CHROMATOGRAPHY/MASS SPECTROMETRY DATA PROCESSING DEVICE

摘要

Using the intensity ratio of peaks on a standard mass spectrum of the target compound and peaks with the same m/z on the measured mass spectrum near the retention time of said compound, a scale factor waveform close to the chromatogram shape based on the target compound alone is computed, and m/z candidates for quantitation are extracted based on the correlation between the measured mass chromatogram of the target compound and the scale factor waveform. Furthermore, an intensity ratio is determined with reference to the m/z peaks showing the greatest scale factor on the measured mass spectrum at the measurement time point showing the greatest scale factor in the scale factor waveform, and m/z candidates for quantitation/confirmation are narrowed down based on whether they fall within an allowable range based on peak intensity ratio on the standard mass spectrum.

主权项

1. A chromatography/mass spectrometry data processing device which analyzes and processes data having, as dimensions, mass-to-charge ratio, time and signal intensity obtained by repeatedly executing mass analysis across a predetermined mass-to-charge ratio range after separating the components in a sample in the time direction with a chromatograph, the chromatography/mass spectrometry data processing device comprising:
a) a chromatogram peak shape estimation unit which, using the intensity ratio of the intensity of a peak on a standard mass spectrum of a target compound which is the object of analysis and the intensity of peaks having the same mass-to-charge ratio on the measured mass spectrum at various measurement time points near the retention time of said target compound, estimates the shape of chromatogram peaks due to said target compound from which the influence of overlap of impurity components has been eliminated; b) a chromatogram peak correlation determination unit which determines the correlation between the shape of the chromatogram peaks obtained by said chromatogram peak shape estimation unit and the peaks of said target compound on the measured mass chromatogram obtained at each mass-to-charge ratio; c) a mass spectrum peak purity determination unit which determines the mass spectrum peaks originating solely from the target compound based on the intensity ratio of multiple peaks on the standard mass spectrum of said target compound and the 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) a mass-to-charge ratio derivation unit which, using the determination results of said chromatogram peak correlation determination unit and the determination results of said mass spectrum peak purity determination unit, derives 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.