• ESI-(-)-FT-ICR MS of 85 Scotch Whisky Samples 

      Kew, William; Uhrín, Dušan; Clarke, David; Goodall, Ian
      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 ...
    • Assigned formula of complex mixture FT-ICR MS datasets 

      Blackburn, John WT; Uhrín, Dušan
      The dataset included is of formula assigned from FT-ICR MS data for samples of Suwannee River fulvic acid (SRFA) and Suwannee River natural organic matter (SRNOM) (both are standards from the International Humic Substances ...
    • SRFA Negative Mode ESI FTICR Mass Spectra 

      Blackburn, John WT; Kew, William; Graham, Margaret C; Uhrín, Dušan
      Dataset of Suwannee River fulvic acid (SRFA) ESI FTICR mass spectra acquired at different conditions. Data acquired on a Bruker SolariX 12 T in negative mode ESI. Data acquired at 0.1 mg/ml in 50:50 methanol:water ...
    • NMR of Scotch Whisky Dataset 

      Kew, William; Bell, Nicholle G. A.; Uhrín, Dušan
      This dataset contains a number of NMR spectra for a sample of Scotch Whisky. The acquisition methodology is laid out in a recent paper, "Advanced Solvent Signal Suppression for the Acquisition of 1D and 2D NMR Spectra ...
    • 1D NMR of Scotch Whisky - Standard Sample Set 

      Kew, William; Uhrín, Dušan
      NMR spectra for Scotch Whisky samples. Spectra acquired as per the method previously published by Kew et al (Magn Reson Chem. 2017 Sep;55(9):785-796. doi: 10.1002/mrc.4621). Briefly, 500 μL of Scotch Whisky was added to a ...
    • Quantification of Whisky Congeners by 1H NMR Spectroscopy 

      Uhrín, Dušan
      The data set contains 1H NMR spectra in four groups: Commercial Samples; Custom Compound Standards; Limit of Quantification and Detection; Model Mixtures.
    • SHARPER-enhanced benchtop NMR 

      Peat, George; Uhrin, Dusan
      The deposited data are NMR spectra of model compounds discussed in our paper (Fig. 2 and 3), "SHARPER-enhanced benchtop NMR: improving SNR by removing couplings and approaching natural linewidths" ( DOI: 10.1039/d2cc01325h.) ...