代谢组学数据分析的生物信息学和化学信息学方法

Bio- and Chemoinformatics Approaches for Metabolomics Data Analysis.

作者信息

Witting Michael

机构信息

Research Unit Analytical BioGeoChemistry, Helmholtz Zentrum München - German Research Center for Environmental Health, Neuherberg, Germany.

Chair of Analytical Analytical Food Chemistry, Wissenschaftszentrum Weihenstephan für Ernährung, Landnutzung und Umwelt, Technische Universität München, Freising, Germany.

出版信息

Methods Mol Biol. 2018;1738:41-61. doi: 10.1007/978-1-4939-7643-0_4.

DOI:10.1007/978-1-4939-7643-0_4

PMID:29654582

Abstract

Metabolomics data analysis includes several repetitive tasks, including data sorting, calculation of exact masses or other physicochemical properties, or searching for identifiers in different databases. Several of these tasks can be automated using command line tools or short scripts in different scripting languages like Perl, Python, or R. This chapter presents simple solutions and short scripts written in R that can be used for the interaction with specific web services or for the calculation of physicochemical properties or molecular formulae.

摘要

代谢组学数据分析包括几个重复性任务，包括数据分类、精确质量或其他物理化学性质的计算，或在不同数据库中搜索标识符。这些任务中的几个可以使用命令行工具或不同脚本语言（如Perl、Python或R）编写的简短脚本实现自动化。本章介绍了用R编写的简单解决方案和简短脚本，可用于与特定网络服务交互或计算物理化学性质或分子式。