Title:
DATA ANALYSIS APPARATUS FOR CHROMATOGRAPHY MASS SPECTROMETRY
Document Type and Number:
WIPO Patent Application WO/2018/087824
Kind Code:
A1
Abstract:
A multivariable analysis calculation unit (43) forms matrices respectively with mass spectrum data repeatedly acquired by a mass spectrometer (3) and chromatogram data at a specific wavelength rλ1 in data acquired by a PDA detector (2). Further, a regression-coefficient matrix is obtained by executing a PLS computation using a two-dimensional matrix based on the mass spectrum data and a one-dimensional matrix based on the chromatogram data as an explaining variable and an explained variable, respectively. A regression coefficient is obtained for every m/z value, and an m/z value having a large regression coefficient indicates an m/z value where a chromatogram waveform and an extraction ion chromatogram (XIC) are similar to each other at a specific wavelength. Thus, an m/z value extraction unit (44) extracts a significant m/z value by comparing the regression coefficient with a threshold value, and an XIC creation unit (46) creates an XIC for the extracted m/z value. In this configuration, by specifying a wavelength λ1 which is specifically absorbed by a partial chemical structure that is the subject of interest of an operator, it becomes possible to obtain an XIC corresponding to a molecular species containing said partial chemical structure, without requiring the operator to perform waveform processing manually.
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Inventors:
YAMAGUCHI SHINICHI (JP)
Application Number:
PCT/JP2016/083173
Publication Date:
May 17, 2018
Filing Date:
November 09, 2016
Export Citation:
Assignee:
SHIMADZU CORP (JP)
International Classes:
G01N27/62; G01N30/72; G01N30/74; G01N30/78; G01N30/86
Foreign References:
| JP2014021083A | 2014-02-03 | |||
| JP2002181784A | 2002-06-26 | |||
| JP2004045350A | 2004-02-12 | |||
| JPS585651A | 1983-01-13 | |||
| JP2013195099A | 2013-09-30 | |||
| JP2004506216A | 2004-02-26 |
Other References:
See also references of EP 3540425A4
Attorney, Agent or Firm:
KYOTO INTERNATIONAL PATENT LAW OFFICE (JP)
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