Chemical samples often come as solution mixtures. While advanced analytical methods exist for samples at equilibrium, the information on components and their interactions that may be accessed for the frequent and important case of out-of-equilibrium mixtures is much more limited. The DINAMIX project will tackle this challenge and provide detailed, molecular-level information on out-of-equilibrium mixtures. The proposed concept relies on diffusion nuclear magnetic resonance (NMR) spectroscopy, a powerful method that separates the spectra of mixtures’ components and identifies interactions, in correlation with structural insight provided by NMR observables. While classic experiments require several minutes, spatial encoding (SPEN) in principle makes it possible to acquire data orders of magnitude faster, in less than a second. The PI has recently demonstrated that SPEN diffusion NMR is a general concept, with the potential to provide real-time information on out-of-equilibrium mixtures. These include a vast range of systems undergoing chemical change, as well as the important class of “hyperpolarised” solution mixtures generated by dissolution dynamic nuclear polarisation (D-DNP). D-DNP indeed provides dramatic NMR sensitivity enhancements of up to 4 orders of magnitude, which however last only for a short time in solution. In the DINAMIX project, we will develop i/ novel robust and accurate real-time diffusion NMR methods, ii/ advanced algorithms for data processing and analysis, iii/ protocols for sensitive component identification. We will exploit the resulting methodology for mechanistic investigations into catalytic organic and enzymatic reactions. The real-time diffusion NMR analysis of systems that are out-of-chemical equilibrium, far-from-spin-equilibrium or both will provide transformative insight on mixtures, with applications in chemical synthesis, supramolecular and polymer science, structural biology, and microstructural studies in materials and in vivo.
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