MetaMOPE: a web service for mobile phase determination and fast chromatography peaks evaluation for metabolomics.

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 pha

SUBMITTER: Tsai DM 

PROVIDER: S-EPMC10206287 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature