Nextflow4MS-DIAL：一种基于Nextflow的可重现工作流程，用于液相色谱-质谱代谢组学数据处理。
Nextflow4MS-DIAL: A Reproducible Nextflow-Based Workflow for Liquid Chromatography-Mass Spectrometry Metabolomics Data Processing.
作者信息
Du Xinsong, Dobrowolski Amanda, Brochhausen Mathias, Garrett Timothy J, Hogan William R, Lemas Dominick J
机构信息
Division of General Internal Medicine, Department of Medicine, Brigham and Women's Hospital, Boston, Massachusetts 02115, United States.
Department of Medicine, Harvard Medical School, Boston, Massachusetts 02115, United States.
出版信息
J Am Soc Mass Spectrom. 2025 Feb 5;36(2):433-438. doi: 10.1021/jasms.4c00364. Epub 2025 Jan 5.
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.
由于软件限制以及所需的一系列复杂步骤，非靶向代谢组学数据处理中的可重复性仍然是一项重大挑战。为了解决这些问题，我们开发了Nextflow4MS-DIAL，这是一种用于液相色谱-质谱（LC-MS）代谢组学数据处理的可重复工作流程，并使用来自MetaboLights（MTBLS733）的公开可用数据进行了验证。Nextflow4MS-DIAL可自动进行LC-MS数据处理，以最大限度减少手动数据处理中的人为错误。该工作流程支持软件容器化，确保计算的可重复性并促进合作研究。Nextflow4MS-DIAL与任何类Unix系统兼容，并支持多个作业调度程序，具有灵活性和易用性。Nextflow4MS-DIAL工作流程遵循宽松的MIT许可：https://github.com/Nextflow4Metabolomics/nextflow4ms-dial 。
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