CHROMATOGRAPH MASS-SPECTROMETRY-DATA PROCESSING METHOD AND PROCESSING DEVICE
Mass spectrum data obtained for each measurement time point with an LC unit (1) and MS unit (2) are stored in a mass spectrum data storage section (41). A compound-weight time-series data calculator (42) creates a compound spectrum matrix L based on standard mass spectra of various compounds stored...
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Zusammenfassung: | Mass spectrum data obtained for each measurement time point with an LC unit (1) and MS unit (2) are stored in a mass spectrum data storage section (41). A compound-weight time-series data calculator (42) creates a compound spectrum matrix L based on standard mass spectra of various compounds stored in a standard mass spectrum library (46). Then, the calculator determines, in the form of a linear regression model, the relationship of the matrix L, a measured vector Mt based on the data acquired at one measurement time point t, and a compound weight vector wt at the measurement time point t, and estimates the unknown weight vector wt by a minimum norm estimation in which a regularizer is introduced. A compound-weight time-series graph creator (43) creates a compound-weight time-series graph showing a temporal change in weight for each target compound, based on the compound weight vectors wt obtained at the measurement time points within a specified time range. A peak which appears on this graph is used for the quantitative determination of the compound or determination on the presence or absence of the compound. |
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