Metabolites are products of cellular processes that are found in organisms and body fluids. The sum of all metabolites are called the metabolome. Its composition varies with many factors like the developmental state of the organism, malnutrition or disease.
Metabolomics deals with the systematic investigation of body fluids like urine, blood or cell liquids or even whole organs and organisms. The metabolome is regarded as a chemical fingerprint of the organism that can be exploited as a diagnostic tool for disease recognition or for studying the effect of chemicals or drugs on the organism. NMR spectroscopy is one of the main techniques employed in metabolomics studies, because of the manifold of signals that can be detected over a large dynamic range of several orders of magnitude and the inherent quantification of metabolites by spectral integration. Hundreds of components and their variation between different samples can be analysed in a few minutes/hours with high accuracy in a non-destructive way. As a non-targeted approach, all sufficiently concentrated metabolites with hydrogen atoms contribute to the spectrum. NMR therefore can be used as a non-invasive technique in vitro and in vivo that provides metabolic information otherwise lost upon extraction. Univariate und multivariate statistical (e.g. principal component analysis) analyses are mandatory to manage the large data volume generated during experiments with the representative high number of samples.