MetaMOPE: A web service for mobile phase determination and fast chromatography peaks evaluation for metabolomics
Journal
Bioinformatics Advances
Journal Volume
3
Journal Issue
1
Date Issued
2023-01-01
Author(s)
Tsai, Dong Ming
Chang, Ching Yao
Lin, Shih Ming
Kuo, Tien Chueh
Wang, San Yuan
Abstract
Motivation: Liquid chromatography coupled with mass spectrometry (LC-MS) is widely used in metabolomics studies, while HILIC LC-MS is particularly suited for polar metabolites. Determining an optimized mobile phase and developing a proper liquid chromatography method tend to be laborious, time-consuming and empirical. Results: We developed a containerized web tool providing a workflow to quickly determine the optimized mobile phase by batch-evaluating chromatography peaks for metabolomics LC-MS studies. A mass chromatographic quality value, an asymmetric factor, and the local maximum intensity of the extracted ion chromatogram were calculated to determine the number of peaks and peak retention time. The optimal mobile phase can be quickly determined by selecting the mobile phase that produces the largest number of resolved peaks. Moreover, the workflow enables one to automatically process the repeats by evaluating chromatography peaks and determining the retention time of large standards. This workflow was validated with 20 chemical standards and successfully constructed a reference library of 571 metabolites for the HILIC LC-MS platform.
Type
journal article