NMR Methods / Theory
Sensitivity enhancement by theoretical optimization of Rydberg sensor
Samaneh Birzhandi
Rydberg sensors are developed based on their high sensitivity and ability to track the field frequency. Based on the fact that low field measurement is favorable to open up more applications, we offer a method to increase both the resolution and accuracy of these devices. Two detuned resonances are measured and the difference of the two measurements provides higher response to the applied field.
How Do We Teach Nuclear Magnetic Resonance?
Scott Carnahan - @scarnaha_smumn
I wish to start a conversation on how NMR is taught. I'll discuss how we approach education of NMR at my University, and solicit input from the community on how NMR is taught elsewhere. As NMR is a significantly important technique, how we teach our students NMR is likewise vital.
Spin-Rotation Relaxation: Experiment/Computation
Alexej Jerschow - @ajerschow
We discuss here several situations where effective SR relaxation is observed experimentally, and aim to model these relaxation interactions using MD simulations and ab initio calculations. We show examples of where SR becomes a dominant relaxation contribution in the study of nuclear spin singlet order, and examine in particular the situation of free and hindered methyl rotations.
Fluorine-19 Decoupling in Solid-state NMR
Zeba Qadri - @ZebaQadri92778
Fluorine-19 solid-state NMR offers significant advantages in pharmaceutical and material studies, providing atomic-level insights into structure and dynamics due to its high sensitivity and abundance. Despite its potential, F-19 decoupling remains challenging due to high chemical shift anisotropy. This presentation would bring forth the issues associated with f-19 decoupling while applying the traditional decoupling strategies and possible solutions to overcome it and enhance their efficacy towards spectral resolution.
Optimal control pulses for the 1.2-GHz (28.2-T) NMR spectrometers
David Joseph - @DaJo_1729
In this work we overcome the high-power demands by designing optimal control (OC) pulses with up to 20 times lower power requirements than currently necessary at a 1.2-GHz spectrometer. We show that multidimensional biomolecular NMR experiments constructed using these OC pulses can bestow improvement in the S/N ratio of up to 26%. With the expected power limitations of a 5-mm cryoprobe, we observe an enhancement in the S/N ratio of more than 240% using our OC sequences. This motivates the development of a cryoprobe with a larger volume than the current 3-mm cryoprobes at 1.2 GHz spectrometer.
Optimal Control Pulse (OPTIANS) for Optimal Polarization Transfer with Anisotropic Nuclear Spin Interactions
Shovik Ray - @ray_shovik
Cross-polarization (CP) is an indispensable part of solid-state nuclear magnetic resonance (NMR) spectroscopy to enhance sensitivity and extract structural information. However, the most common CP experiments are susceptible to anisotropic interactions (CSA and QC). A new OC pulse, OPTIANS will be presented which shows 50% better 19F-7Li/23Na PT efficiency compared to ramped CP, both in simulations and experimentally.
Elucidation of Bicalutamide Conformers in DMSO-d6: A Combined NMR and Computational Study
Anna Mololina - @Anikkks
Our research addresses the challenges posed by polymorphism in pharmaceuticals, focusing on bicalutamide, a treatment for prostate cancer. Using NOESY spectroscopy and computational methods, we analyzed the spatial structure of bicalutamide in DMSO-d6, providing detailed insights into its conformational behavior.
One way to investigate batteries's health is by analyzing the state of its electrolytes. Here, we develop a computational methodology to predict magnetization lifetimes in multi-spin systems like NaBF4 electrolyte through a combination of molecular and spin dynamics simulations.