Linear inversion of two-dimensional isotropic-anisotropic NMR correlation spectrum.
| Deployment |   |
| Build Status |   |
| License |  |
| Metrics |  |
The mrinversion python package is based on the statistical learning technique for determining the underlying distribution of the magnetic resonance (NMR) parameters.
The library utilizes the mrsimulator
package for generating solid-state NMR spectra and
scikit-learn package for statistical learning.
The mrinversion package includes
Spectral Inversion: Two-dimensional solid-state NMR spectrum of dilute spin-systems correlating
the isotropic to anisotropic frequencies to a three-dimensional distribution of NMR tensor parameters.
Presently, we support the inversion of
Magic angle turning (MAT), Phase adjusted spinning sidebands (PASS), and similar
spectra correlating the isotropic chemical shift resonances to pure anisotropic
spinning sideband resonances into a three-dimensional distribution of
nuclear shielding tensor parameters—-isotropic chemical shift, shielding
anisotropy and asymmetry parameters—-defined using the Haeberlen convention.
Magic angle flipping (MAF) spectra correlating the isotropic chemical shift
resonances to pure anisotropic resonances into a three-dimensional distribution of
nuclear shielding tensor parameters—-isotropic chemical shift, shielding
anisotropy and asymmetry parameters—-defined using the Haeberlen convention.
Relaxometry Inversion: Inversion of NMR relaxometry measurements to the distribution of
relaxation parameters (T1, T2).
For more information, refer to the
documentation.
View our example gallery
$ pip install mrinversion
Please read our installation document for details.
If you use this work in your publication, please cite the following.
Srivastava, D. J.; Grandinetti P. J., Statistical learning of NMR tensors from 2D
isotropic/anisotropic correlation nuclear magnetic resonance spectra, J. Chem. Phys.
153, 134201 (2020). DOI:10.1063/5.0023345.
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
Additionally, if you use the CSDM data model, please consider citing
