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Comparison of Gas Chromatography Coupled Time of Flight.pdf

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Comparison of Gas Chromatography Coupled Time of Flight

/JAFCPublished on Web 07/09/2009? 2009 American Chemical Society J. Agric. Food Chem. 2009, 57, 6899–6907 6899 DOI:10.1021/jf9019322 Comparison of Gas Chromatography-Coupled Time-of-Flight Mass Spectrometry and 1H Nuclear Magnetic Resonance Spectroscopy Metabolite Identification in White Wines from a Sensory Study Investigating Wine Body KIRSTEN SKOGERSON,? RON RUNNEBAUM,?, ) GERT WOHLGEMUTH,? JEFFREY DE ROPP,§ HILDEGARDE HEYMANN,? AND OLIVER FIEHN*,? ?Genome Center, University of California, 451 Health Sciences Drive, Davis, California 95616, ?Department of Viticulture and Enology, University of California, One Shields Avenue, Davis, California 95616, and §NMR Facility, University of California, Davis, California 95616. )Current address: Department of Chemical Engineering, University of California, One Shields Avenue, Davis, CA 95616 Metabolite profiles of white wines, including Chardonnay, Pinot gris, Riesling, Sauvignon blanc, and Viognier varieties, were determined using both gas chromatography-coupled time-of-flight mass spectrometry (GC-TOF-MS) and proton nuclear magnetic resonance spectroscopy (1H NMR). A total of 108 metabolites were identified by GC-TOF-MS, and 51 metabolites were identified by 1H NMR; the majority of metabolites identified include the most abundant compounds found in wine (ethanol, glycerol, sugars, organic acids, and amino acids). Compositional differences in these wines correlating to the wine sensory property “body”, or viscous mouthfeel, as scored by a trained panel were identified using partial least-squares (PLS) regression. Independently calculated GC- TOF-MS and NMR-based PLS models demonstrate potential for predictive models to replace expensive, time-consuming sensory panels. At the modeling stage, correlations between the measured and predicted values have coefficients of determination of 0.83 and 0.75 for GC-TOF- MS and 1H NMR, respectively. Additionally, the MS- and NMR-based models present new insights into the chemical basis