title: Nuclear magnetic resonance metabonomics: methods for drug discovery and development.
abstract: Nuclear magnetic resonance (NMR)-based metabonomics is gaining popularity in drug discovery and development and in academia in a variety of settings, ranging from toxicology, preclinical, and clinical approaches to nutrition research, studies on microorganisms, and research on plants. This chapter focuses on the basic steps in a metabonomics study and emphasizes experience and lessons learned in our lab where we focused on metabonomic analyses of plant extracts, cell lines, and a variety of animal tissues and biofluids. We emphasize that a comprehensive and suitable study design is pivotal for a correct biological interpretation of the results, as well as highly controlled experimental conditions. Sample preparation and NMR protocols are detailed for a wide range of sample types. We discuss alternative data processing strategies and considerations for a general data analysis approach, paying particular attention to the statistical interpretation and validation of the results while also highlighting approaches to avoid possible pitfalls resulting from systematic and random errors. A tutorial written for the R statistical package and other small utilities are available from the authors upon request.
authors.affiliation: Pharmaceutical Research Institute, Bristol-Myers Squibb, Princeton, NJ, USA.
authors.forename: Karl-Heinz
authors.initials: KH
authors.lastname: Ott
authors.forename: Nelly
authors.initials: N
authors.lastname: Aranibar
mesh_terms: D000818:Animals; D001800:Blood Specimen Collection / Q000379:methods; D003627:Data Interpretation, Statistical; D015195:Drug Design; D004847:Epithelial Cells / Q000378:metabolism; D005243:Feces / Q000737:chemistry; D022781:Hepatocytes / Q000378:metabolism; D006801:Humans; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D010936:Plant Extracts / Q000032:analysis* / Q000302:isolation & purification; D018515:Plant Leaves / Q000378:metabolism; D025341:Principal Component Analysis / Q000379:methods; D051381:Rats; D012984:Software; D014020:Tissue Extracts / Q000032:analysis* / Q000302:isolation & purification; D014556:Urine / Q000737:chemistry; D003313:Zea mays / Q000254:growth & development / Q000378:metabolism
chemical_list: D010936:Plant Extracts; D014020:Tissue Extracts