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Method and system for determining organic matter structure by using mass spectrum data

A technology of mass spectrometry data and organic substances, applied in the field of chemical analysis, can solve the problems of inability to quickly determine the structural information of organic substances, spend a lot of time in analysis, low work efficiency, etc. Effect

Active Publication Date: 2022-01-14
成都健数科技有限公司
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0006] Aiming at the deficiencies of the prior art, the present invention provides a method and system for determining the structure of organic matter using mass spectrometry data, which helps researchers quickly determine the structure of organic matter, improves work efficiency, and solves the problem that researchers need to spend a lot of time analyzing mass spectrogram data. , unable to quickly determine the structural information of organic matter, resulting in low work efficiency and seriously affecting the research progress

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  • Method and system for determining organic matter structure by using mass spectrum data
  • Method and system for determining organic matter structure by using mass spectrum data
  • Method and system for determining organic matter structure by using mass spectrum data

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Embodiment 1

[0027] Such as Figure 1-Figure 3 As shown, the embodiment of the present invention provides a method for determining the structure of organic matter using mass spectrometry data, including the following steps:

[0028] In step (1), SMILES / Mol encoding is performed on the organic matter, that is, encoding is performed by using ASCII strings to describe the molecular structure, and the structure is disassembled by fragment fingerprinting. Such as the molecular formula ethanol (C2H5OH), the schematic diagram of the coding process is as follows figure 2 As shown, the fragmentation results are as follows image 3 shown. Fingerprint disassembly processing operations such as image 3 In the case shown, organic molecules are possibly fragmented. As far as the program is concerned, each fragment actually corresponds to the SMILES code fragment of the molecule. The purpose of this processing is to obtain a simulated mass spectrometer to measure chemical molecules Fragmentation res...

Embodiment 2

[0042] Such as Figure 4 As shown, the embodiment of the present invention provides a system for determining the structure of organic matter using mass spectrometry data, including a processor, an input module, an output module, and a storage module, and the processor can use an ASCII character string to specify the organic matter of a known structure input by the input module. The method of describing the molecular structure is encoded, and the SMILES / mol encoding of various fragment fragment structures is calculated, and then stored in the database system in the storage module, which becomes the relevant structure organic information;

[0043] The processor can match the organic matter information of the structure to be determined input by the input module with the relevant structural organic matter information in the storage module, and can output the chemical information of the organic matter within the set weight range and the corresponding mass-to-charge ratio of the mass...

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Abstract

The invention provides a method and a system for determining an organic matter structure by using mass spectrum data, and relates to the technical field of chemical analysis. The method comprises the following steps: S1, obtaining a fragment structure; s2, calculating the fragment structure to obtain corresponding relative molecular mass and mass-to-charge ratio; s3, storing data information of organic matters with known structures and fragment structures of the organic matters; s4, inputting organic matter information of a to-be-determined structure into a database system; and S5, giving chemical information of the organic matters in a set weight range and fragment structure information of the mass-to-charge ratio corresponding to the mass spectrum test. Structures of tens of millions of chemical organic substances are fragmented under an algorithm containing a mass spectrum splitting decomposition rule, and then the chemical organic substances are integrated into a database for query and matching, so that the data volume is richer, more splitting decomposition conditions are contained, the given reference value is higher, the mass spectrum analysis time is shortened, an optimal visual analysis result is provided, and the working efficiency can be obviously improved.

Description

technical field [0001] The invention relates to the technical field of chemical analysis, in particular to a method and system for determining the structure of organic matter by using mass spectrum data. Background technique [0002] Mass spectrometry (MS) is an analytical technique that ionizes chemical substances and sorts them according to their mass-to-charge ratio (mass-to-charge ratio). Due to mass spectrometry analysis, it has high sensitivity, less sample consumption, fast analysis speed, and simultaneous separation and identification. Mass spectrometry is widely used in various fields such as chemistry, chemical industry, environment, energy, medicine, sports medicine, criminal science and technology, life science, material science, etc., using the specificity, dynamic range and sensitivity of MS to Mass spectrometry has proven to be an indispensable tool in the identification and purification of organic structures for the identification of molecular structures and ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N27/62G16C20/40G16C20/90G06F40/126
CPCG01N27/62G16C20/40G16C20/90G06F40/126
Inventor 肖燕翔杨柳青王中健
Owner 成都健数科技有限公司
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