Nextflow4MS-DIAL: A Reproducible Nextflow-Based Workflow for Liquid Chromatography-Mass Spectrometry Metabolomics Data Processing

被引：0
|
作者：
Du, Xinsong [1 ,2 ]
Dobrowolski, Amanda [3 ]
Brochhausen, Mathias [4 ]
Garrett, Timothy J. [5 ]
Hogan, William R. [3 ]
Lemas, Dominick J. [3 ,6 ,7 ]
机构：
[1] Brigham & Womens Hosp, Dept Med, Div Gen Internal Med, Boston, MA 02115 USA
[2] Harvard Med Sch, Dept Med, Boston, MA 02115 USA
[3] Univ Florida, Coll Med, Dept Hlth Outcomes & Biomed Informat, Gainesville, FL 32611 USA
[4] Univ Arkansas Med Sci, Coll Med, Dept Biomed Informat, Little Rock, AR 72205 USA
[5] Univ Florida, Coll Med, Dept Pathol Immunol & Lab Med, Gainesville, FL 32610 USA
[6] Univ Florida, Coll Med, Ctr Perinatal Outcomes Res, Gainesville, FL 32611 USA
[7] Univ Florida, Coll Med, Dept Obstet & Gynecol, Gainesville, FL 32610 USA
来源：
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY | 2025年 / 36卷 / 02期
关键词：
Metabolomics; Reproducibility; Nextflow; Workflow; LC-MS; PEAK DETECTION; XCMS;
D O I：
10.1021/jasms.4c00364
中图分类号：
Q5 [生物化学];
学科分类号：
071010 ; 081704 ;
摘要：
Reproducibility in untargeted metabolomics data processing remains a significant challenge due to software limitations and the complex series of steps required. To address these issues, we developed Nextflow4MS-DIAL, a reproducible workflow for liquid chromatography-mass spectrometry (LC-MS) metabolomics data processing, validated with publicly available data from MetaboLights (MTBLS733). Nextflow4MS-DIAL automates LC-MS data processing to minimize human errors from manual data handling. The workflow supports software containerization, ensuring computational reproducibility and enabling collaborative research. Nextflow4MS-DIAL is compatible with any Unix-like system and supports multiple job schedulers, offering flexibility and ease of use. The Nextflow4MS-DIAL workflow is available under the permissive MIT license: https://github.com/Nextflow4Metabolomics/nextflow4ms-dial.
引用
收藏
页码：433 / 438
页数：6
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