Method for automatically analyzing GC-MS (Gas Chromatography-Mass Spectrometry) overlapping peak to accurately recognize compounds

An accurate identification and automatic analysis technology, applied in the field of analyzing gas chromatography-mass spectrometry data, can solve the problems of inability to promote non-targeted metabolomics, automatic data analysis, and difficulty in overlapping signal analysis.

Active Publication Date: 2018-03-30
NINGXIA MEDICAL UNIV
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  • Abstract
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Problems solved by technology

Unfortunately, all current chemometric algorithms require analysts to manually set calculation parameters, and it is difficult to automate the analysis of overlapping signals
Although some applications of a certain method in metabolomics have been reported, it is difficult to perform high-efficiency analysis of hundreds of chromatographic peaks due to the inability to realize automatic analysis of data, so it cannot be further promoted in non-targeted metabolomics research.

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  • Method for automatically analyzing GC-MS (Gas Chromatography-Mass Spectrometry) overlapping peak to accurately recognize compounds
  • Method for automatically analyzing GC-MS (Gas Chromatography-Mass Spectrometry) overlapping peak to accurately recognize compounds
  • Method for automatically analyzing GC-MS (Gas Chromatography-Mass Spectrometry) overlapping peak to accurately recognize compounds

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Embodiment Construction

[0026] In combination with the accompanying drawings of the present invention, the technical solutions of the embodiments of the invention will be further elaborated in detail.

[0027] The present invention demonstrates the whole process of the method for automatically analyzing GC-MS overlapping peaks and accurately identifying compounds through the following examples.

[0028] S1: Plant sample pretreatment:

[0029] Tobacco leaf samples were freeze-dried and pulverized. Weigh 100 mg of the sample, extract with 5 mL of dichloromethane, vortex, sonicate and centrifuge, take 1 mL of the supernatant, dry it, add 100 μL of BSTFA, and derivatize at 70 ° C for 1 h. After GC-MS analysis, the compound data information after single-sample GC-MS analysis is obtained. The GC-MS analysis conditions are as follows: Chromatographic conditions: the chromatographic column is an Agilent DB-5MS column (60m×2.5mm, i.d., 2.5μm). The temperature was programmed to rise, the initial column temp...

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Abstract

The invention discloses a method for automatically analyzing a GC-MS (Gas Chromatography-Mass Spectrometry) overlapping peak to accurately recognize compounds. The method comprises the following steps: acquiring data information of compounds in a characterized sample by utilizing GC-MS, and extracting chromatographic peak information in the data information by adopting a multi-scale Gaussian smoothing function aiming at a chromatographic signal (EIC) under each m/z; and with the shape and retention time of the EIC chromatographic peak as the similarity criterion by utilizing a clustering method based on a density function, clustering the EIC peaks belonging to the same compound together, and realizing analysis of overlapping compounds in a single sample by adopting non-negativity constraint multivariate curve resolution-alternating least-squares. The method disclosed by the invention is capable of rapidly and accurately realizing automatic analysis of the compounds in the samples and screening differential compounds and has important value on analysis of complex plant samples, such as non-targeted metabonomic study.

Description

technical field [0001] The invention relates to the field of analyzing gas chromatography-mass spectrometry data, in particular to a method for automatically analyzing GC-MS overlapping peaks and accurately identifying compounds. Background technique [0002] Gas Chromatography-Mass Spectrometer (GC-MS: Gas Chromatography-Mass Spectrometer) analysis technology is used in different scientific research fields to analyze the volatile chemical components in the research objects. Due to the complexity of plant samples, especially the emphasis on the analysis of all components in non-targeted metabolomics research, the number of chromatographic peaks in GC-MS analysis exceeds the separation capacity of the chromatographic column, and the problem of chromatographic overlapping peaks inevitably occurs . This problem has a serious impact on subsequent data analysis, such as accurate identification of compounds, quantitative analysis, and screening of differential metabolites. [00...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N30/02G01N30/86
CPCG01N30/02G01N30/8641G01N30/8679
Inventor 于永杰张月明白长财佘远斌
Owner NINGXIA MEDICAL UNIV
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