Pattern recognition and biomarker validation using quantitative 1H-NMR-based metabolomics

The collection of global metabolic data and their interpretation (both spectral and biochemical) using modern spectroscopic techniques and appropriate statistical approaches, are known as 'metabolic profiling', 'metabonomics' or 'metabolomics'. This review addresses 1H-nuclear magnetic resonance (NMR)-based metabolomic principles and their application in biomedical science, with special emphasis on their potential in translational research in transplantation, oncology, and drug toxicity or discovery. Various steps in metabolomics analysis are described in order to illustrate the types of biological samples, their respective handling and preparation for 1H-NMR analysis; provide a rationale for using pattern-recognition techniques (spectral database concept) versus quantitative 1H-NMR-based metabolomics (metabolite database concept); and identify necessary technological and logistical future developments that will allow 1H-NMR-based metabolomics to become an established tool in biomedical research and patient care.