Nontargeted NMR Analysis To Rapidly Detect Hazardous Substances in Alcoholic Beverages
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Nuclear magnetic resonance spectroscopy is introduced for the analysis of alcoholic beverages in the context of governmental health and safety control. For sample preparation of all types of alcoholic beverages, only addition of buffer is required as single step. To detect potentially unsafe samples especially in the context of unrecorded alcohol (i.e., illegally or informally produced alcohol), a nontargeted approach based on principal component analysis (PCA) was applied. The PCA scores plot of 304 samples clearly shows seven conspicuous samples with highly divergent scores from the rest of the samples. These samples contained hazardous substances such as diethyl phthalate or polyhexamethyleneguanidine, as well as extremely high concentrations of methanol or ethyl carbamate. In addition to the nontargeted approach, partial least squares regression allowed us to quantify several parameters such as methanol, higher alcohols, 2-phenyl alcohol and ethyl acetate with high correlation to gas chromatographic reference analysis (R 2 = 0.92−0.98).
KeywordsNuclear Magnetic Resonance Partial Little Square Nuclear Magnetic Resonance Spectrum Alcoholic Beverage Partial Little Square Regression
We are grateful to a combined DAAD (German Academic Exchange Service) and the Ministry of Education and Science of the Russian Federation grant (No. 126.96.36.199/9033) for the financial support to Yu.B.M. The authors warmly thank Hannelore Heger for the excellent technical assistance. H. Schäfer and E. Humpfer (Bruker BioSpin, Rheinstetten, Germany) are thanked for their help in establishing the 1H NMR method.
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