Welcome to the Mrsimulator documentation

Deployment

PyPI version PyPI - Python Version

Build Status

GitHub Workflow Status Documentation Status

License

License

Metrics

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

Social

GitHub contributors GitHub issues GitHub stars GitHub forks

About

mrsimulator is an open-source python package for fast simulation and analysis of multi-dimensional solid-state magnetic resonance (NMR) spectra of crystalline and amorphous materials.


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.

  • It 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 Performance 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.

  • A library of NMR methods,
    • 1D Bloch decay spectrum,

    • 1D Bloch decay central transition spectrum,

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

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

    • 2D Dynamic Angle Spinning (DAS),

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

    • 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 by directly contacting Deepansh Srivastava.

Discussions are welcome on Github discussion

How to cite

If you use mrsimulator in your publication, please consider citing the following.

  • Deepansh J. Srivastava, Maxwell Venetos, Philip J. Grandinetti, Shyam Dwaraknath, & Alexis McCarthy. (2021, May 26). mrsimulator: v0.6.0 (Version v0.6.0). Zenodo. http://doi.org/10.5281/zenodo.4814638

  • Srivastava DJ, Vosegaard T, Massiot D, Grandinetti PJ (2020) Core Scientific Dataset Model: A lightweight and portable model and file format for multi-dimensional scientific data. PLOS ONE 15(1): e0225953. https://doi.org/10.1371/journal.pone.0225953

Additionally, if you use lmfit for least-squares fitting, consider citing the lmfit package.

  • Matt Newville; Renee Otten; Andrew Nelson; Antonino Ingargiola; Till Stensitzki; Dan Allan; Austin Fox; Faustin Carter; Michał; Dima Pustakhod; lneuhaus; Sebastian Weigand; Ray Osborn; Glenn; Christoph Deil; Mark; Allan L. R. Hansen; Gustavo Pasquevich; Leon Foks; Nicholas Zobrist; Oliver Frost; Alexandre Beelen; Stuermer; kwertyops; Anthony Polloreno; Shane Caldwell; Anthony Almarza; Arun Persaud; Ben Gamari; Benjamin F. Maier. (2021, February 7). lmfit/lmfit-py 1.0.2 (Version 1.0.2). Zenodo. http://doi.org/10.5281/zenodo.4516651