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An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome
Published on: September 20, 2022
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MetaPro: a web-based metabolomics application for LC-MS data batch inspection and library curation.
Shaowei An1,2,3,4, Ruimin Wang1,2,3,4, Miaoshan Lu2,3,4,5
1Fudan University, 220 Handan Road, Shanghai, 200433, China.
Summary
This study introduces MetaPro, a web-based software for semi-targeted metabolomics analysis. It enhances quantification accuracy and laboratory efficiency for large sample cohorts using curated spectral libraries.
Area of Science:
- Metabolomics
- Analytical Chemistry
- Bioinformatics
Background:
- Liquid chromatography-mass spectrometry (LC-MS) is a key metabolomics technique.
- Accurate quantification and identification of metabolites in large cohorts remain challenging.
- Current software limitations and lack of spectral data hinder analysis efficiency.
Purpose of the Study:
- Develop user-friendly software for semi-targeted metabolomics.
- Improve quantification accuracy and laboratory analysis efficiency.
- Facilitate spectral library curation to aid metabolite identification.
Main Methods:
- Developed MetaPro using an industrial web framework and efficient data format.
- Integrated and optimized algorithms for enhanced quantification.
- Implemented a semi-targeted workflow combining human judgment and algorithmic inference.
Main Results:
- MetaPro offers a semi-targeted workflow with fast quality control inspection.
- Spectral library curation improves metabolite identification accuracy.
- The software demonstrates practical utility for high-throughput metabolomics.
Conclusions:
- MetaPro is a web-based application for high-throughput metabolomics.
- Features include rapid batch quality control and reliable spectral curation.
- Aims to address challenges in semi-targeted metabolomics data analysis.
