent analysis on a sample containing a compound separated by a chromatograph, the program causing the computer to:

• obtain MS/MS spectra based on chromatograph mass spectrometry data over a predetermined mass-to-charge ratio range for a target sample, estimate precursor ion peaks in each of the MS/MS spectra, select peaks based on a predetermined standard regarding a mass-to-charge ratio 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, and detect components corresponding to a compound and a partial structure of the compound based on the selected peaks;
• narrow down components to be analyzed by performing, on the component detected by the component detection unit, screening using a list of mass-to-charge ratios or chemical formulas for the compound and the partial structure of the compound as prior information on condition that the compound and the partial structure are included or not included in the list, wherein the list includes a mass-to-charge ratio range including a predetermined allowable width centered on a predetermined mass-to-charge ratio value;
• by using mass-to-charge ratio information corresponding to a narrowed-down component estimate a composition or a chemical formula of the component;
• and
• display, on a screen of a display unit, a list of the estimated composition or the estimated chemical formula.