title: Chemical Diversity and Complexity of Scotch Whisky as Revealed by High-Resolution Mass Spectrometry.
abstract: Scotch Whisky is an important product, both culturally and economically. Chemically, Scotch Whisky is a complex mixture, which comprises thousands of compounds, the nature of which are largely unknown. Here, we present a thorough overview of the chemistry of Scotch Whisky as observed by Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS). Eighty-five whiskies, representing the majority of Scotch Whisky produced and sold, were analyzed by untargeted high-resolution mass spectrometry. Thousands of chemical formulae were assigned for each sample based on parts-per-billion mass accuracy of FT-ICR MS spectra. For the first time, isotopic fine structure analysis was used to confirm the assignment of high molecular weight CHOS species in Scotch Whisky. The assigned spectra were compared using a number of visualization techniques, including van Krevelen diagrams, double bond equivalence (DBE) plots, as well as heteroatomic compound class distributions. Additionally, multivariate analysis, including PCA and OPLS-DA, was used to interpret the data, with key compounds identified for discriminating between types of whisky (blend or malt) or maturation wood type. FT-ICR MS analysis of Scotch Whisky was shown to be of significant potential in further understanding of the complexity of mature spirit drinks and as a tool for investigating the chemistry of the maturation processes. Graphical Abstract ᅟ.
authors.affiliation: EaStCHEM, School of Chemistry, University of Edinburgh, Joseph Black Building, Edinburgh, EH9 3FJ, UK.
authors.forename: Will
authors.initials: W
authors.lastname: Kew
authors.affiliation: The Scotch Whisky Research Institute, The Robertson Trust Building, Research Avenue North, Riccarton, Edinburgh, EH14 4AP, UK.
authors.forename: Ian
authors.initials: I
authors.lastname: Goodall
authors.affiliation: EaStCHEM, School of Chemistry, University of Edinburgh, Joseph Black Building, Edinburgh, EH9 3FJ, UK. david.clarke@ed.ac.uk.
authors.forename: David
authors.initials: D
authors.lastname: Clarke
authors.affiliation: EaStCHEM, School of Chemistry, University of Edinburgh, Joseph Black Building, Edinburgh, EH9 3FJ, UK. dusan.uhrin@ed.ac.uk.
authors.forename: Dušan
authors.initials: D
authors.lastname: Uhrín
keywords: CHOS species; Complex mixture; FT-ICR MS; Maturation; Multivariate analysis; Scotch Whisky