Artículos de revistas
Classification Of Brazilian Vinegars According To Their 1h Nmr Spectra By Pattern Recognition Analysis
Registro en:
Lwt - Food Science And Technology. , v. 42, n. 9, p. 1455 - 1460, 2009.
236438
10.1016/j.lwt.2009.05.008
2-s2.0-67349286528
Autor
Boffo E.F.
Tavares L.A.
Ferreira M.M.C.
Ferreira A.G.
Institución
Resumen
This work describes using 1H NMR data and pattern recognition analysis to classify vinegars. Vinegar authenticity is linked to raw ingredient source and manufacturing conditions. Application of PCA and HCA methods resulted in the natural clustering of the samples according to the raw material used. Wine vinegars were characterized by a high concentration of ethyl acetate, glycerol, methanol and tartaric acid, while glycerol and ethyl acetate signals were not visible in alcohol/agrin vinegars. Apple vinegars showed to be richer in alanine. The KNN, SIMCA and PLS-DA methods were used to build predictive models for classification of vinegar type wine, apple and alcohol/agrin (27 samples - 22 as training set). The models were tested using an independent set (5 samples), no samples were wrongly classified. Validated models were used to predict the class of 21 commercial samples, which, as expected, were correctly classified. Eight commercial vinegars (honey, orange, pineapple and rice) were discriminated from these samples using PCA method. Honey vinegars did not present ethanol signals and pineapple vinegars presented the largest amount of tartaric acid. Rice and orange vinegars are richer in lactic acid and did not present the methanol signal. Alanine signals were not visible in orange vinegars. © 2009 Elsevier Ltd. All rights reserved. 42 9 1455 1460 Alan, T.M., Alan, M.K., Chemometric analysis of NMR spectroscopy data: a review (2005) Annual Reports on NMR Spectroscopy, 54, pp. 41-80 Alcantara, G.B., Honda, N.K., Ferreira, M.M.C., Ferreira, A.G., Chemometric analysis applied in 1H HR-MAS NMR and FT-IR data for chemotaxonomic distinction of intact lichen samples (2007) Analytica Chimica Acta, 595, pp. 3-8 Beckonert, O., Bollard, M.E., Ebbels, T.M.D., Keun, H.C., Antti, H., Holmes, E., NMR-based metabonomic toxicity classification: hierarchical cluster analysis and k-nearest-neighbor approaches (2003) Analytica Chimica Acta, 490, pp. 3-15 Beebe, K.R., Pell, R.J., Seasholtz, M.B., (1998) Chemometrics: A practical guide, , John Wiley & Sons, New York Boffo, E.F., Ferreira, A.G., Determinação da origem biossintética de ácido acético através da técnica SNIF-NMR (2006) Química Nova, 29, pp. 456-458 Brereton, R.G., (2002) Chemometrics: Data analysis for the laboratory and chemical plant, , John Wiley & Sons, Chichester Caligiani, A., Acquotti, D., Palla, G., Bocchi, V., Identification and quantification of the main organic components of vinegars by high resolution 1H NMR spectroscopy (2007) Analytica Chimica Acta, 585, pp. 110-119 Chen, Y., Zhu, S.B., Xie, M.Y., Nie, S.P., Liu, W., Li, C., Quality control and original discrimination of Ganoderma lucidum based on high-performance liquid chromatographic fingerprints and combined chemometrics methods (2008) Analytica Chimica Acta, 623, pp. 146-156 Consonni, R., Cagliani, L.R., Geographical characterization of polyfloral and acacia honeys by nuclear magnetic resonance and chemometrics (2008) Journal of Agricultural and Food Chemistry, 56, pp. 6873-6880 Consonni, R., Cagliani, L.R., Benevelli, F., Spraul, M., Humpfer, E., Stocchero, M., NMR and chemometric methods: a powerful combination for characterization of balsamic and traditional balsamic vinegar of Modena (2008) Analytica Chimica Acta, 611, pp. 31-40 