Determination of rice type by 1H NMR spectroscopy in combination with different chemometric tools

Journal of Chemometrics - Tập 28 Số 2 - Trang 83-92 - 2014
Yulia B. Monakhova1,2,3, Douglas N. Rutledge4, Andreas Roßmann5, Hans‐Ulrich Waiblinger6, Manuela Mahler2, Maren Ilse2, Thomas Kuballa2, Dirk W. Lachenmeier2,7
1Bruker Biospin GmbH, Silbersteifen, 76287 Rheinstetten, Germany
2Chemisches und Veterinäruntersuchungsamt (CVUA) Karlsruhe, Weissenburger Strasse 3, 76187 Karlsruhe, Germany
3Department of Chemistry, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, Russia
4AgroParisTech, 16 rue Claude Bernard, 75005 Paris, France
5Laboratorium für Stabile Isotope Isolab GmbH Woelkestrasse 9/I 85301 Schweitenkirchen Germany
6Chemisches und Veterinäruntersuchungsamt (CVUA) Freiburg, Bissierstraße 5, 79114 Freiburg, Germany
7Ministry of Rural Affairs and Consumer Protection, Kernerplatz 10, 70182 Stuttgart, Germany

Tóm tắt

A 400‐MHz 1H nuclear magnetic resonance (NMR) spectroscopy and multivariate data analysis were used in the context of food surveillance to discriminate 46 authentic rice samples according to type. It was found that the optimal sample preparation consists of preparing aqueous rice extracts at pH 1.9. For the first time, the chemometric method independent component analysis (ICA) was applied to differentiate clusters of rice from the same type (Basmati, non‐Basmati long‐grain rice, and round‐grain rice) and, to a certain extent, their geographical origin. ICA was found to be superior to classical principal component analysis (PCA) regarding the verification of rice authenticity. The chemical shifts of the principal saccharides and acetic acid were found to be mostly responsible for the observed clustering. Among classification methods (linear discriminant analysis, factorial discriminant analysis, partial least squares discriminant analysis (PLS‐DA), soft independent modeling of class analogy, and ICA), PLS‐DA and ICA gave the best values of specificity (0.96 for both methods) and sensitivity (0.94 for PLS‐DA and 1.0 for ICA). Hence, NMR spectroscopy combined with chemometrics could be used as a screening method in the official control of rice samples. Copyright © 2013 John Wiley & Sons, Ltd.

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Journal of Chemometrics

Tập 28 Số 2

83-92

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