A method for accurate identification of compounds and screening of differential components by gc-ms automatic analysis of complex samples

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

Active Publication Date: 2021-06-25
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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  • A method for accurate identification of compounds and screening of differential components by gc-ms automatic analysis of complex samples
  • A method for accurate identification of compounds and screening of differential components by gc-ms automatic analysis of complex samples
  • A method for accurate identification of compounds and screening of differential components by gc-ms automatic analysis of complex samples

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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) Weigh 20 mg of the sample, extract the chemical components with methanol and chloroform, and derivatize with BSTFA at room temperature for 60 minutes. 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 compound identification and differential component screening by GC-MS automatic analysis of complex samples, which belongs to gas chromatography-mass spectrometry data analysis. Firstly, the chromatographic peaks under TIC and EIC are automatically extracted, and then the analytical range of each TIC chromatographic peak is determined, and the EIC chromatographic peak information within the analytical range is searched. Clustering is performed according to the EIC chromatographic peak information, and a representative chromatographic profile spectrum of each class is obtained. After screening, the initial chromatogram matrix was constructed, and the modified multivariate curve resolution-alternating least squares method was used to optimize and analyze the initial chromatogram matrix to obtain the chemical composition under each TIC chromatographic peak. Import the mass spectrum of each chemical component obtained from the analysis into the mass spectral library to automatically match the compound, and complete the intelligent and accurate identification of the compound in the GC-MS of a single sample. The invention has good application value in the fields of scientific research, detection, industrial application and the like involved in GC-MS technology.

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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Patent Type & Authority Patents(China)
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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