NMR of Scotch Whisky Dataset

Abstract

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.