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HPLC-MS-based Method for Removing False Positive Mass Spectrum Features in Metabolite Ion Peak Table

A technology of ion peaks and metabolites, applied in the fields of analytical chemistry and metabolomics, can solve problems such as multi-manual intervention, which cannot be automated by instruments or software

Active Publication Date: 2020-06-16
DALIAN UNIV OF TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

For the processing of false positive features, existing methods require more manual intervention and cannot be automated by instruments or software

Method used

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  • HPLC-MS-based Method for Removing False Positive Mass Spectrum Features in Metabolite Ion Peak Table
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  • HPLC-MS-based Method for Removing False Positive Mass Spectrum Features in Metabolite Ion Peak Table

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Embodiment Construction

[0034] The specific implementation manners of the present invention will be further described below in conjunction with the technical solutions. Taking the mixed standard sample and urine sample data as an example, the application method and effect of the present invention are described.

[0035] 1 sample

[0036] In this example, a mixed standard sample and a urine sample are used as samples. Prepare a mixed standard sample containing 42 metabolites (mixed standard sample); prepare a urine sample, the sample is collected from healthy volunteers, add 240 μL methanol to 60 μL urine sample for protein removal, vortex for 2 minutes, and The mixture was separated at 13000 rpm for 10 minutes at 4°C. Take 250 μL of the supernatant and place in a new tube, freeze and dry for subsequent analysis. It was reconstituted with 250 μL of 10% acetonitrile-90% water, and 10 copies of this sample were prepared. HRLC-MS detection and analysis were performed on mixed standard samples and uri...

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Abstract

The invention is based on the background of HPLC-MS-based metabolomics, provides a method for removing false positive mass spectrum characteristics in a metabolite ion peak table based on HPLC-MS andbelongs to the field of analytical chemistry and metabolomics. The method is characterized by judging real chemical signals in mass spectrum according to information entropy index and a correlation coefficient of an ion chromatogram, and removing false positive characteristics of corresponding non-sample source compounds and noise by using mass spectrum original data of blank and actual samples. The method can reduce interference of noise and non-sample source compounds on establishment of a classification model in metabolomics, selection of biomarkers and metabolite qualitative analysis, andis applied to processing of mass spectrum characteristics in chemometrics and metabolomics; and besides, the method can be realized automatically through a computer program without repeated chemical experiments, naked-eye judgment and other manual intervention.

Description

technical field [0001] The invention belongs to the fields of analytical chemistry and metabonomics, and relates to a method for removing false positive mass spectrum features in a metabolite ion peak table and improving the quality of the peak table based on HPLC-MS. Background technique [0002] Metabolomics is a discipline that has developed rapidly after genomics and proteomics, and is an important branch of systems biology. Through the qualitative and quantitative analysis of small molecule metabolites in organisms, the relative relationship between metabolites and physiological and pathological changes can be found to reflect the current physiological state of the body. With the development of analytical technology, metabolomics has penetrated into many fields such as early diagnosis and treatment of diseases, discovery of clinical markers, pharmaceutical research and development, nutritional food science, toxicology, environmental science, botany and so on. [0003] ...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G01N30/96
Inventor 林晓惠巨然曾仲大许国旺刘心昱赵欣捷路鑫
Owner DALIAN UNIV OF TECH