Analysis data processing method and device

Abstract

Data collected for multiple samples collected by LC / MS, GC / MS, etc. is converted into a two-dimensional table form with no information loss and light load, enabling accurate comparative analysis. When acquiring LC / MS measurement data of multiple samples and creating extracted ion chromatograms (XIC) (S1, S2), perform time axis adjustment to correct retention time deviation (S3), and then perform time axis adjustment A process of correcting missing data generated at the beginning and end of the data (S5). Specifically, the data of all samples is deleted for the holding time range in which data is missing, so that the beginning and end of the data are consistent. After that, make a one-dimensional table obtained by arranging signal strength values ​​for each XIC, and then connect the one-dimensional tables of a plurality of XICs of one sample in the order of m / z to make a long one-dimensional table (S6), by A two-dimensional table is created by arranging the one-dimensional table of a plurality of samples in other dimensional directions (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...

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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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