Wine analysis by 1D and 2D NMR spectroscopy (original) (raw)
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Journal of AOAC International, 2016
To examine whether NMR analysis is a suitable method for the quantitative determination of wine components, an international collaborative trial was organized to evaluate the method according to the international regulations and guidelines of the German Institute for Standardization/International Organization for Standardization, AOAC INTERNATIONAL, the International Union of Pure and Applied Chemistry, and the International Organization of Vine and Wine. Sugars such as glucose; acids such as malic, acetic, fumaric, and shikimic acids (the latter two as minor components); and sorbic acid, a preservative, were selected for the exemplary quantitative determination of substances in wine. Selection criteria for the examination of sample material included different NMR spectral signal types (singlet and multiplet), as well as the suitability of the proposed substances for manual integration at different levels of challenge (e.g., interference as a result of the necessary suppression of a...
An exploratory chemometric study of1H NMR spectra of table wines
Journal of Chemometrics, 2006
In this paper an exploratory study of 40 table wines by proton nuclear magnetic resonance spectroscopy and chemometric region-selection methods is presented. Several components of wine have been identified and quantified. It is demonstrated how signal alignment procedures were utilized to compensate for pH effects in the NMR spectra prior to the chemometric data modeling. The analysis included region selection by interval partial least squares for regression to reference data obtained from infrared spectroscopy. Accurate calibration models to the contents of ethanol, glycerol, lactic acid, methanol and malic acid were established. For the more general combined glucose/fructose infrared reference backwards interval partial least squares was introduced for optimal interval selection in calibration. The aim of the paper is to show how pre-processing and region-selection methods can assist in interpretation and quantification of chemical shift multiplets in 1 H NMR spectra of complex biological systems. The extension to NMR metabolomics is straightforward.
Analytica Chimica Acta, 2002
In our work, the capacity of 1D and 2D 1 H and 13 C homo and heteronuclear nuclear magnetic resonance (NMR) experiments were examined for the characterization of amino acids and anthocyanins, the "minor" but important compounds of wine. The compositions of amino acids and anthocyanins influence the flavour of wines and their composition could be used to differentiate wines according to the vine variety, geographical origin and year of production. Anthocyanins are also the major components responsible for the red wine color and they have a wide range of biochemical and pharmacological effects such as antimicrobial and antioxidant activities. We use the signal intensities in 1D 1 H NMR spectra in the chemometric analysis of white wines from Slovenia. The use of signals of seven amino acids gives a good separation of wines according to the vine variety, while adding also the signal intensities of glycerol, butylene glycol and succinic acid, the separation of wines between the Coastal and continental part of Slovenia was achieved. By using 1D and 2D NMR experiments the reliable assignment of 1 H and 13 C resonances of anthocyanins, peonidine 3-glucoside, petunidine 3-glucoside, cyanidine 3-glucoside, delphinidine 3-glucoside and malvidine 3-glucoside in CD 3 OD was established, which will serve as a tool for the identification of a particular fraction in liquid chromatographic analysis.
Journal of Agricultural and Food Chemistry, 2003
High-performance ion chromatography exclusion, inductively coupled plasma emission spectroscopy, and nuclear magnetic resonance (NMR) measurements were carried out in combination with chemometrics on 33 wine samples coming from three Slovenian wine-growing regions and from Apulia (southern Italy). The chemometric classification of wines according to their geographical origin was obtained with a nearly 100% degree of achievement. The discriminating potential of the 1 H NMR and of the other analytical determinations has been estimated separately. The best prediction of wines has been obtained with NMR data.
Journal of Biomolecular Nmr, 2011
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.
Journal of Agricultural and Food Chemistry, 2001
Amino acids are minor compounds in wines, but they have a profound influence on wine quality, and amino acids composition can be used to differentiate wines according to the vine variety, geographical origin, and year of production. The NMR signals of amino acids in NMR spectra are overlapped by the signals of other compounds present and especially by the signals of dominant compounds such as water, ethanol, and glycerol. In this work we used 1D 1 H and 13 C, 2D homonuclear COSY, TOCSY, and 2D heteronuclear HSQC and HMQC pulse sequences, also with an incorporated WET pulse sequence element that allows the simultaneous suppression of several frequencies. Complete 1 H and 13 C NMR assignments for 17 amino acids commonly present in wine and of γ-aminobutyric acid at pH 3 have been achieved in wine sample of Sauvignon from the Coastal wine-growing region of Slovenia, vintage 1994.
Journal of Agricultural and Food Chemistry, 2013
Lambrusco is a Protected Designation of Origin (PDO) red wine of Modena (Italy) produced according to the production regulation (Decreto Ministeriale (DM) July 27, 2009; GU no. 184-187-188, 13/08/2009). Here the use of 1 H NMR spectroscopy as molecular fingerprints of several PDO Lambrusco wines was proposed to serve as indicators of authenticity and quality control. Application of partial least squares discriminant analysis (PLS-DA) revealed a good varietal discrimination by analyzing the low-frequency spectral region. This model explains 68.8% of the variance for the Y vector (classification factor: varietal source). In particular, the signals of 2,3-butanediol, lactic, succinic and malic acids, and threonine were found to be the most statistically significant variables in the model. These findings seem to be very promising in the attempt to extend the study to geographical discrimination.