Abstract
Metabolomics is the systematic study of all the metabolites present within a biological system. Various analytical techniques are needed to achieve a higher coverage of the metabolites. The application of mass spectrometry (MS) in metabolomics has increased exponentially since the discovery and development of electrospray ionization and matrix-assisted laser desorption–ionization techniques. Significant advances have also occurred in separation-based MS techniques (gas chromatography–mass spectrometry (GC–MS), liquid chromatography–mass spectrometry (LC–MS), capillary electrophoresis–mass spectrometry, and ion mobility–mass spectrometry) and separation-free MS techniques (direct infusion–mass spectrometry, matrix-assisted laser desorption–ionization–mass spectrometry, mass spectrometry imaging, and direct analysis in real-time mass spectrometry) in the past decades. In this chapter, various advances in metabolomic techniques and the basics of different software, such as preprocessing software, such as eXtensible Chromatographic Mass Spectrometry (XCMS) and MZmine; data analytical software, such as MetaboAnalyst and soft independent modeling of class analogy (SIMCA); as well as software for metabolite identification, such as METLIN, used in metabolomics are described.
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