A python toolbox for simulating fast real-time solid-state NMR spectra.
Project description
The Mrsimulator project
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mrsimulator
is an open-source python package for fast computation/analysis of solid-state
magnetic resonance (NMR) spectra of both crystalline and amorphous 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 packages, such as scikit-learn, Keras, etc.
- Packages using mrsimulator -
View our example gallery
Features
The mrsimulator
package currently offers the following
-
Fast simulation of one-dimensional solid-state NMR spectra. See our benchmark results.
-
Simulation of 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.
-
Models for tensor parameter distribution in amorphous materials.
- Czjzek
- Extendend Czjzek
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.
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.
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