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1 | 1 | # Mrinversion |
2 | 2 |
|
3 | | -Mrinversion is a python package for inverting NMR signal. The package supports |
4 | | -inversion of two-dimension magic angle flipping (MAF) or any number of 2D spinning |
5 | | -sideband measurements coreelating the isotopic to the anisotropic frequencies, into |
6 | | -a three-dimensional |
7 | | -inverting the pure NMR anisotropic line-shape |
8 | | -into a distribution of the tensor |
| 3 | +| | | |
| 4 | +| ------------ | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | |
| 5 | +| Deployment | [](https://pypi.python.org/pypi/mrinversion)  | |
| 6 | +| Build Status | [](https://travis-ci.org/github/DeepanshS/mrinversion) [?logo=GitHub>)](https://github.com/DeepanshS/mrinversion/actions) [](https://mrinversion.readthedocs.io/en/latest/) | |
| 7 | +| License | [](https://opensource.org/licenses/BSD-3-Clause) | |
| 8 | +| Metrics | [](https://lgtm.com/projects/g/DeepanshS/mrinversion/context:python) [](https://codecov.io/gh/DeepanshS/mrinversion) [](https://lgtm.com/projects/g/DeepanshS/mrinversion/alerts/) | |
| 9 | + |
| 10 | +The `mrinversion` python package is based on the statistical learning technique for |
| 11 | +determining the distribution of the magnetic resonance (NMR) tensor parameters |
| 12 | +from the two-dimensional NMR spectra correlating the isotropic to anisotropic |
| 13 | +resonances. |
| 14 | +The library utilizes the [mrsimulator](https://mrsimulator.readthedocs.io/en/latest/) |
| 15 | +package for generating solid-state NMR lineshapes and |
| 16 | +[scikit-learn](https://scikit-learn.org/latest/) package for statistical learning. |
| 17 | + |
| 18 | +--- |
| 19 | + |
| 20 | +## Features |
| 21 | + |
| 22 | +The `mrinversion` package includes the **inversion of a two-dimensional |
| 23 | +solid-state NMR spectrum of dilute spin-systems to a three-dimensional distribution of |
| 24 | +tensor parameters**. At present, we support the inversion of |
| 25 | + |
| 26 | +- **Magic angle flipping (MAF)** spectra correlating the isotropic chemical shift |
| 27 | + resonances to pure anisotropic resonances into a three-dimensional distribution of |
| 28 | + nuclear shielding tensor parameters---isotropic chemical shift, shielding |
| 29 | + anisotropy and asymmetry parameters---defined using the Haeberlen convention. |
| 30 | + |
| 31 | +- **Magic angle turning (MAT), Phase adjusted spinning sidebands (PASS)**, and similar |
| 32 | + spectra correlating the isotropic chemical shift resonances to pure anisotropic |
| 33 | + spinning sideband resonances into a three-dimensional distribution of |
| 34 | + nuclear shielding tensor parameters---isotropic chemical shift, shielding |
| 35 | + anisotropy and asymmetry parameters---defined using the Haeberlen convention. |
| 36 | + |
| 37 | +For more information, refer to the |
| 38 | +[documentation](https://mrinversion.readthedocs.io/en/latest/). |
| 39 | + |
| 40 | +> **View our example gallery** |
| 41 | +> |
| 42 | +> [](https://mrinversion.readthedocs.io/en/latest/auto_examples/index.html) |
| 43 | +
|
| 44 | +## Installation |
| 45 | + |
| 46 | + $ pip install mrinversion |
| 47 | + |
| 48 | +Please read our [installation document](https://mrinversion.readthedocs.io/en/latest/installation.html) for details. |
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