Analysis data processing method and device

Abstract

This invention enables accurate comparative analysis by converting, with a low load and without omitting information, data of multiple samples collected by LC/MS, GC/MS, etc., into a two-dimensional table format. Once LC/MS measurement data of multiple samples is acquired and extracted ion chromatograms (XICs) are prepared (S1, S2), time axis adjustment is performed to correct the retention time shift (S3), and thereafter, processing is performed to correct the data omissions occurring in the beginning and end portions of the data due to the time axis adjustment (S5). Specifically, in the retention time range in which there are data omissions, the data of all the samples is deleted, and the beginnings and ends of the data are aligned. Thereafter, one-dimensional tables for each XIC are created comprising a list of signal intensity values, and a long one-dimensional table is created by joining the one-dimensional tables of the XICs of one sample in m/z order (S6), and a two-dimensional table is created by lining up the one-dimensional tables of the multiple samples in another dimensional direction (S7).

Description

technical field [0001] The present invention relates to a data processing method and device for processing data collected by a generalized chromatographic analysis device. The chromatographic analysis device separates sample components such as liquid chromatography, gas chromatography, and capillary electrophoresis in the time direction, especially It relates to a data processing method and device suitable for processing data collected by an analysis device combining the following two methods, that is, a method for separating components in a sample in a one-dimensional direction with time as the separation factor, and Mass analysis, infrared spectrometry, ultraviolet-visible spectrometry, etc. are detection methods that obtain the signal intensity separated in more than one dimension for the separation elements other than the passage time of the sample. Background technique [0002] Analysis by LC / MS, GC / MS, CE / MS, etc., which combine component separation methods such as liq...

AI Technical Summary

Problems solved by technology

[0007] However, all the information in the direction of mass-to-charge ratio is lost in TIC. Although information on one mass-to-charge ratio is preserved in XIC, all information on other mass-to-charge ratios is lost. It can be said that all the one-dimensional information in the direction of mass-to-charge ratio is essentially are missing

In this way, in the case of missing information in one of the dimensional directions of two-dimensional data, there is a problem that if the missing information includes important information that is characterized by the difference between multiple samples, even if the Multivariate analysis cannot obtain appropriate results for evaluating the similarity and difference of multiple samples, and cannot accurately compare samples

If the multivariate analysis processing etc. is carried out in the state where such missing data occurs, it may be misidentified that there is a difference between the samples at the beginning and end of the data.

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