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A Rapid Structure Confirmation Method for Fragment Ion Compounds Based on Distributed Flow Processing

A technology of compound structure and fragment ions, which is applied in the field of food safety analysis and detection, and can solve problems such as complex systems, manual analysis, and complex spectra

Active Publication Date: 2022-08-05
BEIJING CENT FOR DISEASE PREVENTION & CONTROL
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0008] Liquid chromatography-mass spectrometry (LC-MS) uses liquid chromatography as the separation system and mass spectrometry as the detection system. As a representative of liquid chromatography-mass spectrometry technology, it has the advantage of high resolution, but because the system is too complex , the spectra obtained by the detection are often very complex, requiring a lot of manual analysis work, and the analysis of the spectra is very dependent on the relevant experience and professional knowledge of the spectrum analyzer

Method used

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  • A Rapid Structure Confirmation Method for Fragment Ion Compounds Based on Distributed Flow Processing
  • A Rapid Structure Confirmation Method for Fragment Ion Compounds Based on Distributed Flow Processing
  • A Rapid Structure Confirmation Method for Fragment Ion Compounds Based on Distributed Flow Processing

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Experimental program
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Effect test

Embodiment 1

[0068] 1. Establish a standard mass spectrum database in crayfish samples collected with thermo: including: basic information, chromatographic information and mass spectrometry information of compound standards, including 12 harmful substances (see Table 1).

[0069] Table 1 Basic information of 12 hazardous substances

[0070]

[0071] 2. Deconvolution algorithm to extract key fragment ion information:

[0072] (2-1) Divide the original liquid chromatography-mass spectrometry data into m / z ion channels and extract their ion current map;

[0073] It is difficult to judge the peak time of each substance from the total ion current map at low voltage (such as figure 2 ), therefore, the key fragment ions of these 12 substances (such as image 3 ).

[0074] (2-2) Use the direct segmentation method and the principal component analysis method to perform deconvolution based on each ion current data, and integrate the deconvolution results according to the peak time;

[0075] T...

Embodiment 2

[0094] Using the screening confirmation method of Example 1, screening was performed on the mixed standard sample data collected with waters, and Table 4 shows the 8 harmful substances contained therein. from Figure 7 It can be seen that the key fragment ions of these 8 substances can be extracted after deconvolution. Based on the method of the present invention, through the molecular topology similarity and ionic strength similarity calculation in Table 5, it is shown that the algorithm accurately detected. 8 hazardous substances (higher overall score).

[0095] Table 4 Basic information of 8 hazardous substances

[0096]

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Abstract

The invention relates to a method for quickly confirming the structure of fragment ion compounds based on distributed flow processing, comprising the following steps: (1) establishing a standard mass spectrum database: establishing an electronic identity database of compound standards, the electronic identity database comprising: Basic information, chromatographic information and mass spectrometry information of compound standards; (2) Deconvolution algorithm to extract key fragment ion information; (3) Fragment ion screening: first perform molecular topology similarity calculation, and then calculate fragment relative intensity; (4) According to the similarity of molecular topology and fragment ion intensity, determine the sample substance to be tested. The method utilizes instruments and computers for automatic comparative analysis, which simplifies the fragment ion analysis process and facilitates popularization.

Description

technical field [0001] The invention belongs to the field of food safety analysis and detection, in particular to a method for quickly confirming the structure of fragment ion compounds based on distributed flow processing. Background technique [0002] Since the beginning of the 21st century, with the vigorous development of economic life, people have higher and higher requirements for food safety. The teratogenic, carcinogenic, mutagenic and degenerative nervous system poisoning caused by excessive pesticide residues seriously affects the health of consumers. At present, countries around the world have elevated food safety to the strategic position of national security. As one of the food safety standards, pesticide residue limits have also become the entry threshold for international trade. For example, the European Union, Japan and the United States have formulated 169,068 (481 pesticides), 44,340 (765 pesticides), and 13,055 (395 pesticides) pesticide residue limits, ...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/64G16C20/90G06K9/62G01N30/02G01N30/72G01N30/86
CPCG16C20/64G16C20/90G01N30/02G01N30/72G01N30/8651G01N2030/027G06F18/2135G06F18/22
Inventor 邵兵张莉李华
Owner BEIJING CENT FOR DISEASE PREVENTION & CONTROL