Chromatography/mass spectrometry data processing device

A chromatography/mass spectrometry data processing method in which data including mass-to-charge ratios, time, and signal intensities are obtained by repeatedly executing mass analysis across a predetermined mass-to-charge ratio range after separating components in a sample with a chromatograph, the chromatography/mass spectrometry data method comprising:

• separating sample components with a chromatograph;
• ionizing the sample components and sorting ions according to mass-to-charge ratios with a mass spectrometer;
• a) using a plurality of intensity ratios, wherein each intensity ratio comprises:
• an intensity of a peak on a standard mass spectrum of a target compound which is an object of analysis, and
• an intensity of peaks having a same mass-to-charge ratio on a measured mass spectrum at various measurement time points near a retention time of said target compound,
• estimating, with a processor, shapes of chromatogram peaks due to said target compound from which an influence of overlap of impurity components has been eliminated, based on a minimum value of one of the plurality of intensity ratios;
• b) determining, with the processor, a correlation between the shapes of the obtained chromatogram peaks and peaks of said target compound on a measured mass chromatogram obtained at each mass-to-charge ratio;
• c) determining, with the processor, mass spectrum peaks originating solely from the target compound based on:
• an intensity ratio of multiple peaks on the standard mass spectrum of said target compound, and:
• an intensity ratio of multiple peaks having the same mass-to-charge ratio on the measured mass spectrum of the target compound at a specific measurement time point;
• d) using chromatogram peak correlation determination results and mass spectrum peak purity determination results, deriving, with the processor, a mass-to-charge ratio as a confirmation mass-to charge ratio and/or quantitation mass-to-charge ratio used for quantitating said target compound.

A chromatography/mass spectrometry data processing system which analyzes and processes data including mass-to-charge ratios, time, and signal intensities, and is configured to repeatedly execute mass analysis across a predetermined mass-to-charge ratio range after separating components in a sample with a chromatograph,

• wherein the chromatography/mass spectrometry data processing system comprises:
• a chromatograph configured to separate sample components;
• a mass spectrometer configured to ionize the sample components and sort ions according to mass-to-charge ratios;
• and
• a processor configured to:
• a) using a plurality of intensity ratios, wherein each intensity ratio comprises:
• an intensity of a peak on a standard mass spectrum of a target compound which is an object of analysis, and
• an intensity of peaks having a same mass-to-charge ratio on a measured mass spectrum at various measurement time points near a retention time of said target compound,
• estimate shapes of chromatogram peaks due to said target compound from which an influence of overlap of impurity components has been eliminated, based on a minimum value of one of the plurality of intensity ratios;
• b) determine a correlation between the shapes of the chromatogram peaks obtained by the processor and peaks of said target compound on a measured mass chromatogram obtained at each mass-to-charge ratio;
• c) determine mass spectrum peak purity by determining mass spectrum peaks originating solely from the target compound based on:
• an intensity ratio of multiple peaks on the standard mass spectrum of said target compound, and
• an intensity ratio of multiple peaks having the same mass-to-charge ratio on the measured mass spectrum of the target compound at a specific measurement time point;
• and
• d) using the correlation and the mass spectrum peak purity, derive a mass-to-charge ratio as a confirmation mass-to-charge ratio and/or quantitation mass-to-charge ratio used for quantitating said target compound.