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A wide variety of nuclear magnetic resonance experiments rely on theprediction and analysis of relaxation processes. Recently, innovativeapproaches have been introduced where the sample travels through a broad rangeof magnetic fields in the course of the experiment, such as dissolution dynamicnuclear polarization or high-resolution relaxometry. Understanding therelaxation properties of nuclear spin systems over orders of magnitude ofmagnetic fields is essential to rationalize the results of these experiments.For example, during a high-resolution relaxometry experiment, the absence ofcontrol of nuclear spin relaxation pathways during the sample transfers andrelaxation delays leads to systematic deviations of polarization decays from anideal mono-exponential decay with the pure longitudinal relaxation rate. Thesedeviations have to be taken into account to describe quantitatively thedynamics of the system. Here, we present computational tools to (1) calculateanalytical expressions of relaxation rates for a broad variety of spin systemsand (2) use these analytical expressions to correct the deviations arising inhigh-resolution relaxometry experiments. These tools lead to a betterunderstanding of nuclear spin relaxation, which is required to improve thesensitivity of many pulse sequences, and to better characterize motions inmacromolecules.

journal of magnetic resonance

Theoretical and Computational Framework for the Analysis of the  Relaxation Properties of Arbitrary Spin Systems. Application to  High-Resolution Relaxometry