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Method for realizing accurate identifying of compound and screening of differential component through automatic analysis of complicated sample GC-MS

A GC-MS, automatic analysis technology, applied in the field of gas chromatography-mass spectrometry data analysis, can solve the problems of wrong peak alignment results, similar mass spectra of co-eluting compounds, unreliable results of differential compounds, etc., to achieve accurate analysis , automatic high-throughput analysis, overcoming the effect of inaccurate analysis

Active Publication Date: 2019-03-22
NINGXIA MEDICAL UNIV
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Problems solved by technology

When the sample composition is complex, there may be cases where the mass spectra of co-eluting compounds are similar
At this time, if only relying on mass spectrograms for compound peak alignment, it will lead to multiple matches between samples and give wrong peak alignment results, which will eventually lead to unreliable results of differential compounds screened

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  • Method for realizing accurate identifying of compound and screening of differential component through automatic analysis of complicated sample GC-MS
  • Method for realizing accurate identifying of compound and screening of differential component through automatic analysis of complicated sample GC-MS
  • Method for realizing accurate identifying of compound and screening of differential component through automatic analysis of complicated sample GC-MS

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Embodiment Construction

[0025] 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.

[0026] The present invention demonstrates intelligently analyzing GC-MS data through the following examples to accurately realize compound identification and differential component screening.

[0027] S1. GC-MS signal acquisition

[0028] In order to obtain as many volatile and semi-volatile components as possible in tobacco plant samples, the samples were derivatized. The details are as follows: (1) 20 mg sample was weighed, the chemical components were extracted with methanol and chloroform, and derivatized with BSTFA at room temperature for 60 min. Take 1 μL for GC-MS analysis.

[0029] The GC-MS conditions were set as follows: chromatographic column DB-5MS 60 m×0.25 µm×0.25 mm. The temperature was programmed to rise from 70 °C to 310 °C at a rate of 3 °C min-1. The inlet temperature was 180 °C...

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Abstract

The invention provides a method for realizing accurate identifying of a compound and screening of a differential component through automatic analysis of a complicated sample GC-MS, and belongs to thegas chromatography-mass spectrum combined data analysis. The method comprises the following steps: firstly, performing automatic extraction on a chromatographic peak under TIC and EIC, then determining an analysis range of each TIC chromatographic peak, and looking up EIC chromatographic peak information within the analysis range; clustering according to the EIC chromatographic peak information, and acquiring a representative chromatography contour spectrogram of each cluster; after screening, constructing an initial chromatography spectrogram matrix, performing optimized analysis on the initial chromatography spectrogram matrix by using a corrected multivariate curve resolution-alternating least square method, and acquiring the chemical components under each TIC chromatographic peak; andimporting a mass spectrum spectrogram of each chemical component obtained by analysis into a mass spectrum library for automatically matching the compound, and completing compound intelligent accurateidentification of a single sample GC-MS. The method has a good application value in the fields related to a GC-MS technology, such as scientific research, detection, and industrial application.

Description

technical field [0001] The invention belongs to the technical field of gas chromatography-mass spectrometry data analysis, and in particular relates to a method for realizing accurate identification of compounds and screening of differential components by GC-MS automatic analysis of complex samples. Background technique [0002] GC-MS is used in many laboratories for high-throughput characterization of small-molecule volatile, semi-active components in complex samples. As one of the most popular analysis and testing instruments at present, the mass spectrum library provided by GC-MS itself provides a very helpful tool for the analysis of complex samples. However, in the application of GC-MS, the precise analysis of compounds in complex samples is a difficult problem in current applications. Compound analysis includes two core steps, one is the identification of chromatographic peaks, and the other is the analysis of co-eluting components. In studies involving simultaneous ...

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Application Information

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IPC IPC(8): G01N30/02
CPCG01N30/02
Inventor 于永杰张月明周婕婕王璇
Owner NINGXIA MEDICAL UNIV
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