Second-order metabolic mass spectrometry compound detection method based on visual networks

A detection method and compound technology, applied in the field of mass spectrometry detection, can solve the problems of high calculation time and cost, poor detection result accuracy, and many manual interventions, so as to improve the detection speed and accuracy, achieve simple implementation, ensure reliability and The effect of accuracy

Inactive Publication Date: 2017-03-22
HARBIN INST OF TECH SHENZHEN GRADUATE SCHOOL
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[0009] In view of the above-mentioned deficiencies in the prior art, the purpose of the present invention is to provide a second-order metabolic mass spectrometry compound detection method based on a visualized network, aiming to

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  • Second-order metabolic mass spectrometry compound detection method based on visual networks
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[0043]The present invention provides a second-order metabolic mass spectrometry compound detection method based on a visualized network. In order to make the purpose, technical solution and effect of the present invention clearer and clearer, the present invention will be further described in detail below with reference to the accompanying drawings and examples. It should be understood that the specific embodiments described here are only used to explain the present invention, not to limit the present invention.

[0044] see figure 1 , figure 1 It is a flow chart of a preferred embodiment of a second-order metabolic mass spectrometry compound detection method based on a visual network in the present invention, as shown in the figure, which includes steps:

[0045] S100. Query and integrate the second-order metabolic mass spectrometry database to obtain a training sample data set S;

[0046] Specifically, mass spectrometry (Mass Spectrometry, MS) is one of the most important ...

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Abstract

The invention discloses a second-order metabolic mass spectrometry compound detection method based on visual networks. According to the method, an existing second-order metabolic mass spectrometry database is taken as the basis, a visual network establishment operation is carried out on each piece of compound second-order mass spectrometry data, network global characteristics are extracted as input characteristics of compounds, the input characteristics are trained through an SVM, a compound detection model is obtained, cross validation is carried out on the detection model by establishing a Decoy test set, the reliability and accuracy of the detection model are ensured, and the detection model is enabled to be used for detecting an actual second-order metabolic mass spectrometry compound. According to the second-order metabolic mass spectrometry compound detection method provided by the invention, the realization is simple, and the detection speed and precision of the compound are clearly improved.

Description

technical field [0001] The invention relates to the technical field of mass spectrometry detection, in particular to a visual network-based second-order metabolic mass spectrometry compound detection method. Background technique [0002] Metabolites are the general term for small molecular organic compounds that complete metabolic processes in organisms, and contain rich physiological state information. Based on the overall systematic study of metabolites, metabolomics can effectively reveal the real mechanism behind physiological phenomena and more comprehensively display the dynamic state of living organisms. Therefore, it has received more and more attention and has been widely used in many scientific research and practical fields. [0003] Mass spectrometry (Mass Spectrometry, MS) is one of the most important research tools in metabolomics. Most of the existing metabolic compound matching methods are based on first-order metabolic mass spectrometry data. The process inc...

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Application Information

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IPC IPC(8): G06F17/30G06K9/62
CPCG06F16/20G06F18/23G06F18/22G06F18/2411G06F18/214
Inventor 殷夫周家锐朱泽轩何山
Owner HARBIN INST OF TECH SHENZHEN GRADUATE SCHOOL
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