A novel approach to assess the quality and authenticity of Scotch Whisky based on gas chromatography coupled to high resolution mass spectrometry

作者：Michal Stupák, Ian D. Goodall, Monika Tomaniová, Jana Pulkrábová, Jana Hajšlová · 发表于：Analytica Chimica Acta · 年份：2018 · DOI：10.1016/j.aca.2018.09.017 · 被引用次数：81 · 研究领域：Fermentation and Sensory Analysis、Spectroscopy and Chemometric Analyses、Metabolomics and Mass Spectrometry Studies

Whisky is one of the most popular spirit drinks in the world. Unfortunately, this highly valued commodity is vulnerable to fraud. To detect fraudulent practices and document quality parameters, a number of laboratory tests based on various principles including chromatography and spectroscopy have been developed. In most cases, the analytical methods are based on targeted screening strategies. Non-targeted screening (metabolomics fingerprinting) of (semi)volatile substances was used in our study. Following the pre-concentration of these compounds, either by solid phase microextraction (SPME) or by ethyl acetate extraction, gas chromatography (GC) coupled to tandem mass spectrometry (Q-TOF mass analyser) was employed. Unsupervised principal component analysis (PCA) and supervised partial least squares discriminant analysis (PLS-DA) were used for evaluation of data obtained by analysis of a unique set of 171 authentic whisky samples provided by the Scotch Whisky Research Institute. Very good separation of malt whiskies according to the type of cask in which they were matured (bourbon versus bourbon and wine) was achieved, and significant ´markers' for bourbon and wine cask maturation, such as N-(3-methylbutyl) acetamide and 5-oxooxolane-2-carboxylic acid, were identified. Subsequently, the unique sample set was used to construct a statistical model for distinguishing malt and blended whiskies. In the final phase, 20 fake samples were analysed and the data processed in the same w...