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Synergistic effect of the simultaneous chemometric analysis of ¹H NMR spectroscopic and stable isotope (SNIF-NMR, ¹⁸O, ¹³C) data: application to wine analysis.

Research paper by Yulia B YB Monakhova, Rolf R Godelmann, Armin A Hermann, Thomas T Kuballa, Claire C Cannet, Hartmut H Schäfer, Manfred M Spraul, Douglas N DN Rutledge

Indexed on: 10 Jun '14Published on: 10 Jun '14Published in: Analytica Chimica Acta



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.