Kew, William; Bell, Nicholle G. A.; Uhrín, Dušan. (2017). NMR of Scotch Whisky Dataset, 2015-2017 [dataset]. University of Edinburgh, School of Chemistry. http://dx.doi.org/10.7488/ds/2064.
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 of Scotch Whisky", in Magnetic Resonance in Chemistry - DOI: 10.1002/mrc.4621.
Data are for one sample of Scotch Whisky, a 12-year-old Highland Single Malt matured in a Sherry cask.
The "1DOnly.zip" file includes only the first four experiments.
The experiments included are as follows:
Expno 10 - 1D 1H with water suppression
Expno 11 - 1D 1H reverse inept of ethanol CH2/CH3 signals
Expno 12 - 1D 13C inverse gated decoupling spectrum
Expno 13 - 1D 1H NMR spectrum with water and ethanol suppression.
The following were acquired with solvent suppression as described in the paper, and are only included in the larger .zip file.
Expno 20 - 1D CSSF-TOCSY NMR spectrum
Expno 30 - BASHD-TOCSY
Expno 31 - BASHD-TOCSY
Expno 40 - J-Resolved
Expno 50 - 1H,1H COSY
Expno 60 - 1H,1H TOCSY
Expno 70 - 1H,13C HSQC
Expno 80 - 1H,13C HSQC-TOCSY
Expno 90 - 1H,13 HMBC
Data are provided in Bruker TopSpin 3.x compatible format, with all original metadata.
All data acquired on a Bruker Avance III HD 600 MHz spectrometer with TCI cryoprobe using TopSpin 3.2.