期刊
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
卷 28, 期 1, 页码 200-213出版社
SPRINGER
DOI: 10.1007/s13361-016-1513-y
关键词
Scotch Whisky; FT-ICR MS; Complex mixture; CHOS species; Maturation; Multivariate analysis
资金
- Scotch Whisky Research Institute
- BBSRC [BB/L016311/1]
- Biotechnology and Biological Sciences Research Council [1513713] Funding Source: researchfish
- Engineering and Physical Sciences Research Council [EP/K039717/1] Funding Source: researchfish
- BBSRC [BB/L016311/1] Funding Source: UKRI
- EPSRC [EP/K039717/1] Funding Source: UKRI
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.
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