+This book aims to provide a concise and yet complete overview of data analysis in metabolomics, concentrating on nuclear magnetic resonance and mass spectrometry, the two dominant detection techniques in the area. Like all -omics sciences, metabolomics is a multidisciplinary field encompassing biology, chemistry, computer science, statistics and data analysis. DNA and proteins, related to genomics and proteomics, respectively, in a sense, are much simpler to measure than metabolites: they consist of sequences of letters from alphabets with limited numbers of letters. Metabolites cannot be enumerated in this way, and show a much bigger diversity in chemical and physical properties. This implies that different analytical techniques are necessary to obtain a complete picture of the metabolome of a biological system. The choice of analytical technique determines to a large extent what is measured, and some knowledge of the underlying (analytical) chemistry is more important than in transcriptomics, for example. This large variability in chemical structure and analytics also leads to a data processing pipeline that is much more diverse than what we see in other omics sciences and has to be adapted for each experiment to the analytical techniques and to the experimental protocol used. In that sense, metabolomics is not only a science but also somewhat of an “art”.
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