High-resolution mass spectrum data processing method

Abstract

The invention discloses a novel method for processing high-resolution mass spectrum data, which belongs to the field of analytical chemistry. The method comprises the following steps: rapidly reading an XML file of original mass spectrum data, automatically deducting backgrounds from data chromatogram direction in a segmented mode, and preliminarily obtaining the mass spectral characteristics of the original data according to two parameters customized by user, wherein two parameters can be mass spectrum response threshold value and total characteristic peak number. On this basis, the data can be divided according to fixed size of a window from two directions of mass spectrum and chromatogram, distance between every two of mass spectral characteristics in a matched sample and a reference sample in the window is calculated, a shortest path in distance matrix can be obtained by employing a linear programmed optimization method, an optimal coupling relation table of the characteristic peaks is constructed, and drift of the samples can be corrected. Based on a high-resolution mass spectrum data peak fusion method, association relation between characteristics in same metabolism micromolecule and a coupling peak table of multiple samples can be obtained, so that identification of a metabonomics marker and discovery can be realized. The method is suitable for analyzing high-resolution mass spectrum data with low signal to noise ratio and complex background.

Description

technical field [0001] The invention relates to a processing method for high-resolution mass spectrum data, belonging to the field of analytical chemistry. Specifically, it is to realize simultaneous retention time and m / z drift correction among multiple high-resolution mass spectrometry data, and to integrate mass spectrometry peak table features to obtain a "one-to-one" peak table, that is, a small molecule compound corresponds to a unique mass spectrometry feature , to improve the ability of data to be used for classification modeling and practical applications, such as biomarker discovery and structure identification. Background technique [0002] High-resolution mass spectrometry has been widely used, such as LTQ-Orbitrap and FT-MS, etc., mainly due to its more accurate and higher-resolution mass spectrometry, which provides information on the molecular formula or even the substructure or the entire structure of the target compound , improve the accuracy of identificat...

AI Technical Summary

Problems solved by technology

[0008] In order to solve the problem of simultaneous retention time and m / z correction of complex high-resolution mass spectrometry data among multiple samples, the present invention realizes the preliminary identification of mass spectrometry features through two user-defined parameters, that is, the mass spectrometry response threshold or the total peak number. Automated background subtraction method improves accuracy of results

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