Welcome to the Mrsimulator documentation

Deployment

PyPI version PyPI - Python Version

Build Status

Travis (.org) GitHub Workflow Status Documentation Status

License

License

Metrics

Language grade: Python https://codecov.io/gh/DeepanshS/mrsimulator/branch/master/graph/badge.svg Total alerts

GitHub

GitHub contributors GitHub issues

About

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.


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 -


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 \(I=\frac{1}{2}\), 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 includes the following NMR methods,
    • 1D Bloch decay spectrum, and

    • 1D Bloch decay central transition spectrum.


View our example gallery

https://img.shields.io/badge/View-Example%20Gallery-Purple?s=small

Goals for the near future

Our current objectives for the future are the following

  • Include spectral simulation of coupled spin systems 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.

  • 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).

Warning

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


Signal Processing (mrsimulator.SignalProcessor)

Benchmark and Examples

Project details