Quantitative analysis of wine and other fermented beverages with benchtop NMR

• Published in: Analytica chimica acta Vol. 1182; p. 338944
• Main Authors: Matviychuk, Yevgen, Haycock, Sharlene, Rutan, Tanya, Holland, Daniel J.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.10.2021
• Subjects: Beer; Fermentation; Medium-field NMR; Mixture analysis; Quantitative NMR Spectroscopy; Wine; Wine; Fermentation; Quantitative NMR Spectroscopy; Medium-field NMR; Mixture analysis; Beer
• ISSN: 0003-2670; 1873-4324
• DOI: 10.1016/j.aca.2021.338944

We present a fully automated approach for quantitative compositional analysis of fermented beverages using benchtop nuclear magnetic resonance (NMR) spectroscopy. NMR spectroscopy, renowned for its applications in chemical structure elucidation, is gaining attention as a quantitative analytical technique due to its inherent linearity and the ability to obtain comprehensive quantitative information with a single simple experiment. Recently developed benchtop NMR spectrometers offer the quantitative capabilities of NMR to a wide range of potential users in industry, but their applicability has been limited by the reduced effective spectral resolution and the need for more advanced data processing. We address this problem with a model-based algorithm that hinges on the well-understood description of quantum mechanical phenomena in NMR spectroscopy. We demonstrate the effectiveness of our approach on a challenging problem of analysing the composition of wine and related fermented beverages – an important potential niche application of quantitative NMR. We successfully quantify more than 15 major components in the wine matrix and enable the quantification of species whose analysis is generally not possible with established methods. The average discrepancy of the obtained concentrations, when compared to the traditional methods of analysis, usually does not exceed 10% and is lower for the most abundant species (e.g. below 5% for ethanol). [Display omitted] •We demonstrate automated quantitative analysis of wine using benchtop NMR.•The complex line shapes are characterized using a quantum mechanical model.•We quantify 18 major components, including alcohols, organic acids, and sugars.•The accuracy is determined by comparison with conventional wet chemistry analysis.•Relative discrepancy is below 10% for most analytes; lower for abundant components.