Abstract: A chromatograph including: a column 13 configured to separate a compound contained in a sample; a detection unit 2 configured to measure a predetermined physical quantity of the compound flowing out of the column; a measurement condition storage unit 411 in which one or a plurality of measurement conditions are stored; a measurement control unit 423 configured to set an operation of measuring each of a plurality of samples using any one of the measurement conditions stored in the measurement condition storage unit a plurality of times for each sample and execute all measurement operations set for the plurality of samples in random order; and a measurement data processing unit 424 configured to associate measurement data acquired by the detection unit with a sample to be measured for each measurement.

Abstract: The present invention provides a method and an apparatus for analyzing mass analysis data for easily deducing the structure of an unknown substance, based on data obtained by an MSn analysis. First, the structural formula of a precursor ion of the unknown substance is deduced based on the mass-to-charge ratio of the precursor ion (Step S12), and candidate structures which have the same compositional formula as the compositional formula deduced in Step S12, by combining the structure of the known substance and known structural change patterns (Step S14). Next, fragment ion peaks expected to appear from the candidate structures are deduced (Step S15), and based on the expected fragment ion peaks, the candidate structures are ranked in the order of probability (Step S16). Then, by comparing a mass spectrum of the known substance and that of the unknown substance, a common fragment ion peak is searched. (Step S19).

Abstract: In a mass analysis of a sample, candidate compositions Y of a fragment ion produced by a dissociating operation are deduced from the mass of that fragment ion (Steps S6 to S9). If the number of the candidates Y is larger than a predetermined value (“No” in Step S10), the repetition counter of the dissociating operation is increased by one and the mass analysis of the fragment ion is performed again. If the number of the candidates is equal to or smaller than the predetermined value, the difference between the masses of the fragment ions before and after each mass-analyzing stage is calculated (Step S11). From this mass difference, the candidates Z of the desorption ion at each stage is deduced (Step S12). These candidates Z and Y are used to narrow down the candidate composition formulae X deduced from the mass of the precursor ion (Step S13). If the number of the candidates has decreased to one or become equal to or smaller than a predetermined value, the result is displayed (Steps S14 and S15).

Abstract: The present invention provides a method and an apparatus for analyzing mass analysis data for selecting a component similar to a target component quickly and accurately, based on MSn analysis for each unknown component in the sample. First, MSn analysis is performed for each of the components in the mixed sample, and based on the obtained spectral data (measured data) and the spectral data of the target component (reference data), predetermined parameters are extracted (Step S11 to S13). Next, by multivariable analysis of the parameters, the similarity between the target component and each of the components in the mixed sample is evaluated (Step S14). Finally, based on the similarity value, components similar to the target component are selected (Step S16).

Abstract: In a mass analysis of a sample, candidate compositions Y of a fragment ion produced by a dissociating operation are deduced from the mass of that fragment ion (Steps S6 to S9). If the number of the candidates Y is larger than a predetermined value (“No” in Step S10), the repetition counter of the dissociating operation is increased by one and the mass analysis of the fragment ion is performed again. If the number of the candidates is equal to or smaller than the predetermined value, the difference between the masses of the fragment ions before and after each mass-analyzing stage is calculated (Step S11). From this mass difference, the candidates Z of the desorption ion at each stage is deduced (Step S12). These candidates Z and Y are used to narrow down the candidate composition formulae X deduced from the mass of the precursor ion (Step S13). If the number of the candidates has decreased to one or become equal to or smaller than a predetermined value, the result is displayed (Steps S14 and S15).

Abstract: The present invention provides a method and an apparatus for analyzing mass analysis data for selecting a component similar to a target component quickly and accurately, based on MSn analysis for each unknown component in the sample. First, MSn analysis is performed for each of the components in the mixed sample, and based on the obtained spectral data (measured data) and the spectral data of the target component (reference data), predetermined parameters are extracted (Step S11 to S13). Next, by multivariable analysis of the parameters, the similarity between the target component and each of the components in the mixed sample is evaluated (Step S14). Finally, based on the similarity value, components similar to the target component are selected (Step S16).

Abstract: The present invention provides a method and an apparatus for analyzing mass analysis data for easily deducing the structure of an unknown substance, based on data obtained by an MSn analysis. First, the structural formula of a precursor ion of the unknown substance is deduced based on the mass-to-charge ratio of the precursor ion (Step S12), and candidate structures which have the same compositional formula as the compositional formula deduced in Step S12, by combining the structure of the known substance and known structural change patterns (Step S14). Next, fragment ion peaks expected to appear from the candidate structures are deduced (Step S15), and based on the expected fragment ion peaks, the candidate structures are ranked in the order of probability (Step S16). Then, by comparing a mass spectrum of the known substance and that of the unknown substance, a common fragment ion peak is searched. (Step S19).