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CN-116029965-B - Data processing method, data processing system and storage medium

CN116029965BCN 116029965 BCN116029965 BCN 116029965BCN-116029965-B

Abstract

A data processing method includes a data preparing step of preparing respective chromatographic data and spectral data of a plurality of components, a parameter determining step of determining parameters including a ratio of concentrations of the plurality of components in the sample and a degree of separation of peaks of the plurality of components on the chromatogram, a data adjusting step of adjusting peak areas and peak positions of the respective chromatographic data of the plurality of components based on the parameters determined in the parameter determining step, and a matrix integrating step of calculating a matrix integrating of the respective chromatographic data of the plurality of components and of the respective chromatographic data of the plurality of components adjusted in the data adjusting step, and generating the simulated data of the three-dimensional chromatogram of the sample based on the calculation result.

Inventors

  • NISHIO KEN
  • David Giovanni Vekietti

Assignees

  • 株式会社岛津制作所

Dates

Publication Date
20260512
Application Date
20220726
Priority Date
20211025

Claims (5)

  1. 1. A data processing method of generating simulation data concerning three-dimensional chromatography of a sample containing a plurality of components, the data processing method comprising: A data preparing step of preparing the respective chromatographic data and spectral data of the plurality of components; A parameter determination step of determining a parameter including a mutual ratio of the concentrations of the plurality of components in the sample and a mutual separation degree of peaks of the plurality of components on a chromatogram, the parameter being input by a user; A data adjustment step of adjusting peak areas and peak positions of the respective chromatographic data of the plurality of components based on the parameters determined in the parameter determination step, and A matrix product step of calculating a matrix product of a spectral data group including the spectral data of each of the plurality of components and a chromatographic data group including the chromatographic data of each of the plurality of components adjusted in the data adjustment step, and generating simulation data on the three-dimensional chromatograph of the sample based on the calculation result.
  2. 2. The data processing method according to claim 1, wherein in the data adjustment step, predetermined noise is given to the respective chromatographic data and/or spectral data of the plurality of components.
  3. 3. A data processing system for generating simulated data for three-dimensional chromatography of a sample containing a plurality of components, the data processing system comprising: a data storage unit for storing the respective chromatographic data and spectral data of the plurality of components, and An arithmetic processing unit for performing arithmetic processing using the data stored in the data storage unit, The arithmetic processing unit is configured to execute: a parameter determination step of determining, based on information input by a user, a parameter including a mutual ratio of concentrations of the plurality of components in the sample and a mutual separation degree of peaks of the plurality of components on a chromatogram, the parameter being input by the user; A data adjustment step of adjusting peak areas and peak positions of the respective chromatographic data of the plurality of components based on the parameters determined in the parameter determination step, and A matrix product step of calculating a matrix product of a spectral data group including the spectral data of each of the plurality of components and a chromatographic data group including the chromatographic data of each of the plurality of components adjusted in the data adjustment step, and generating simulation data on the three-dimensional chromatograph of the sample based on the calculation result.
  4. 4. The data processing system according to claim 3, wherein the arithmetic processing unit is configured to apply predetermined noise to the respective chromatographic data and/or spectral data of the plurality of components in the data adjustment step.
  5. 5. A storage medium storing a computer program configured to cause a computer to function as the data processing system according to claim 3 or 4 by being introduced into the computer.

Description

Data processing method, data processing system and storage medium Technical Field The present invention relates to a data processing method, a data processing system, and a storage medium. Background In a liquid chromatograph using a multichannel detector such as a photodiode array (photo diode array, PDA) detector (hereinafter, referred to as LC-PDA (liquid chromatograph-photo diode array)), the absorbance spectrum of a sample eluted from an analytical column is continuously acquired, whereby three-dimensional chromatographic data having three dimensions of time, wavelength, and signal intensity (absorbance) can be obtained. In the case of quantifying a target component in a sample using a liquid chromatograph, a chromatograph is generally generated using a wavelength at which the absorbance of the target component is maximum, and the area value of the peak of the target component is obtained on the chromatograph to quantify the target component. However, impurities other than the target component may be contained in the sample, and the peaks of the impurities may overlap with the peaks of the target component on the chromatogram. In this case, since the peak area value of the target component or impurity cannot be obtained in a state where a plurality of peaks are overlapped, a quantitative result cannot be obtained, and therefore, it is necessary to separate a plurality of components having overlapped peaks on the chromatogram from each other. As a method for separating peaks of a plurality of components overlapping each other, there is a method in which model functions (peak models) such as an exponential modified gaussian (Exponential Modified Gaussian, EMG) function are applied to waveforms of actual chromatograms, and chromatograms of the respective components are estimated (see patent document 1). [ Prior Art literature ] [ Patent literature ] [ Patent document 1] International publication No. 2016/035167 Disclosure of Invention [ Problem to be solved by the invention ] In the above-described peak separation method using a model function, when impurities having a concentration of several percent to several thousandths relative to the concentration of the main component are mixed in the sample, and peaks of these components overlap with each other, the peak area value of the low concentration component (impurities) is buried in an error between an actual component peak of the low concentration component and the model function simulating the same, and thus the shape or size of the correct peak of the low concentration component cannot be accurately estimated. However, it is required to analyze a sample containing a plurality of components under analysis conditions in which each component peak is separated from other components with a desired degree of separation. However, as described above, when peaks of a plurality of components having very large concentration differences overlap with each other, in the peak separation method using a model function, it is difficult to verify whether or not the degree of separation of each component peak in analysis data obtained by actually performing analysis is a desired degree of separation, because the shape or size of the peak of a low concentration component cannot be accurately estimated. The present inventors have found that if it is possible to accurately obtain what kind of three-dimensional chromatographic data is obtained in advance from the respective concentrations of a plurality of components contained in a sample and the degree of separation of peaks of these components, it is possible to verify whether or not the analytical data actually obtained is data having a desired degree of separation. Therefore, an object of the present invention is to obtain simulation data on three-dimensional chromatography of a sample containing a plurality of components at a desired concentration with a desired degree of separation. [ Means of solving the problems ] A data processing method of the present invention generates simulation data on three-dimensional chromatography of a sample containing a plurality of components, the data processing method including a data preparing step of preparing respective chromatographic data and spectral data of the plurality of components, a parameter determining step of determining parameters including a ratio of concentrations of the plurality of components in the sample and a degree of separation of peaks of the plurality of components on the chromatogram, a data adjusting step of adjusting peak areas and peak positions of the respective chromatographic data of the plurality of components based on the parameters determined in the parameter determining step, and a matrix product step of calculating a matrix product of a spectral data set containing the respective spectral data of the plurality of components and a chromatographic data set containing the respective chromatographic data of the plurality of components adjusted in the d