Analysis of theoretical NMR spectra generated by exact solutions of the Bloch-McConnell and the Bloch-Torrey equations for a two-compartment radial diffusive exchange model

TL;DR

This study provides a systematic quantitative comparison of the Bloch-McConnell and Bloch-Torrey models for NMR spectra in a two-compartment diffusive exchange system, revealing their convergence at high chemical shifts and differences in spectral broadening.

Contribution

It offers exact frequency-domain solutions for both models and analyzes their spectral predictions across various parameters, clarifying their differences and similarities.

Findings

Models predict different spectral broadening for the same parameters.

Convergence of models occurs at large chemical shifts.

B-M assumes a single exchange time, B-T implies a continuous distribution.

Abstract

Diffusive spin exchange is one of the most important relaxation mechanisms in the Nuclear Magnetic Resonance (NMR) applications to medicine and biology. Two models based on the Bloch-McConnell (B-M) and the Bloch-Torrey (B-T) equations are commonly used for modelling the physical processes which determine the NMR lineshapes. Qualitative arguments for each of the two methods can be found in various studies in the literature. However, there is a lack of systematic quantitative investigations of the diffusive exchange spectra calculated with the two methods for the same physical system or model. In this work exact frequency-domain transverse magnetization solutions of the B-M and the B-T equations with boundary conditions for a two-compartment radial diffusive exchange model are presented. Theoretical spectra and the two corresponding metrics were computed by varying three different parameters: diffusive permeability of the separating membrane between the two compartments (P), the radius of the inner spherical compartment (a), and the chemical shift between the two compartments (\Deltaf). In general, the two models predicted different spectral broadening for the same parameters in agreement with the different analytical solutions. However, the numerical analysis of the spectral broadening demonstrated that the two models converge to the same results in the limit of large chemical shift on the scale of the exchange rate. The results were qualitatively interpreted based on the difference between the two models: the B-M model assumes a single average exchange time constant while the B-T model implies a more realistic continuous distribution of diffusive exchange times.