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

TL;DR

This paper introduces new features in the SIMPSON software for advanced NMR and EPR simulations, including hybrid DNP, propagator splitting, and pulse transient analysis, enhancing accuracy and computational efficiency.

Contribution

The paper presents a next-generation C++ version of SIMPSON with novel tools for simulating hybrid NMR/EPR experiments, improving speed, extensibility, and community collaboration.

Findings

Enhanced simulation capabilities for DNP and EPR experiments.

Improved computational speed and software extensibility.

New tools for pulse sequence evaluation and cross-term analysis.

Abstract

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.