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

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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Problems solved by technology

[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 solve the problem of manual intervention in the existing first-order metabolic mass spectrometry data-based metabolic compound detection method. The problem of poor accuracy of detection results and high calculation time and cost

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