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Metabolite identification and disorder pathway analysis method

A technology of metabolic pathway analysis and identification method, which is applied in the direction of material analysis, material analysis, and biological systems through electromagnetic means, which can solve the problems of insufficient number of secondary spectral libraries, low cost, and high accuracy, and expand the coverage of identification Effect

Active Publication Date: 2018-02-23
SHANGHAI INST OF ORGANIC CHEM CHINESE ACAD OF SCI
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Problems solved by technology

[0006] Aiming at the problems existing in the above-mentioned existing metabolite structure identification methods, it is necessary to provide a low-cost, high-accuracy metabolite identification and disordered metabolic pathway analysis method, which can overcome the shortage of metabolite standard secondary spectrum libraries. limit

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Embodiment Construction

[0033] Below, the structure and working principle of the present invention will be further described in conjunction with the accompanying drawings.

[0034] Such as figure 1 As shown, a method for identifying metabolites in one embodiment of the present invention includes the following steps:

[0035] S11. Establishing a secondary spectrum database and a metabolic reaction network database. Wherein, the secondary spectrum database includes a plurality of first secondary spectra corresponding to a plurality of first metabolites, and the metabolic reaction network database includes the first metabolites and multiple metabolites that have direct or indirect reaction relationships with the first metabolites. A metabolic reaction network composed of a second metabolite.

[0036] Specifically, the secondary spectrogram database may come from one or more of laboratory collection, open source databases, and commercially purchased databases, wherein the open source databases include ...

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Abstract

The invention discloses a metabolite identification and disorder metabolic pathway analysis method. According to the metabolite identification method, the similar structure characteristics and the reaction relationship between a first metabolite and a second metabolite in a metabolic reaction network are used, wherein the reaction relationship exists between the first metabolite and the second metabolite; the second metabolite having the reaction relationship with the first metabolite is identified with a secondary spectrogram of the identified first metabolite, a new second metabolite havingthe reaction relationship with the second metabolite is further identified with a secondary spectrogram of the identified second metabolite. The metabolite identification and disorder metabolic pathway analysis method is circularly carried out till new second metabolites cannot be identified, and therefore the identification covering range of the metabolite is widened; in the disorder metabolic pathway analysis method, through the characteristic that metabolites with the reaction relationship are collected in the metabolic reaction network, the influence of false annotation on pathway analysisis avoided, and disorder network and disorder metabolic pathway information is directly obtained.

Description

technical field [0001] The invention relates to the technical field of metabolomics data analysis, in particular to a method for identifying metabolites and analyzing disordered metabolic pathways based on a metabolic reaction network. Background technique [0002] Metabolomics is mainly to study the physiological and pathological states of living systems by analyzing the changes in the content and types of small molecules in the body. In recent years, metabolomics has been widely valued and applied in the fields of biomarker research and precision medicine because of its simplicity, speed, and rich information. [0003] At present, the analytical techniques of metabolomics are mainly based on nuclear magnetic resonance (NMR) and mass spectrometry (MS). In recent years, mass spectrometry has been widely used in the field of metabolomics because of its high sensitivity, high resolution and wide detection dynamic range. [0004] In the field of mass spectrometry-based metabo...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/24G06F19/26G06F19/28G06F19/12G01N27/62G16B45/00
CPCG01N27/62G16B5/00G16B40/00G16B45/00G16B50/00
Inventor 朱正江申小涛
Owner SHANGHAI INST OF ORGANIC CHEM CHINESE ACAD OF SCI
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