Kew, William; Uhrin, Dusan; Clarke, David; Goodall, Ian. (2016). ESI-(-)-FT-ICR MS of 85 Scotch Whisky Samples, 2016 [dataset]. University of Edinburgh, School of Chemistry. http://dx.doi.org/10.7488/ds/1486.
Data were acquired as part of research into advanced spectroscopic methods for the analysis of Scotch Whisky. 85 Scotch Whisky samples, representing the broad range of Scotch Whisky produced and sold, were analysed by ESI-(-)-FT-ICR MS. The data provided include the raw and processed data in a proprietary and open access format. The results are described in an article in the Journal of The American Society for Mass Spectrometry: "Chemical Diversity and Complexity of Scotch Whisky as Revealed by High-Resolution Mass Spectrometry".
The files include 4MW FIDs, processed Fourier transformed data (Bruker .d format) and .mzML formatted processed data. The spectra were acquired on a 12T SolariX FT-ICR MS instrument. The spectra are negative mode ESI.
The proprietary format, including raw, data have been separated from the mzML files. Both have been compressed into .zip formats. A detail of sample names is included in the files.
The samples were acquired in sequential order, so file name goes "[Order]-[SampleName]". Samples were acquired on two days, and the data have been separated into folders reflecting this.