Welcome to the Mrsimulator project documentation

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About

The Mrsimulator package is a c and python based library for simulating fast solid-state nuclear magnetic resonance (NMR) spectra. The core methods are written in C, wrapped, and made available in python for python users.

Warning

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


Features

Fast-simulation of one-dimensional NMR spectra of uncoupled spins featuring:

  • Spin \(I=\frac{1}{2}\), and quadrupole \(I \ge \frac{1}{2}\), (See the list of supported isotopes),

  • Arbitrary macroscopic magnetic flux density,

  • Magic angle spinning (MAS) at arbitrary spin frequency,

  • Variable angle spinning (VAS) at arbitrary angle and spin frequency,

  • Static line-shape.


View the example gallery

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

Contribution

Mrsimulator is a open source NMR simulation package. We are a small team working on developing the package for the NMR community. Any contribution and suggestion is greatly appreciated.


Indices and tables