Welcome to the Mrsimulator documentation¶
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About
mrsimulator
is a python package for computing fast realtime solidstate
magnetic resonance (NMR) lineshapes/spectrum. The library is optimized to compute bulk
solidstate lineshapes, enabling the simulation of both crystalline and amorphouslike
materials. The core of the mrsimulator
library is written in C, wrapped and made
available in python.
Features
At present, the mrsimulator
package offers the following
Realtime simulation of onedimensional solidstate NMR lineshapes. See our Benchmark results.
 Uncoupled spinsystem
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
Goals for the near future
Our current objectives for the future are the following
 Include lineshape simulation of coupled spinsystems 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 Multiquantum Magic Angle Spinning (MQMAS),
2D Dynamic Angle Spinning (DAS),
2D Magic Angle Flipping (MAF), and
2D isotropic to anisotropic sideband correlation spectrum (PASS).
Warning
The package is currently under development. We advice using with caution. Bug report are greatly appreciated.
Table of Contents¶
 Installation
 Package dependencies
 Introduction to Isotopomers and Spinsystems
 Getting started with
mrsimulator
: The basics  Getting started with
mrsimulator
: Using objects  Configuring Simulator object
 Post Simulation Signal Processing
mrsimulator
I/O Benchmark
 Example Gallery
 How does
mrsimulator
work?  PythonAPI References
 CAPI References
 Changelog