A processing method for high-resolution mass spectrometry data
A technology of high-resolution mass spectrometry and mass spectrometry data, applied in the direction of material separation, material analysis, measuring devices, etc., can solve the problems of simultaneous retention time and m/z correction of complex high-resolution mass spectrometry data, so as to improve the ability of qualitative identification and superiority Obvious, dependency-reducing effect
Active Publication Date: 2017-08-04
DALIAN CHEM DATA SOLUTION TECH CO LTD
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[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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[0020]Taking a data used in tobacco metabolomics research as an example, the high-resolution mass spectrometry data processing method and its application of the present invention are described. This data includes 29 samples, all of which are in XML data format. The detection time of the chromatographic direction is 60 minutes, and the measurement range of m / z is 50-1000 Daltons. The high-resolution LTQ-orbitrap is used for analysis and detection.
[0021] It can be clearly seen from the original data that the data set is relatively complex, with dense chromatographic peaks, some peaks with low signal-to-noise ratio, and very obvious baseline drift, especially the large retention time drift between different samples, and some even Up to 2-5 minutes. Using the traditional XCMS method, 5,000 mass spectrometric ions were initially obtained, but the results were not ideal due to complex peak drift and background drift.
[0022] figure 1 For a typical extraction chromatogram. The...
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The invention discloses a new method for processing high-resolution mass spectrum data, which belongs to the field of analytical chemistry. This method quickly reads the XML file of the original mass spectrometry data, automatically subtracts the background from the chromatographic direction of the data, and preliminarily obtains the mass spectrometry characteristics of the original data with two user-defined parameters, namely, the mass spectrometry response threshold and the total number of characteristic peaks. On this basis, divide the data with a fixed window size from the two directions of mass spectrometry and chromatography, calculate the distance between all mass spectrometric features in the matched sample and the reference sample in the window, and use the linear programming optimization method to obtain the distance matrix The shortest path of the characteristic peak matching optimal relationship table is constructed to correct the drift between samples. Based on the peak fusion method of high-resolution mass spectrometry data, the correlation between multiple features in the same metabolic small molecule and the matching peak table of multiple samples are obtained, which are used for the identification and discovery of metabolomics markers. This method is suitable for high-resolution mass spectrometry data analysis 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...
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IPC IPC(8): G01N30/86
Inventor 曾仲大陈爱明
Owner DALIAN CHEM DATA SOLUTION TECH CO LTD