Scientific Publications
Graphical exploration of 600 MHz and 60 MHz proton NMR spectral datasets from ground roast coffee extracts.
Magnetic Resonance in Chemistry
This article uses a variety of graphical and mathematical approaches to analyse 600 MHz and 60 MHz (benchtop) proton NMR spectra acquired from lipophilic and hydrophilic extracts of roasted coffee beans. The collection of 40 authenticated samples comprised various coffee species, cultivars, and hybrids. The spectral datasets were analysed by a combination of metabolomics approaches, cross-correlation and whole spectrum methods, assisted by visualisation and mathematical techniques not conventionally employed to treat NMR data. A high amount of information content was shared between the 600 MHz and benchtop datasets, including in its magnitude spectral form, suggesting the potential for a lower-cost, lower-tech route to conducting informative metabolomics studies.
Magnetic Resonance in Chemistry
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