Methods and devices for constructing bait library, constructing target-bait library and conducting metabolome FDR identifying

A target and bait technology, applied in the field of metabolomics, can solve problems such as low performance, poor operability, and no quality control means

Active Publication Date: 2020-11-03
SHENZHEN DIGITAL LIFE INST +1
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Problems solved by technology

At present, the main difficulties in metabolome identification are: 1. The FDR of large-scale metabolome identification cannot be evaluated, and there is no effective quality control method; 2. The spectral utilization rate and identification coverage of

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  • Methods and devices for constructing bait library, constructing target-bait library and conducting metabolome FDR identifying
  • Methods and devices for constructing bait library, constructing target-bait library and conducting metabolome FDR identifying
  • Methods and devices for constructing bait library, constructing target-bait library and conducting metabolome FDR identifying

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Embodiment 1

[0158] The GNPS database is a public metabolite mass spectrogram database, which includes mass spectrograms of various natural metabolite standards and experimental samples collected on different instrument platforms. In order to form a standard library, the standard library can evaluate the performance of target-decoy library to evaluate FDR. This example uses Passatutto's standard database for metabolite identification.

[0159] 1. Evaluation data acquisition.

[0160] Download Passatutto (https: / / bio.informatik.uni-jena.de / Passatutto / ), convert the data format of the standard spectral library and experimental spectral library in the main directory to MGF format, and obtain the Passatutto_query.mgf format file (such as Figure 5 shown) and Target_GNPS.mgf format file (such as Figure 6 shown).

[0161] 2. Determine the main identification parameters of XY-Meta.

[0162] The instrument and experimental parameters involved in metabolome identification using XY-Meta mainly ...

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Abstract

The invention discloses methods and devices for constructing a bait library, constructing a target-bait library and conducting metabolome FDR identifying. The method for constructing the bait librarycomprises the following steps of S1, respectively comparing a metabolite parent ion mass-to-charge ratio M of each spectrogram in a target database with all other spectrograms in the target database one by one, and storing the spectrogram with a child ion mass-to-charge ratio equal to M and/or a serial number of the spectrogram in a signal spectrum index array to generate a signal spectrum index two-dimensional array; S2, traversing all elements in the signal spectrum index two-dimensional array to obtain n arrays D, and forming a bait library signal array by the n arrays D; and S3, copying parent ion information of the spectrogram, corresponding to each subset in the bait library signal array, in the target database to the bait library signal array to form the bait library. According to the method for conducting metabolome FDR identifying, FDR quality control can be carried out on an identification result; and the spectrograms can be rapidly identified with high flux, and the utilization rate of the spectrograms and the coverage degree of metabolite identification are improved.

Description

technical field [0001] The present invention relates to the technical field of metabolomics, in particular to a method and device for constructing a bait library, constructing a target-bait library, and identifying metabolome FDR. Background technique [0002] Metabolomics is a discipline emerging after genomics and proteomics. It is an important part of systems biology, mainly investigating the dynamic changes of all small molecule metabolites and their contents before and after biological systems are stimulated or disturbed. Through the overall qualitative and quantitative analysis of all small molecule metabolites in the organism, the relationship between metabolites and physiological and pathological changes can be explored and discovered. Studies have shown that metabolome has important application value in the fields of early disease diagnosis, biomarker discovery, drug screening, toxicity evaluation, sports medicine and nutrition. [0003] With the rapid development ...

Claims

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Application Information

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IPC IPC(8): G16B50/30G16B40/10
CPCG16B50/30G16B40/10G01N33/68
Inventor 李德华李尉栾恩慧龙巧云宋佳平李振宇王雅兰
Owner SHENZHEN DIGITAL LIFE INST
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