Computational Strategies for Biological Interpretation of Metabolomics Data

Biological interpretation of metabolomics data relies on two basic steps: metabolite identification and functional analysis. These two steps need to be applied in a coordinated manner to enable effective data understanding. The focus of this chapter is to introduce the main computational concepts and workflows during this process. After a general overview of the field, three sections will be presented: the first section will introduce the main computational methods and bioinformatics tools for metabolite identification using spectra from common analytical platforms; the second section will focus on introducing major bioinformatics approaches for functional enrichment analysis of metabolomics data; and the last section will discuss the three main workflows in current metabolomics studies, including the chemometrics approach, the metabolic profiling approach and the more recent chemo-enrichment analysis approach. The chapter ends with summary and future perspectives on computational metabolomics.