Metadata-Version: 2.1
Name: mrinversion
Version: 0.1.0.dev0
Summary: Python based statistical learning of NMR tensor parameters distribution from 2D isotropic/anisotropic NMR correlation spectra.
Home-page: https://github.com/DeepanshS/mrinversion/
Author: Deepansh J. Srivastava
Author-email: deepansh2012@gmail.com
License: BSD-3-Clause
Platform: UNKNOWN
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Classifier: Operating System :: OS Independent
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: License :: OSI Approved :: BSD License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Topic :: Scientific/Engineering
Requires-Python: >=3.6
Description-Content-Type: text/markdown
Requires-Dist: numpy (>=1.17)
Requires-Dist: setuptools (>=27.3)
Requires-Dist: csdmpy (>=0.3)
Requires-Dist: mrsimulator (>=0.3.0a0)
Requires-Dist: scikit-learn (>=0.22)
Provides-Extra: matplotlib
Requires-Dist: matplotlib (>=3.0) ; extra == 'matplotlib'

# Mrinversion

|              |                                                                                                                                                                                                                                                                                                                                                                                                                                                                           |
| ------------ | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
| Deployment   | [![PyPI version](https://img.shields.io/pypi/v/mrinversion.svg?style=flat&logo=pypi&logoColor=white)](https://pypi.python.org/pypi/mrinversion) ![PyPI - Python Version](https://img.shields.io/pypi/pyversions/mrinversion)                                                                                                                                                                                                                                              |
| Build Status | [![Travis (.org)](https://img.shields.io/travis/deepanshs/mrinversion?logo=travis)](https://travis-ci.org/github/DeepanshS/mrinversion) [![GitHub Workflow Status](<https://img.shields.io/github/workflow/status/deepanshs/mrinversion/CI%20(pip)?logo=GitHub>)](https://github.com/DeepanshS/mrinversion/actions) [![Read the Docs](https://img.shields.io/readthedocs/mrinversion)](https://mrinversion.readthedocs.io/en/latest/)                                     |
| License      | [![License](https://img.shields.io/badge/License-BSD%203--Clause-blue.svg)](https://opensource.org/licenses/BSD-3-Clause)                                                                                                                                                                                                                                                                                                                                                 |
| Metrics      | [![Language grade: Python](https://img.shields.io/lgtm/grade/python/g/DeepanshS/mrinversion.svg?logo=lgtm)](https://lgtm.com/projects/g/DeepanshS/mrinversion/context:python) [![codecov](https://codecov.io/gh/DeepanshS/mrinversion/branch/master/graph/badge.svg)](https://codecov.io/gh/DeepanshS/mrinversion) [![Total alerts](https://img.shields.io/lgtm/alerts/g/DeepanshS/mrinversion.svg?logo=lgtm)](https://lgtm.com/projects/g/DeepanshS/mrinversion/alerts/) |

The `mrinversion` python package is based on the statistical learning technique for
determining the distribution of the magnetic resonance (NMR) tensor parameters
from the two-dimensional NMR spectra correlating the isotropic to anisotropic
resonances.
The library utilizes the [mrsimulator](https://mrsimulator.readthedocs.io/en/latest/)
package for generating solid-state NMR lineshapes and
[scikit-learn](https://scikit-learn.org/latest/) package for statistical learning.

---

## Features

The `mrinversion` package includes the **inversion of a two-dimensional
solid-state NMR spectrum of dilute spin-systems to a three-dimensional distribution of
tensor parameters**. At present, we support the inversion of

- **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.

- **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.

For more information, refer to the
[documentation](https://mrinversion.readthedocs.io/en/latest/).

> **View our example gallery**
>
> [![](https://img.shields.io/badge/View-Example%20Gallery-Purple?s=small)](https://mrinversion.readthedocs.io/en/latest/auto_examples/index.html)

## Installation

    $ pip install mrinversion

Please read our [installation document](https://mrinversion.readthedocs.io/en/latest/installation.html) for details.


