Bio- and chemoinformatics approaches for metabolomics data analysis

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.