Data processing method and data processing system
A data processing method includes a data preparing step of preparing actual data of a three dimensional chromatogram including a chromatogram and a spectrum acquired by chromatography analysis for a sample containing components, and spectral data for the components in the sample whose peaks overlap each other on the chromatogram a similarity calculating step of calculating, for each wavelength region, a similarity between wavelength regions corresponding to each other in the spectral data while comprehensively changing the wavelength regions a target range setting step of setting a target range by searching for a wavelength region having a similarity lower than an overall similarity between the spectral data based on a calculation result in the similarity calculating step and a peak separating step of creating chromatogram data for the components by performing, using the spectral data, matrix decomposition of the actual data in the target range.
1 . A data processing method for improving component quantification using liquid chromatography by improving peak separation, the method comprising:
performing with a computer processor a data preparing step of preparing actual data of a three-dimensional chromatogram formed by a chromatogram and a spectrum acquired by chromatography analysis for a sample containing a first and second component, and preparing a first spectral data for the first component and a second spectral data for the second component, wherein a first peak of the first component and a second peak of the second components overlap each other on the chromatogram of the actual data, and the first peak and the second peak form a non-separated part on the chromatogram of the actual data;
preparing, with the computer processor, actual data of a three-dimensional chromatogram formed by a chromatogram and a spectrum acquired by a chromatograph for a sample containing a first and second component, wherein the three-dimensional chromatogram includes a first peak of the first component and a second peak of the second component and the first peak and the second peak overlap with each other to form a non-separated portion;
preparing, with the computer processor, a first spectral data for the first component and a second spectral data for the second component in the spectrum;
specifying, with the computer processor a first spectral region and a second spectral region in the spectrum;
calculating, with the computer processor, a first similarity between the first spectral data and the second spectral data in the first spectral region;
calculating, with the computer processor, a second similarity between the first spectral data and the second spectral data in the second spectral region, the second similarity is lower than the first similarity;
estimating, with the computer processor, a first estimated shape of the first peak and a second estimated shape of the second peak by applying matrix decomposition to the non-separated portion of the actual data in the second spectral region;
quantifying, with the computer processor, the first and second components by calculating area of the first and second peaks based on the first and second estimated shapes as first and second quantitative values, and
displaying the first and second quantitative values on a display.
2 . The data processing method according to claim 1 , wherein
a waveform of the chromatogram of the actual data is approximated by fitting a peak model prepared in advance, and spectrum estimation data and chromatogram estimation data for the first and second components are created by using the peak model fitted to the chromatogram, and
the first and second spectral data used in the calculating of the first and second similarity is the spectrum estimation data created in the data preparing step.
3 . The data processing method according to claim 1 , wherein the matrix decomposition is non-negative matrix factorization.
4 . A data processing system for improving component quantification using liquid chromatography by improving peak separation, the system comprising:
a data storage part configured to store:
actual data of a three-dimensional chromatogram formed by a chromatogram and a spectrum acquired by chromatography analysis for a sample including a first and second components, wherein the three-dimensional chromatogram includes a first peak of the first component and a second peak of the second component and the first peak and a second peak overlap with each other to form a non-separated portion; and
a first spectral data of the first component and a second spectral data of the second component in the spectrum; and
a data processor configured to:
specify a first spectral region and a second spectral region in the spectrum;
calculate a first similarity between the first spectral data and the second spectral data in the first spectral region;
calculate a second similarity between the first spectral data and the second spectral data in the second spectral region, the second similarity is lower than the first similarity;
estimate a first estimated shape of the first peak and a second estimated shape of the second peak by applying matrix decomposition to the non-separated portion of the actual data in the second spectral region;
quantify the first and second components by calculating area of the first and second peaks based on the first and second estimated shapes as first and second quantitative values; and
display the first and second quantitative values on a display.
5 . The data processing system according to claim 4 , wherein
the data processor is configured to
approximate, before the similarity calculating step, a waveform of the chromatogram of the actual data by fitting a peak model prepared in advance, and create spectrum estimation data and chromatogram estimation data for the first and second components by using the peak model fitted to the chromatogram, and
use the spectrum estimation data as the first and second spectral data in the calculating of the first and second similarity and estimating of the first and second estimated shapes.
6 . The data processing system according to claim 4 , wherein the matrix decomposition is non-negative matrix factorization.