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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.
Abstract:
The profile mode of ultra-high-performance liquid chromatography-high-resolution mass spectrometry (UHPLC-HRMS) is commonly utilized in metabolomics for its ability to comprehensively retain compound information in mass spectra. However, current data-analysis methods have not been optimized for the entire profile-mode-based untargeted metabolomics. To address this issue, we developed a set of novel algorithms, including centroiding transformation, extracted ion chromatogram construction, and feature extraction. We integrated them into a new automatic data analysis platform, AntDAS-Profiler. The performance of these newly developed algorithms was demonstrated by distinguishing chrysanthemums from various production origins. Additionally, AntDAS-Profiler was comprehensively compared with several state-of-the-art tools such as MS-DIAL, XCMS, and MZmine. Results suggested that AntDAS-Profiler can provide researchers with a comprehensive solution for UHPLC-HRMS profile-mode-based metabolomics. AntDAS-Profiler can be accessed at http://www.pmdb.org.cn/antdasprofiler.
