https://scholars.lib.ntu.edu.tw/handle/123456789/633063
標題: | MetaMOPE: A web service for mobile phase determination and fast chromatography peaks evaluation for metabolomics | 作者: | Tsai, Dong Ming Chang, Ching Yao Lin, Shih Ming Kuo, Tien Chueh Wang, San Yuan GUAN-YUAN CHEN CHING-HUA KUO YUFENG JANE TSENG |
公開日期: | 1-一月-2023 | 卷: | 3 | 期: | 1 | 來源出版物: | Bioinformatics Advances | 摘要: | 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. |
URI: | https://scholars.lib.ntu.edu.tw/handle/123456789/633063 | ISSN: | 2635-0041 | DOI: | 10.1093/bioadv/vbad061 |
顯示於: | 資訊工程學系 |
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