Live version is freely available at https://metamope.cmdm.tw
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.
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 numbers of standards. This workflow was successfully applied to construct a reference library of 571 metabolites for the HILIC LC-MS platform.
- Install Docker
- Install Git
- Run
git clone [email protected]:CMDM-Lab/MetaHILIC.gitto get all source code - Rename .env.example to .env, and edit .env for environment variables.
- Run
docker-compose up --build - Access http://localhost:13002 through the browser