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New method for quantitative analysis on chromatographic peak under complex environment in liquid chromatography-mass spectrometry data

A quantitative analysis and complex environment technology, applied in the field of analytical chemistry, can solve problems such as accurate peak quantification of complex liquid-mass spectrometry data, achieve good application prospects, reduce noise, and have obvious advantages

Active Publication Date: 2017-04-26
DALIAN CHEM DATA SOLUTION TECH CO LTD
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Problems solved by technology

[0008] In order to solve the problem of accurate peak quantification of liquid-mass chromatography data of complex high-resolution mass spectrometry data, the present invention first obtains the relevant characteristics of mass spectrometry and chromatography, and obtains the extracted ion chromatogram after background subtraction of each substance in the peak table

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  • New method for quantitative analysis on chromatographic peak under complex environment in liquid chromatography-mass spectrometry data
  • New method for quantitative analysis on chromatographic peak under complex environment in liquid chromatography-mass spectrometry data
  • New method for quantitative analysis on chromatographic peak under complex environment in liquid chromatography-mass spectrometry data

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Embodiment

[0020] Taking a data used in human lipidomics research as an example, the method for peak quantification of complex liquid-mass data described in the present invention is illustrated. This data includes a total of 82 samples of different data categories, and 9 quality control samples were established. The data are all in Raw data format, the detection time of the chromatographic direction is 60 minutes, the measurement range of m / z is 50-1000 Daltons, and the high-resolution Q-Exactive mass spectrometer is used for analysis and detection. The mass spectrometer control sample and its MS / MS data were qualitatively identified by Lipid Search, and the markers to be quantitatively analyzed were screened out, which is the quantitative peak table to be used in this example.

[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. In qua...

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Abstract

The invention discloses a new method for quantitative analysis on chromatographic peaks under a complex environment in liquid chromatography-mass spectrometry data and belongs to the field of analyticchemistry. The method includes the steps of: a) quickly reading an XML file of original mass spectrometry data to obtain extract ion chromatogram map of each to-be-quantified substance, and finding potential chromatographic peaks in the extract ion chromatogram map by means of chromatographic peak span value, which is an index having definite physical meaning; b) on the basis of a result in the step a), comparing adjacent potential chromatographic peaks according to chromatographic attribute features such as peak height, peak distance, peak area and the like, and further performing effectivefusion; and c) according to the characters of the chromatography-mass spectrometry data, comprehensively analyzing possible chromatographic peak shapes and noise influence in the liquid chromatography-mass spectrometry analysis process to dynamically regulate the chromatographic peaks. By means of the new method for accurate quantification on the basis of complex liquid chromatography-mass spectrometry data, number, position, height and area of the chromatographic peaks within the same retention time range can be obtained. The method is suitable for quick, accurate, batched and quantitative analysis for high-resolution liquid chromatography-mass spectrometry data under low signal to noise ratio and under a complex background.

Description

technical field [0001] The invention relates to a method for quantifying chromatographic peaks of complex liquid-mass spectrometry data in quantitative analysis, and belongs to the field of analytical chemistry. Specifically, it is to use high-resolution liquid chromatography and mass spectrometry data, as well as the relevant characteristics of data background and noise to obtain multiple chemical indicators with practical significance, and then perform multi-step peak segmentation, peak fusion and peak analysis on this basis. Adjustment to realize the simple, fast and accurate automatic division of complex liquid-mass spectrometry data, thereby improving the quantitative accuracy and analytical reliability of liquid-mass spectrometry data. Background technique [0002] The detection and accurate peak division of chromatographic peaks are the basis for accurate quantitative analysis of target compounds based on chromatographic techniques. Due to the use of liquid-mass chro...

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Application Information

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IPC IPC(8): G01N30/86G01N30/96G01N30/02
CPCG01N30/02G01N30/86G01N30/8631G01N30/8641G01N30/8675G01N30/8696G01N30/96G01N2030/027
Inventor 曾仲大石诗余陈爱明
Owner DALIAN CHEM DATA SOLUTION TECH CO LTD
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