mrsimulator 0.3.0

A python toolbox for simulating fast real-time solid-state NMR spectra.

The Mrsimulator project

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mrsimulator is a python package for computing fast solid-state magnetic resonance (NMR) spectra. The library is optimized to compute both crystalline and amorphous-like materials. The core of the mrsimulator library is written in C, wrapped and made available in python.

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

Why use mrsimulator?

• It is open source and free.
• It is a fast and versatile solid-state NMR simulator of one-dimensional static, MAS, and VAS spectra of nuclei experiencing chemical shift (nuclear shielding) and quadrupolar coupling interactions.
• Future release will include simulations of weakly coupled nuclei experiencing J and dipolar couplings, and multi-dimensional NMR spectra.
• 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 package, such as scikit-learn, Keras, etc.
• Packages using mrsimulator -
  • mrinversion

Features

The mrsimulator package currently offers the following

• Fast simulation of one-dimensional solid-state NMR spectra. See our benchmark results.

• Uncoupled spin system

  • for spin I=1/2, and quadrupole I>1/2 nuclei,
  • at arbitrary macroscopic magnetic flux density,
  • at arbitrary rotor angles, and
  • at arbitrary spinning frequency.

• The library includes the following NMR methods,

  • 1D Bloch decay spectrum, and
  • 1D Bloch decay central transition spectrum.

Goals for the near future

Our current objectives for the future are the following

• Include spectral simulation of coupled spin systems for

  • spin I=1/2, and quadrupole I>1/2 nuclei,
  • at arbitrary macroscopic magnetic flux density,
  • at arbitrary rotor angles, and
  • at arbitrary spinning frequency.

• Expand the library of NMR methods. We expect to include the following methods

  • 2D Multi-Quantum Magic Angle Spinning (MQ-MAS),
  • 2D isotropic/anisotropic sideband correlation spectrum (e.g. PASS and MAT).
  • 2D Dynamic Angle Spinning (DAS), and
  • 2D Magic Angle Flipping (MAF).

For more information, refer to the documentation.

View our example gallery

Installation

$ pip install mrsimulator

Please read our installation document for details.

Check your build

If the installation is successful, you should be able to run the following test file in your terminal.

$ python test_file.py

This should produce the following figure.