title: Classification of German white wines with certified brand of origin by multielement quantitation and pattern recognition techniques.
abstract: A procedure is proposed for the determination of the authenticity of white wines from four German wine-growing regions (Baden, Rheingau, Rheinhessen, and Pfalz) based on their content of some major, trace, and ultratrace elements. One hundred and twenty-seven white wine samples possessing a certificate of origin, all of the 2000 vintage, were analyzed. The concentrations of 13 elements (Li, B, Mg, Ca, V, Mn, Co, Fe, Zn, Rb, Sr, Cs, and Pb) were determined in wine diluted 1:20 by sector field inductively coupled plasma mass spectrometry (SF-ICP-MS). Indium was routinely used as internal standard. Supervised pattern recognition techniques such as discriminant analysis and classification trees were applied for the interpretation of the data. A quadratic discriminant analysis (QDA) allowed the four regions to be discriminated with 83% accuracy when using only eight variables (Li, B, Mg, Fe, Zn, Sr, Cs, and Pb), and the prediction ability for classifying new samples was 76%. By use of a second method, a decision tree, the classification of samples coming from the four regions could be performed with an accuracy of 84% when only four elements were used: Li (very low in samples from Baden), Zn (abnormally low in the samples from the Rheingau), and Mg and Sr (both important for the differentiation between Pfalz and Rheinhessen samples). For this method, the prediction ability was only 74% in the identification of unknown samples. The robustness of the QDA model was not good enough, and therefore the tree is better recommended for the classification of new wine samples from these areas of German wine production.
authors.affiliation: Institute of Spectrochemistry and Applied Spectroscopy, Bunsen-Kirchhoff-Strasse 11, D-44139 Dortmund, Germany. castineira@isas-dortmund.de
authors.forename: Maria del Mar
authors.initials: Mdel M
authors.lastname: Castiñeira Gómez
authors.forename: Ingo
authors.initials: I
authors.lastname: Feldmann
authors.forename: Norbert
authors.initials: N
authors.lastname: Jakubowski
authors.forename: Jan T
authors.initials: JT
authors.lastname: Andersson
mesh_terms: D005858:Germany; D013058:Mass Spectrometry; D008670:Metals / Q000032:analysis*; D012680:Sensitivity and Specificity; D014920:Wine / Q000032:analysis* / Q000145:classification*
chemical_list: D008670:Metals