Defernez, M., Cololquhoun, I.J., Factors affecting the robustness of metabolite fingerprinting using 1H NMR spectra (2003) Phytochemistry, 62, pp. 1009-1017 García-Parrilla, M.A., González, G.A., Heredia, F.J., Troncoso, A.M., Differentiation of wine vinegars based on phenolic composition (1997) Journal of Agricultural and Food Chemistry, 45, pp. 3487-3492 Hermann, A., Determination of D/H isotope ratio in acetic acid from vinegars and pickled products by 2H-NMR-spectroscopy (2001) European Food Research and Technology, 212, pp. 683-686 Jalali-Heravi, M., Masoum, S., Shahbazikhah, P., Simulation of 13C nuclear magnetic resonance spectra of lignin compounds using principal component analysis and artificial neural networks (2004) Journal of Magnetic Resonance, 171, pp. 176-185 Le Gall, G., Puaud, M., Colquhoun, I.J., Discrimination between orange juice and pulp wash by 1H nuclear magnetic resonance spectroscopy: identification of marker compounds (2001) Journal of Agricultural and Food Chemistry, 49, pp. 580-588 Lindner, P., Bermann, E., Gamarnik, B., Characterization of citrus honey by deuterium NMR (1996) Journal of Agricultural and Food Chemistry, 44, pp. 139-140 Lindon, J.C., Holmes, E., Nicholson, J.K., Pattern recognition methods and applications in biomedical magnetic resonance (2001) Progress in Nuclear Magnetic Resonance Spectroscopy, 39, pp. 1-4 Martin, G.J., Guillou, C., Martin, M.L., Cabanis, M.T., Tep, Y., Aerny, J., Natural factors of isotope fractionation and the characterization of wines (1988) Journal of Agricultural and Food Chemistry, 36, pp. 316-322 Martin, G.J., Zhang, B.L., Naulet, N., Martin, M.L., Deuterium transfer in the bioconversion of glucose to ethanol studied by specific isotope labeling at the natural abundance level (1986) Journal of the American Chemical Society, 108, pp. 5116-5122 Masoum, S., Bouveresse, D.J.-R., Vercauteren, J., Jalali-Heravi, M., Rutledge, D.N., Discrimination of wines based on 2D NMR spectra using learning vector quantization neural networks and partial least squares discriminant analysis (2006) Analytica Chimica Acta, 558, pp. 144-149 Massart, D.L., Vandeginste, B.G.M., Deming, S.M., Michotte, Y., Kaufman, L., (2001) Data handling in science and technology, , Elsevier, Amsterdam Natera, R., Castro, R., García-Moreno, M.V., Hernández, M.J., García-Barroso, C., Chemometric studies of vinegars from different raw materials and processes of production (2003) Journal of Agricultural and Food Chemistry, 51, pp. 3345-3351 Nouwen, J., Lindgren, F., Hansen, B., Karcher, W., Verhaar, H.J.M., Hermens, J.L.M., Classification of environmentally occurring chemicals using structural fragments and PLS discriminant analysis (1997) Environmental Science & Technology, 31, pp. 2313-2318 Ogrinc, N., Kosir, I.J., Spangenberg, J.E., Kidric, J., The application of NMR methods for detection of adulteration of wines, fruit juices, and olive oil. A review (2003) Analytical and Bioanalytical Chemistry, 76, pp. 424-430 Pupin, A.M., Dennis, M.J., Parker, I., Kelly, S., Bigwood, T., Toledo, M.C.F., Use of isotopic analyses to determine the authenticity of Brazilian orange juice (Citrus sinensis) (1998) Journal of Agricultural and Food Chemistry, 46, pp. 1369-1373 Remaud, G., Guillou, C., Vallet, C., Martin, G.J., A coupled NMR and MS isotopic method for the authentication of natural vinegars (1992) Fresenius' Journal of Analytical Chemistry, 342, pp. 457-461 Tavares, L.A., Ferreira, A.G., Ferreira, M.M.C., Correa, A., Mattoso, L.H., Analysis of blends of raw coffees of Arabica and Robusta varieties by 1H NMR and chemometric methods (2005) Magnetic Resonance in Food Science, pp. 80-88