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

页码：433 / 438

页数：6

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