Optimal ion pair selection method for quasi-targeted metabonomics analysis

A technology of metabolomics and ion pairing, applied in the direction of material separation, analytical materials, scientific instruments, etc., can solve problems such as unfavorable and ion pair optimization, achieve the effect of improving coverage, improving work efficiency, and facilitating subsequent data processing

Active Publication Date: 2019-12-17
DALIAN INST OF CHEM PHYSICS CHINESE ACAD OF SCI
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Problems solved by technology

However, this method adopts the SWATH (Sequential Windowed Acquisition of all Theoreticalfragment ions) mass spectrometry acquisition mode with a fixed isolation mass window, and only screens the ion pairs under a single energy, without optimizing the ion pairs under different collision energies. Disadvantage in omics research

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  • Optimal ion pair selection method for quasi-targeted metabonomics analysis
  • Optimal ion pair selection method for quasi-targeted metabonomics analysis
  • Optimal ion pair selection method for quasi-targeted metabonomics analysis

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Embodiment 1

[0045] Establishment of a quasi-targeted metabolomics analysis method for serum samples based on mass spectrometry information-independent acquisition mode:

[0046] 1) Take 200 μL of 10 healthy human serum samples and mix them as quality control samples. Take 100 μL of quality control samples in a 1.5mL ep tube and add 400 μL of methanol solvent to vortex to remove protein and extract metabolites, vortex for 30s After fully mixing the solvent and the sample, the sample was immediately placed in a centrifuge, and centrifuged at 4° C. and 14,000 rpm for 15 min. After centrifugation, 400 μL of the supernatant was drawn into a 1.5 mL ep tube for low-temperature centrifugation and freeze-drying. Finally, 50 μL of 20% acetonitrile water (acetonitrile: water = 4:1, V / V) was added to the freeze-dried sample for reconstitution, centrifuged at 4°C and 14,000 rpm for 10 min, and the supernatant was absorbed for subsequent liquid Phase chromatography-mass spectrometry detection and anal...

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Abstract

The invention discloses an optimal ion pair selection method for quasi-targeted metabonomics analysis. The method comprises the following steps: collecting metabolite information in a biological sample under different collision energy by adopting liquid chromatography-mass spectrometry and applying an information independent acquisition mode of a variable mass window; processing original data through peak identification software to obtain parent ion information; carrying out format conversion on the original data and carrying out deconvolution software processing to obtain secondary mass spectrum fragment information; selecting candidate ion pairs under different collision energies automatically based on a Matlab algorithm; and carrying out detection, false positive elimination, and integration on the candidate ion pairs by adopting a dynamic multi-reaction monitoring mode in liquid chromatography-triple quadrupole mass spectrometry to obtain an ion pair for quasi-targeted metabonomicsanalysis. The optimal ion pair selection method has advantages of large metabolite ion pair coverage, ion pair collision energy optimization, simple experimental process and data processing, low timeand labor cost and the like and has the certain prospect in future metabonomics research.

Description

technical field [0001] The invention relates to the field of analytical chemistry, and is based on a liquid chromatography-mass spectrometry information-independent acquisition mode to collect metabolite information through data analysis and processing, combined with liquid chromatography-triple quadrupole mass spectrometry detection and removal of false positives, to obtain A novel method for quasi-targeting optimal transitions, specifically a transition selection method for quasi-targeted metabolomics analysis. Background technique [0002] Metabolomics is an emerging discipline that has developed rapidly after genomics and proteomics. It aims to conduct qualitative and quantitative analysis of all small molecule metabolites in organisms, and to find the relative relationship between metabolites and physiological and pathological changes. Metabolomics research can be mainly divided into non-targeted and targeted. Among them, non-targeted metabolomics uses unbiased detectio...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G01N30/86G01N30/72
CPCG01N30/72G01N30/86G01N30/8651
Inventor 许国旺王利超苏本哲赵欣捷曾仲大李超路鑫林晓慧
Owner DALIAN INST OF CHEM PHYSICS CHINESE ACAD OF SCI
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