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Updated: Sep 19, 2025
Untargeted Metabolomics from Biological Sources Using Ultraperformance Liquid Chromatography-High Resolution Mass Spectrometry UPLC-HRMS
Published on: May 20, 2013
A New Comprehensive Platform for Profile-Mode-Based Untargeted Metabolomics for Efficient Data Mining to Improve
Xing-Cai Wang1, Meng Zhai2, Shu-Fang Li3
1State Key Laboratory of Green Chemical Synthesis and Conversion Technology, College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310032, China.
A new data analysis platform, AntDAS-Profiler, offers improved untargeted metabolomics using ultra-high-performance liquid chromatography-high-resolution mass spectrometry (UHPLC-HRMS) profile data. It enhances compound identification and analysis for diverse applications.
Area of Science:
- Analytical Chemistry
- Metabolomics
- Biochemistry
Background:
- Profile mode UHPLC-HRMS is crucial for comprehensive metabolomics data acquisition.
- Existing data analysis methods are suboptimal for profile-mode untargeted metabolomics.
- Accurate data processing is essential for reliable metabolomic profiling.
Purpose of the Study:
- To develop novel algorithms and an automated platform for profile-mode UHPLC-HRMS data analysis.
- To enhance the accuracy and comprehensiveness of untargeted metabolomics.
- To provide a robust solution for complex biological sample analysis.
Main Methods:
- Development of novel algorithms: centroiding transformation, extracted ion chromatogram (EIC) construction, and feature extraction.
- Integration of algorithms into the AntDAS-Profiler automatic data analysis platform.
- Validation using chrysanthemum samples from different origins and comparison with existing tools (MS-DIAL, XCMS, MZmine).
Main Results:
- AntDAS-Profiler successfully distinguished chrysanthemum samples based on their origin.
- The platform demonstrated robust performance in profile-mode untargeted metabolomics.
- Comparative analysis indicated AntDAS-Profiler's potential as a comprehensive solution.
Conclusions:
- AntDAS-Profiler offers a significant advancement for analyzing UHPLC-HRMS profile-mode data in metabolomics.
- The developed algorithms and platform improve the identification and characterization of metabolites.
- This tool provides researchers with a powerful resource for untargeted metabolomic studies.
