Pinelopi Moutzouri

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The resolution of proton solid-state NMR spectra is usually limited by broadening arising from dipolar interactions between spins. Magic-angle spinning alleviates this broadening by inducing coherent averaging. However, even the highest spinning rates experimentally accessible today are not able to completely remove dipolar interactions. Here, we introduce a deep learning approach to determine pure isotropic proton spectra from a two-dimensional set of magic-angle spinning spectra acquired at different spinning rates. Applying the model to 8 organic solids yields high-resolution H-1 solid-state NMR spectra with isotropic linewidths in the 50-400 Hz range.

WILEY-V C H VERLAG GMBH2023

Two-dimensional Pure Isotropic Proton Solid State NMR

Manuel Cordova, David Lyndon Emsley, Pinelopi Moutzouri, Bruno Simões de Almeida, Daria Torodii

One key bottleneck of solid-state NMR spectroscopy is that H-1 NMR spectra of organic solids are often very broad due to the presence of a strong network of dipolar couplings. We have recently suggested a new approach to tackle this problem. More specifically, we parametrically mapped errors leading to residual dipolar broadening into a second dimension and removed them in a correlation experiment. In this way pure isotropic proton (PIP) spectra were obtained that contain only isotropic shifts and provide the highest H-1 NMR resolution available today in rigid solids. Here, using a deep-learning method, we extend the PIP approach to a second dimension, and for samples of L-tyrosine hydrochloride and ampicillin we obtain high resolution H-1-H-1 double-quantum/single-quantum dipolar correlation and spin-diffusion spectra with significantly higher resolution than the corresponding spectra at 100 kHz MAS, allowing the identification of previously overlapped isotropic correlation peaks.

WILEY-V C H VERLAG GMBH2023

H-1 Hyperpolarization of Solutions by Overhauser Dynamic Nuclear Polarization with C-13-H-1 Polarization Transfer

David Lyndon Emsley, Pinelopi Moutzouri, Yu Rao, Amrit Venkatesh

Dynamic nuclear polarization (DNP) is a method that can significantly increase the sensitivity of nuclear magnetic resonance. The only effective DNP mechanism for in situ hyperpolarization in solution is Overhauser DNP, which is inefficient for H-1 at high magnetic fields. Here we demonstrate the possibility of generating significant H-1 hyperpolarization in solution at room temperature. To counter the poor direct H-1 Overhauser DNP, we implement steady-state C-13 Overhauser DNP in solutions and then transfer the C-13 hyperpolarization to H-1 via a reverse insensitive nuclei enhanced by polarization transfer scheme. We demonstrate this approach using a 400 MHz gyrotron-equipped 3.2 mm magic angle spinning DNP system to obtain H-1 DNP enhancement factors of 48, 8, and 6 for chloroform, tetrachloroethane, and phenylacetylene, respectively, at room temperature.

AMER CHEMICAL SOC2022