使用 OpenMS 进行代谢组学数据处理。

Metabolomics Data Processing Using OpenMS.

机构信息

Applied Bioinformatics Group, University of Tübingen, Tübingen, Germany.

Biomolecular Interactions, Max Planck Institute for Developmental Biology, Tübingen, Germany.

出版信息

Methods Mol Biol. 2020;2104:49-60. doi: 10.1007/978-1-0716-0239-3_4.

DOI:10.1007/978-1-0716-0239-3_4

PMID:31953812

Abstract

This chapter describes the open-source tool suite OpenMS. OpenMS contains more than 180 tools which can be combined to build complex and flexible data-processing workflows. The broad range of functionality and the interoperability of these tools enable complex, complete, and reproducible data analysis workflows in computational proteomics and metabolomics. We introduce the key concepts of OpenMS and illustrate its capabilities with a complete workflow for the analysis of untargeted metabolomics data, including metabolite quantification and identification.

摘要

本章介绍了开源工具套件 OpenMS。OpenMS 包含了 180 多个工具，可以组合在一起构建复杂灵活的数据处理工作流程。这些工具的广泛功能和互操作性使计算蛋白质组学和代谢组学中的复杂、完整和可重复的数据分析工作流程成为可能。我们介绍了 OpenMS 的关键概念，并通过一个完整的非靶向代谢组学数据分析工作流程（包括代谢物定量和鉴定）来说明其功能。