Invention Grant
- Patent Title: Data analyzer for chromatograph mass spectrometry
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Application No.: US16347483Application Date: 2016-11-09
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Publication No.: US11215589B2Publication Date: 2022-01-04
- Inventor: Shinichi Yamaguchi
- Applicant: SHIMADZU CORPORATION
- Applicant Address: JP Kyoto
- Assignee: SHIMADZU CORPORATION
- Current Assignee: SHIMADZU CORPORATION
- Current Assignee Address: JP Kyoto
- Agency: Sughrue Mion, PLLC
- International Application: PCT/JP2016/083173 WO 20161109
- International Announcement: WO2018/087824 WO 20180517
- Main IPC: G01N30/72
- IPC: G01N30/72 ; G01N27/622 ; G01N27/64 ; G01N27/62 ; G01N30/86 ; G01N30/74 ; G01N30/78 ; G06F17/11

Abstract:
A multivariate analysis operation unit (43) represents each of chromatogram data at a specific wavelength λ1 in data acquired by a PDA detector (2) and mass spectrum data repeatedly obtained by a mass spectrometer (3) in the form of a matrix, and then calculates a regression coefficient matrix by performing a PLS operation with a two-dimensional matrix based on the mass spectrum data as an explanatory variable and a one-dimensional matrix based on the chromatogram data as an explained variable. A regression coefficient is obtained with respect to each m/z value, and an m/z value having a high regression coefficient indicates an m/z value of which the chromatogram wavelength at a specific wavelength is similar to an extracted ion chromatogram (XIC). Accordingly, an m/z-value extracting unit (44) compares the regression coefficient with a threshold and extracts a significant m/z value, and an XIC creating unit (46) creates an XIC of the extracted m/z value. By specifying the wavelength λ1 that an operator's target partial chemical structure specifically absorbs, an XIC corresponding to a molecular species containing the partial chemical structure can be obtained without waveform processing manually performed by the operator.
Public/Granted literature
- US20190277817A1 DATA ANALYZER FOR CHROMATOGRAPH MASS SPECTROMETRY Public/Granted day:2019-09-12
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