Mass spectrometry-based metabolomics. Sample preparation, data analysis, and related analytical approaches

Metabolomics refers to the study of small-molecule metabolites (e.g. fats, sugars, nuclear acids) within biological samples such as cells, tissues, biofluids or even whole organisms. It has been found to be applicable to a wide range of fields, including the study of gene function, toxicology, plant sciences, environmental analysis, cancer, clinical diagnostics, nutrition and the discrimination of organism genotypes to name but a few. The approach combines high-throughput sample analysis with computer-assisted multivariate pattern-recognition techniques. A major challenge in metabolomics is to address the extremely diverse and complex nature of the subject matter and both past and future progress in the field depends in large part on the use and evolution of analytical techniques and instrumentation, especially mass spectrometry. This chapter therefore focuses on outlining and discussing current thinking behind the most commonly used analytical methodologies as well as associated multivariate data processing techniques.