mrsimulator

What it does

MRSimulator is an open source Python package designed for fast and comprehensive analysis of NMR (Nuclear Magnetic Resonance) spectra in fluid and solid phases. It introduces a new approach to spectral simulation in the frequency domain based on approximations valid for most commonly used solid state NMR methodologies, which the README says significantly improves numerical efficiency. The package is documented, freely available and open source.

Capabilities

The library can simulate one and two dimensional static, MAS (Magic Angle Spinning) and VAS (Variable Angle Spinning) spectra from a variety of NMR multiple pulse sequences for nuclei experiencing chemical shift, quadrupolar coupling, and weak J and dipolar couplings, and it allows customized methods for more sophisticated one and two dimensional methodologies. It is described as simple to use, versatile and extendable with a stable API, and it integrates into Python scripts and web apps and is compatible with modern packages such as scikit-learn and Keras. The project says it helps researchers follow FAIR data practices.

Scope and license

MRSimulator is explicitly not intended as a general magnetic resonance simulation package for exploring complicated spin dynamics, and the README points to other software for those more demanding cases. It is licensed BSD-3-Clause, published on PyPI with a Python version badge, and documented on Read the Docs with continuous integration and code coverage reported. The efficiency comes from assuming no degeneracies in energy eigenstates and no rotational resonances during evolution periods.

Editorial conclusion

MRSimulator is BSD-3-Clause licensed and reported forty seven stars at indexing, published on PyPI with continuous integration and Read the Docs documentation.