Dušan Uhrín Group
Welcome to the Uhrín group at the School of Chemistry, University of Edinburgh. Our work focuses on developing new liquid-state NMR methods and their application to studies of carbohydrates, carbohydrate-protein interactions and complex mixtures like dissolved organic matter, soil and more pleasurable commodities such as Scotch whisky.
On these webpages you can find information about our research, group members, facilities, publications, the latest news and positions available.
We are part of the Scottish NMR Users Group (SNUG) which brings together NMR research and facilities across Scotland. Visit the SNUG webpage to find out more.
Latest Publications
J. Sakas, E. Kitson, N. G. A. Bell and D. Uhrin
Anal. Chem., 2024, 96, 8263–8272.
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FT-ICR MS and NMR analysis of an isotopically labeled complex mixture of water disinfection byproducts formed by chloramine disinfection of model phenolic acids is described. A new molecular formula assignment procedure using the CoreMS Python library able to assign isotopically enriched formulas is proposed. Statistical analysis of the assigned formulas showed that the number of compounds, the diversity of the mixture, and the chlorine count increase during the chloramination reaction. The complex reaction mixture was investigated as a network of reactions using PageRank and Reverse PageRank algorithms. Independent of the MS signal intensities, the PageRank algorithm calculates the formulas with the highest probability at convergence of the reaction; these were chlorinated and nitrated derivatives of the starting materials. The Reverse PageRank revealed that the most probable chemical transformations in the complex mixture were chlorination and decarboxylation. These agree with the data obtained from INADEQUATE NMR spectra and literature data, indicating that this approach could be applied to gain insight into reactions pathways taking place in complex mixtures without any prior knowledge.
G. Peat, P. J. Boaler, C. L. Dickson, G. C. Lloyd-Jones and D. Uhrín
Nat. Commun., 2023, 14, 4410.
SHARPER-DOSY: Sensitivity enhanced diffusion-ordered NMR spectroscopy
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We report on a liquid-state NMR methodology that significantly increases the sensitivity of diffusion coefficient measurements of pure compounds, allowing to estimate their sizes using a much reduced amount of material. In this method, the diffusion coefficients are being measured by analysing narrow and intense singlets, which are invariant to magnetic field inhomogeneities. The singlets are obtained through signal acquisition embedded in short (<0.5 ms) spin-echo intervals separated by non-selective 180° or 90° pulses, suppressing the chemical shift evolution of resonances and their splitting due to J couplings. The achieved 10−100 sensitivity enhancement results in a 100−10000-fold time saving. Using high field cryoprobe NMR spectrometers, this makes it possible to measure a diffusion coefficient of a medium-size organic molecule in a matter of minutes with as little as a few hundred nanograms of material.