caa a22 4500 445324937 CHVBK 20180317142717.0 cr unu---uuuuu 170323e20110401xx s 000 0 eng 10.1007/s10858-011-9487-3 doi (NATIONALLICENCE)springer-10.1007/s10858-011-9487-3 Metabolic characterization of Palatinate German white wines according to sensory attributes, varieties, and vintages using NMR spectroscopy and multivariate data analyses [Elektronische Daten] [Kashif Ali, Federica Maltese, Reinhard Toepfer, Young Choi, Robert Verpoorte] 1H NMR (nuclear magnetic resonance spectroscopy) has been used for metabolomic analysis of ‘Riesling' and ‘Mueller-Thurgau' white wines from the German Palatinate region. Diverse two-dimensional NMR techniques have been applied for the identification of metabolites, including phenolics. It is shown that sensory analysis correlates with NMR-based metabolic profiles of wine. 1H NMR data in combination with multivariate data analysis methods, like principal component analysis (PCA), partial least squares projections to latent structures (PLS), and bidirectional orthogonal projections to latent structures (O2PLS) analysis, were employed in an attempt to identify the metabolites responsible for the taste of wine, using a non-targeted approach. The high quality wines were characterized by elevated levels of compounds like proline, 2,3-butanediol, malate, quercetin, and catechin. Characterization of wine based on type and vintage was also done using orthogonal projections to latent structures (OPLS) analysis. ‘Riesling' wines were characterized by higher levels of catechin, caftarate, valine, proline, malate, and citrate whereas compounds like quercetin, resveratrol, gallate, leucine, threonine, succinate, and lactate, were found discriminating for ‘Mueller-Thurgau'. The wines from 2006 vintage were dominated by leucine, phenylalanine, citrate, malate, and phenolics, while valine, proline, alanine, and succinate were predominantly present in the 2007 vintage. Based on these results, it can be postulated the NMR-based metabolomics offers an easy and comprehensive analysis of wine and in combination with multivariate data analyses can be used to investigate the source of the wines and to predict certain sensory aspects of wine. The Author(s), 2011 Nuclear magnetic resonance metabolomics nationallicence Wine sensory attributes nationallicence Multivariate data analysis nationallicence Wine types nationallicence Vintages nationallicence Phenolics nationallicence Ali Kashif Division of Pharmacognosy, Section Metabolomics, Institute of Biology, Leiden University, 2333 CC, Leiden, The Netherlands aut Maltese Federica Division of Pharmacognosy, Section Metabolomics, Institute of Biology, Leiden University, 2333 CC, Leiden, The Netherlands aut Toepfer Reinhard Julius Kuehn Institute (JKI), Federal Research Centre for Cultivated Plants, Institute for Grapevine Breeding Geilweilerhof, 76833, Siebeldingen, Germany aut Choi Young Division of Pharmacognosy, Section Metabolomics, Institute of Biology, Leiden University, 2333 CC, Leiden, The Netherlands aut Verpoorte Robert Division of Pharmacognosy, Section Metabolomics, Institute of Biology, Leiden University, 2333 CC, Leiden, The Netherlands aut Journal of Biomolecular NMR Springer Netherlands 49/3-4(2011-04-01), 255-266 0925-2738 49:3-4<255 2011 49 10858 https://doi.org/10.1007/s10858-011-9487-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10858-011-9487-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ali Kashif Division of Pharmacognosy, Section Metabolomics, Institute of Biology, Leiden University, 2333 CC, Leiden, The Netherlands aut NATIONALLICENCE 700 1- Maltese Federica Division of Pharmacognosy, Section Metabolomics, Institute of Biology, Leiden University, 2333 CC, Leiden, The Netherlands aut NATIONALLICENCE 700 1- Toepfer Reinhard Julius Kuehn Institute (JKI), Federal Research Centre for Cultivated Plants, Institute for Grapevine Breeding Geilweilerhof, 76833, Siebeldingen, Germany aut NATIONALLICENCE 700 1- Choi Young Division of Pharmacognosy, Section Metabolomics, Institute of Biology, Leiden University, 2333 CC, Leiden, The Netherlands aut NATIONALLICENCE 700 1- Verpoorte Robert Division of Pharmacognosy, Section Metabolomics, Institute of Biology, Leiden University, 2333 CC, Leiden, The Netherlands aut NATIONALLICENCE 773 0- Journal of Biomolecular NMR Springer Netherlands 49/3-4(2011-04-01), 255-266 0925-2738 49:3-4<255 2011 49 10858 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer