title: Synergistic effect of the simultaneous chemometric analysis of ¹H NMR spectroscopic and stable isotope (SNIF-NMR, ¹⁸O, ¹³C) data: application to wine analysis.
abstract: It is known that (1)H NMR spectroscopy represents a good tool for predicting the grape variety, the geographical origin, and the year of vintage of wine. In the present study we have shown that classification models can be improved when (1)H NMR profiles are fused with stable isotope (SNIF-NMR, (18)O, (13)C) data. Variable selection based on clustering of latent variables was performed on (1)H NMR data. Afterwards, the combined data of 718 wine samples from Germany were analyzed using linear discriminant analysis (LDA), partial least squares-discriminant analysis (PLS-DA), factorial discriminant analysis (FDA) and independent components analysis (ICA). Moreover, several specialized multiblock methods (common components and specific weights analysis (ComDim), consensus PCA and consensus PLS-DA) were applied to the data. The best improvement in comparison with (1)H NMR data was obtained for prediction of the geographical origin (up to 100% for the fused data, whereas stable isotope data resulted only in 60-70% correct prediction and (1)H NMR data alone in 82-89% respectively). Certain enhancement was obtained also for the year of vintage (from 88 to 97% for (1)H NMR to 99% for the fused data), whereas in case of grape varieties improved models were not obtained. The combination of (1)H NMR data with stable isotope data improves efficiency of classification models for geographical origin and vintage of wine and can be potentially used for other food products as well.
authors.affiliation: Chemisches und Veterinäruntersuchungsamt (CVUA) Karlsruhe, Weissenburger Strasse 3, Karlsruhe 76187, Germany; Bruker Biospin GmbH, Silberstreifen, Rheinstetten 76287, Germany; Department of Chemistry, Saratov State University, Astrakhanskaya Street 83, Saratov 410012, Russia. Electronic address: yul-monakhova@mail.ru.
authors.forename: Yulia B
authors.initials: YB
authors.lastname: Monakhova
authors.affiliation: Chemisches und Veterinäruntersuchungsamt (CVUA) Karlsruhe, Weissenburger Strasse 3, Karlsruhe 76187, Germany.
authors.forename: Rolf
authors.initials: R
authors.lastname: Godelmann
authors.affiliation: Landesuntersuchungsamt -Institut für Lebensmittelchemie und Arzneimittelprüfung, Emy-Roeder-Straße 1, Mainz 55129, Germany.
authors.forename: Armin
authors.initials: A
authors.lastname: Hermann
authors.affiliation: Chemisches und Veterinäruntersuchungsamt (CVUA) Karlsruhe, Weissenburger Strasse 3, Karlsruhe 76187, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Kuballa
authors.affiliation: Bruker Biospin GmbH, Silberstreifen, Rheinstetten 76287, Germany.
authors.forename: Claire
authors.initials: C
authors.lastname: Cannet
authors.affiliation: Bruker Biospin GmbH, Silberstreifen, Rheinstetten 76287, Germany.
authors.forename: Hartmut
authors.initials: H
authors.lastname: Schäfer
authors.affiliation: Bruker Biospin GmbH, Silberstreifen, Rheinstetten 76287, Germany.
authors.forename: Manfred
authors.initials: M
authors.lastname: Spraul
authors.affiliation: AgroParisTech, UMR 1145, Ingénierie Procédés Aliments, 16 rue Claude Bernard, Paris F-75005, France.
authors.forename: Douglas N
authors.initials: DN
authors.lastname: Rutledge
mesh_terms: D066244:Proton Magnetic Resonance Spectroscopy; D014920:Wine / Q000032:analysis*
keywords: Chemometrics; Data fusion; German wine; Nuclear magnetic resonance; Stable isotope analysis; Wine authentication