arXiv subjects

Thomas Vosegaard

Publications and source records attributed to Thomas Vosegaard.

5 recordsLinked to original sources

arXiv2026

Extending numerical simulations in SIMPSON: Electron paramagnetic resonance, dynamic nuclear polarisation, propagator splitting, pulse transients, and quadrupolar cross terms

Aimed at the simulation, design, and interpretation of advanced pulse experiments crossing the boundaries between nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR), including the rapidly emerging, hybrid discipline of pulsed dynamic nuclear polarisation (DNP), we present a host of novel features in the widely used SIMPSON software package addressing these aspects. Along with this come new features for advanced pulse sequence evaluation in terms of propagator splitting, high-order spin operator cross terms, and pulse phase transients. These fundamental new tools are introduced in a C++-based next generation of the SIMPSON software, which improves calculations speed in some aspects, is better prepared for further developments, and facilitates easier community contributions to the open-source software package.

physics.chem-ph↗

arXiv2025

Mobility of Lactose in Milk Powders

Lactose is the major component of milk powders and is normally found to be in a glassy/amorphous state. During storage, lactose is known to participate in physicochemical processes, including crystallization on the surface and reaction with proteins such as $\beta$-lactoglobulin. Lactose needs to be mobile to participate in such processes. However, there is a lack of evidence of its mobility in milk powders. In this study, we demonstrate that some of the lactose becomes mobile when milk powders are exposed to humid air $-$ an inappropriate storage condition. This mobility is evidenced by peaks in magic angle spinning $^{1}\mathrm{H}$ NMR spectra of milk powders in the range of 3.5 ppm to 4.0 ppm, which stem from lactose molecules displaying considerable rotational mobility. These signals have a longitudinal relaxation time constant T1 similar to that of mobile water according to 2D T1$-\delta(^{1}\mathrm{H})$ experiments under magic angle spinning. Furthermore, 2D $^{1}\mathrm{H}-^{13}\mathrm{C}$ HSQC magic angle spinning experiments of skim milk powder demonstrate the same fingerprint as that of lactose in the solution, confirming our observations.

cond-mat.soft↗

arXiv2023

Magic Angle Spinning Effects on Longitudinal NMR Relaxation: 15N in L-Histidine

Solid-state magnetic resonance is a unique technique that can reveal the dynamics of complex biological systems with atomic resolution. Longitudinal relaxation is a mechanism that returns longitudinal nuclear magnetization to its thermal equilibrium by incoherent processes. The measured longitudinal relaxation rate constant however represents the combination of both incoherent and coherent contributions to the change of nuclear magnetization. This work demonstrates the effect of magic angle spinning rate on the longitudinal relaxation rate constant in two model compounds: L-histidine hydrochloride monohydrate and glycine serving as proxies for isotopically-enriched biological materials. Most notably, it is demonstrated that the longitudinal 15N relaxation of the two nitrogen nuclei in the imidazole ring in histidine is reduced by almost three orders of magnitude at the condition of rotational resonance with the amine, while the amine relaxation rate constant is increased at these conditions. The observed phenomenon may have radical implications for the solid-state magnetic resonance in biophysics and materials, especially in the proper measurement of dynamics and as a selective serial transfer step in dynamic nuclear polarization.

physics.chem-ph↗

arXiv2021

Single-Crystal NMR Spectroscopy

Single-crystal (SC) NMR spectroscopy is a solid-state NMR method that has been used since the early days of NMR to study the magnitude and orientation of tensorial nuclear spin interactions in solids. This review first presents the field of SC NMR instrumentation, then provides a survey of software for analysis of SC NMR data, and finally it highlights selected applications of SC NMR in various fields of research. The aim of the last part is not to provide a complete review of all SC NMR literature but to provide examples that demonstrate interesting applications of SC NMR.

physics.ins-det↗

arXiv2019

Optimization of Pulses with Low Bandwidth for Improved Excitation of Multiple-Quantum Coherences in NMR of Quadrupolar Nuclei

We discuss the commonly encountered problem when optimizing NMR pulses using optimal control that the otherwise very precise NMR theory does not provide as excellent agreement with experiments. We hypothesize that this disagreement is due to phase transients in the pulse due to abrupt phase- and amplitude changes resulting in a large bandwidth. We apply the GROUP algorithm that gives high fidelity pulses with a low bandwidth compared to the typical GRAPE pulses. Our results obtain a better agreement between experiment and simulations supporting our hypothesis and solution to the problem.

quant-ph↗