The package mrsimulator contains key functionality and tools needed for
simulating one-dimensional nuclear magnetic resonance (NMR) lineshapes using
Python. The package is currently under development. Version 0.1.0 supports
simulation of single spin (I=1/2) nuclei, static,
magic angle spinning (MAS), and variable angle spinning (VSA) lineshapes.
For more information, read the documentation here.
The mrsimulator package requires the fftw3
C routines. Download and install the fftw3 routines by typing the following
in the terminal
conda install -c eumetsat fftw3
In addition, mrsimulator also requires NumPy>=1.13.3
and intel mkl and
mkl_include C routines to build and
install the mrsimulator package. Download and install these C routines using
pip install "numpy>=1.13.1" mkl mkl-include
Some additional package dependencies are
- astropy>=3.0 for the units library,
- matplotlib>=3.0.2 for figures and visualization,
and,
for the web-face interface.
To install the mrsimulator package, type the following
in the terminal.
pip install git+https://github.com/DeepanshS/mrsimulator.git@master
If the installation is successful, you should be able to run the following in the terminal.
python -c "import mrsimulator; mrsimulator.run_test()"
This will display the following message on the screen
Setting up the virtual NMR spectrometer
---------------------------------------
Adjusting the magnetic flux density to 9.4 T.
Setting rotation angle to 0.9553059660790962 rad.
Setting rotation frequency to 0.0 Hz.
Detecting 1H(I=0.5, precession frequency = 400.228301848 MHz) isotope.
Recording 1H spectrum with 2048 points over a 25000.0 Hz bandwidth and a reference offset of 0.0 Hz.
1H site 0 from isotopomer 0 @ 100.0% abundance
----------------------------------------------
Isotropic chemical shift = 0.0 ppm
Shielding anisotropy = 13.89 ppm
Shielding asymmetry = 0.25
Setting up the virtual NMR spectrometer
---------------------------------------
Adjusting the magnetic flux density to 9.4 T.
Setting rotation angle to 0.9553059660790962 rad.
Setting rotation frequency to 1000.0 Hz.
Detecting 1H(I=0.5, precession frequency = 400.228301848 MHz) isotope.
Recording 1H spectrum with 2048 points over a 25000.0 Hz bandwidth and a reference offset of 0.0 Hz.
1H site 0 from isotopomer 0 @ 100.0% abundance
----------------------------------------------
Isotropic chemical shift = 0.0 ppm
Shielding anisotropy = 13.89 ppm
Shielding asymmetry = 0.25
and the corresponding plot shown below.
