1D NMR of Scotch Whisky - Standard Sample Set

Dataset

Description

Raw data in Bruker format are provided in Standard_Sample_Sets_2010_2012_2014.zip.
The data are provided in the original Bruker raw data formats - fid, processed (pdata 1), and aligned processed (pdata 1002).

Additionally, the processed and aligned spectra, uniformly binned to 0.001 ppm, are provided tabulated as a CSV file with sample information Aligned-Data-0.001bin.csv.

The sample information itself is also provided in SampleInformation.csv.

Abstract

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 5 mm NMR tube with a D2O buffer (100 μL) containing DSS-d6 and sodium acetate/acetic acid buffer at final concentrations of 1 mM and 25 mM, respectively. Spectra acquired on a Bruker 600 MHz NMR spectrometer with Avance III HD console and TCI cryoprobe.

The sample set here comprise the Scotch Whisky Research Institute's Standard Sample Set of Scotch Whisky from 2010, 2012, and 2014, representing the vast majority of Scotch produced and sold. The samples have been anonymised, but sample information is provided in a CSV file. The sample naming scheme is SYY-XXXX, where YY is the year the sample was received, and XXXX is a unique 4-digit ID within that year.

Each sample has four associated 1D NMR spectra - experiment number (expno) 10 is a simple water presaturation (zgpr) experiment used to locate the water resonance frequency, expno 11 is a non-refocused reverse INEPT showing the 13C satellites of ethanol, used for ethanol frequency determination, expno 12 is a 1D 13C NMR spectrum showing the carbon chemical shifts of ethanol, and finally expno 14 is a 1D 1H NMR spectrum showing the full spectrum of Scotch Whisky with ethanol and water signals suppressed. DSS (0 ppm, 1 mM) is used for internal reference and calibration.

See previous related dataset - https://datashare.is.ed.ac.uk/handle/10283/2733 - and the previously mentioned publication for full technical parameters and example 2D NMR spectra.

Data Citation

Kew, William; Uhrín, Dušan. (2019). 1D NMR of Scotch Whisky - Standard Sample Set, 2010-2014 [dataset]. University of Edinburgh. School of Chemistry.
Date made available20 Jun 2019
PublisherEdinburgh DataShare
Temporal coverage2010 - 2014
Geographical coverageUNITED KINGDOM, Scotland, UK

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