Welcome to the Mrsimulator documentation

Deployment

PyPI version PyPI - Python Version

Build Status

GitHub Workflow Status Documentation Status

License

License

Metrics

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GitHub

GitHub contributors GitHub issues

Citation

https://zenodo.org/badge/DOI/10.5281/zenodo.3978779.svg

About

mrsimulator is an open-source python package for fast simulation and analysis of multi-dimensional solid-state magnetic resonance (NMR) spectra of crystalline materials, bio macro-molecules, and amorphous materials. Simulate the NMR spectrum of macro-molecules or amorphous in just a few seconds.


See our example gallery


Why use mrsimulator?

  • It is open-source and free.

  • It is a fast and versatile multi-dimensional solid-state NMR spectra simulator including, MAS and VAS spectra of nuclei experiencing chemical shift (nuclear shielding) and quadrupolar coupling interactions.

  • Includes simulation of weakly coupled nuclei experiencing J and dipolar couplings.

  • It is fully documented with a stable and simple API and is easily incorporated into your python scripts and web apps.

  • It is compatible with modern python packages, such as scikit-learn, Keras, etc.

  • Packages using mrsimulator -


Features

The mrsimulator package offers the following

  • Fast simulation of one/two-dimensional solid-state NMR spectra. See our Benchmark results.

  • Simulation of coupled and uncoupled spin system
    • for spin \(I=\frac{1}{2}\), and quadrupole \(I \ge \frac{1}{2}\) nuclei,

    • at arbitrary macroscopic magnetic flux density,

    • at arbitrary rotor angles, and

    • at arbitrary spinning frequency.

  • The library of included NMR methods follow,
    • 1D Bloch decay spectrum, and

    • 1D Bloch decay central transition spectrum.

    • 2D Multi-quantum Variable Angle Spinning (MQ-VAS),

    • 2D Satellite-transition Variable Angle Spinning (ST-VAS), and

    • 2D Dynamic Angle Spinning (DAS),

    • 2D isotropic/anisotropic sideband correlation spectrum (e.g. PASS and MAT), and

    • 2D Magic Angle Flipping (MAF).

  • Models for tensor parameter distribution in amorphous materials.
    • Czjzek

    • Extended Czjzek


Warning

The package is currently under development. We advice using with caution. Bug report are greatly appreciated.


Signal Processing (mrsimulator.SignalProcessor)

Project details

Reporting Bugs

The preferred location for submitting feature requests and bug reports is the Github issue tracker. Reports are also welcomed on the mrsimulator mailing list or by directly contacting Deepansh Srivastava.