Comparison of gas chromatography-coupled time-of-flight mass spectrometry and1H nuclear magnetic resonance spectroscopy metabolite identification in white wines from a sensory study investigating wine body

Kirsten Skogerson, R. O N Runnebaum, Gert Wohlgemuth, Jeefrey De Ropp, Hildegarde Heymann, Oliver Fiehn

Research output: Contribution to journalArticle

56 Citations (Scopus)

Abstract

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 GCTOF-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-TOFMS and 1H NMR, respectively. Additionally, the MS- and NMR-based models present new insights into the chemical basis for wine mouthfeel properties.

Original languageEnglish (US)
Pages (from-to)6899-6907
Number of pages9
JournalJournal of Agricultural and Food Chemistry
Volume57
Issue number15
DOIs
StatePublished - Aug 12 2009

Fingerprint

Wine
white wines
Metabolites
Gas chromatography
Gas Chromatography
Nuclear magnetic resonance spectroscopy
Mass spectrometry
nuclear magnetic resonance spectroscopy
wines
Mass Spectrometry
Magnetic Resonance Spectroscopy
gas chromatography
Nuclear magnetic resonance
mass spectrometry
metabolites
mouthfeel
least squares
Least-Squares Analysis
Sugar Acids
protons

Keywords

  • GC-TOF-MS
  • Metabolite profiling
  • Mouthfeel
  • NMR
  • Sensory modeling
  • Wine body

ASJC Scopus subject areas

  • Agricultural and Biological Sciences(all)
  • Chemistry(all)

Cite this

Comparison of gas chromatography-coupled time-of-flight mass spectrometry and1H nuclear magnetic resonance spectroscopy metabolite identification in white wines from a sensory study investigating wine body. / Skogerson, Kirsten; Runnebaum, R. O N; Wohlgemuth, Gert; De Ropp, Jeefrey; Heymann, Hildegarde; Fiehn, Oliver.

In: Journal of Agricultural and Food Chemistry, Vol. 57, No. 15, 12.08.2009, p. 6899-6907.

Research output: Contribution to journalArticle

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