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A method and system for determining the structure of organic matter using mass spectrometry data

A technology of mass spectrometry data and organic matter, which is applied in the field of chemical analysis, can solve problems such as the inability to quickly determine the structural information of organic matter, spend a lot of time on analysis, and affect the progress of research, etc., achieve optimal intuitive analysis results, rich data volume, and shorten mass spectrometry analysis time Effect

Active Publication Date: 2022-02-22
享融智云(上海)信息科技有限公司
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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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  • A method and system for determining the structure of organic matter using mass spectrometry data
  • A method and system for determining the structure of organic matter using mass spectrometry data
  • A method and system for determining the structure of organic matter using mass spectrometry data

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Embodiment 1

[0027] like 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 result...

Embodiment 2

[0042] like 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 to describe the molecular structure is encoded, and the SMILES / mol encoding of the structure of various fragments is calculated, and then stored in the database system in the storage module, which becomes the relevant structural 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 spect...

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Abstract

The invention provides a method and system for determining the structure of organic matter by using mass spectrum data, and relates to the technical field of chemical analysis. The method includes the following steps: S1, obtaining the fragment structure; S2, calculating the corresponding relative molecular mass and mass-to-charge ratio for the fragment structure; S3, storing the data of the organic matter with known structure and its fragment structure Information; S4, input the information of the organic matter whose structure is to be determined into the database system; S5, give the chemical information of the organic matter within the set weight range and the fragment fragment structure information corresponding to the mass-to-charge ratio of the mass spectrometry test. By fragmenting the structure of tens of millions of chemical organic substances under the algorithm containing the law of mass spectrometry fragmentation, and then integrating them into the database for query matching, the amount of data is more abundant, including more fragmentation situations, and the reference value given Higher, shortens the analysis time of mass spectrometry, provides optimal intuitive analysis results, and can significantly improve work efficiency.

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 Patents(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 享融智云(上海)信息科技有限公司
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