US 11,988,653 B2
Chromatograph mass spectrometer
Hiroaki Kozawa, Kyoto (JP); Yuichiro Fujita, Kyoto (JP); Yasushi Ishihama, Kyoto (JP); and Kazuyoshi Yoshii, Kyoto (JP)
Assigned to SHIMADZU CORPORATION, Kyoto (JP); and KYOTO UNIVERSITY, Kyoto (JP)
Filed by SHIMADZU CORPORATION, Kyoto (JP); and KYOTO UNIVERSITY, Kyoto (JP)
Filed on Oct. 15, 2021, as Appl. No. 17/502,123.
Claims priority of application No. 2021-009135 (JP), filed on Jan. 22, 2021.
Prior Publication US 2022/0236238 A1, Jul. 28, 2022
Int. Cl. G01N 30/72 (2006.01); G01N 30/02 (2006.01); G01N 30/86 (2006.01)
CPC G01N 30/7266 (2013.01) [G01N 30/86 (2013.01); G01N 2030/027 (2013.01)] 12 Claims
OG exemplary drawing
 
1. A chromatograph mass spectrometer in which a chromatograph configured to temporally separate a sample into components is combined with a mass spectrometer having a function of an MSn analysis (where n is an integer equal to or greater than 2) in which each component in the sample separated by the chromatograph is subjected to selection and fragmentation of an ion at least one time, and ions resulting from the fragmentation are subjected to mass spectrometry, the chromatograph mass spectrometer comprising:
an MSm-1 analysis executer configured to make the mass spectrometer perform an MSm-1 analysis (where m is an integer from 2 to n, inclusive) to acquire three-dimensional data showing an intensity for each of N m/z values (where N is a natural number) and each of M retention times (where M is a natural number);
a data matrix creator configured to create, based on the three-dimensional data, a data matrix X in which intensity data are arranged in N rows and M columns or M rows and N columns, where the N rows or N columns of intensity data differ from each other in a value of the m/z while the M columns or M rows of data differ from each other in a value of the retention time;
a matrix factorization executer configured to determine a spectrum matrix S and a profile matrix P by a technique of matrix factorization based on the data matrix X so that the data matrix X is approximated by a product SP in which the spectrum matrix S has N rows and K columns (where K is a natural number) while the profile matrix P has K rows and M columns, or by the product PS in which the spectrum matrix S has K rows and N columns while the profile matrix P has M rows and K columns;
an m/z detector configured to detect the m/z of a precursor ion originating from a component contained in the sample, from values of matrix elements in each column or each row of the spectrum matrix S;
a retention time detector configured to detect the retention time of a component contained in the sample, from values of matrix elements in each row or each column of the profile matrix P;
an MSm analysis execution condition determiner configured to determine, based on the m/z and the retention time, an execution condition of an MSm analysis including selection and fragmentation of a precursor ion of a component contained in the sample; and
an MSm analysis executer configured to make the mass spectrometer execute an MSm analysis based on the execution condition.