Mendes Ana, Havelund Jesper Foged, Lemvig Jonas, Schwämmle Veit, Færgeman Nils J
Department of Biochemistry and Molecular Biology, University of Southern Denmark, Odense M, 5230, Denmark.
Bioinformatics. 2024 Jul 17;40(7). doi: 10.1093/bioinformatics/btae459.
The post-processing and analysis of large-scale untargeted metabolomics data face significant challenges due to the intricate nature of correction, filtration, imputation, and normalization steps. Manual execution across various applications often leads to inefficiencies, human-induced errors, and inconsistencies within the workflow.
Addressing these issues, we introduce MetaboLink, a novel web application designed to process LC-MS metabolomics datasets combining established methodologies and offering flexibility and ease of implementation. It offers visualization options for data interpretation, an interface for statistical testing, and integration with PolySTest for further tests and with VSClust for clustering analysis.
Fully functional tool is publicly available at https://computproteomics.bmb.sdu.dk/Metabolomics/. The source code is available at https://github.com/anitamnd/MetaboLink and a detailed description of the app can be found at https://github.com/anitamnd/MetaboLink/wiki. A tutorial video can be found at https://youtu.be/ZM6j10S6Z8Q.
Supplementary data are available at Bioinformatics online.
由于校正、过滤、插补和归一化步骤的复杂性，大规模非靶向代谢组学数据的后处理和分析面临重大挑战。在各种应用中手动执行往往会导致工作流程效率低下、人为错误和不一致性。
为了解决这些问题，我们引入了MetaboLink，这是一个新颖的网络应用程序，旨在处理液相色谱-质谱联用代谢组学数据集，结合了既定方法，并提供了灵活性和易于实施的特点。它为数据解释提供可视化选项，为统计测试提供接口，并与PolySTest集成以进行进一步测试，与VSClust集成以进行聚类分析。
补充数据可在《生物信息学》在线版上获取。
