Bioinformatics can boost metabolomics research

•Computational metabolomics enables high throughput metabolite profiling.•Computational metabolomics enables high throughput metabolite annotation.•Standardization of computational workflows provides reproducible data analysis.

Metabolomics is the modern term for the field of small molecule research in biology and biochemistry. Currently, metabolomics is undergoing a transition where the classic analytical chemistry is combined with modern cheminformatics and bioinformatics methods, paving the way for large-scale data analysis. We give some background on past developments, highlight current state-of-the-art approaches, and give a perspective on future requirements.