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README.md

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# Mrinversion
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Mrinversion is a python package for inverting NMR signal. The package supports
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inversion of two-dimension magic angle flipping (MAF) or any number of 2D spinning
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sideband measurements coreelating the isotopic to the anisotropic frequencies, into
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a three-dimensional
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inverting the pure NMR anisotropic line-shape
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into a distribution of the tensor
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| | |
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| ------------ | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
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| 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) |
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| 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/) |
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| License | [![License](https://img.shields.io/badge/License-BSD%203--Clause-blue.svg)](https://opensource.org/licenses/BSD-3-Clause) |
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| 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/) |
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The `mrinversion` python package is based on the statistical learning technique for
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determining the distribution of the magnetic resonance (NMR) tensor parameters
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from the two-dimensional NMR spectra correlating the isotropic to anisotropic
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resonances.
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The library utilizes the [mrsimulator](https://mrsimulator.readthedocs.io/en/latest/)
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package for generating solid-state NMR lineshapes and
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[scikit-learn](https://scikit-learn.org/latest/) package for statistical learning.
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---
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## Features
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The `mrinversion` package includes the **inversion of a two-dimensional
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solid-state NMR spectrum of dilute spin-systems to a three-dimensional distribution of
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tensor parameters**. At present, we support the inversion of
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- **Magic angle flipping (MAF)** spectra correlating the isotropic chemical shift
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resonances to pure anisotropic resonances into a three-dimensional distribution of
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nuclear shielding tensor parameters---isotropic chemical shift, shielding
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anisotropy and asymmetry parameters---defined using the Haeberlen convention.
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- **Magic angle turning (MAT), Phase adjusted spinning sidebands (PASS)**, and similar
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spectra correlating the isotropic chemical shift resonances to pure anisotropic
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spinning sideband resonances into a three-dimensional distribution of
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nuclear shielding tensor parameters---isotropic chemical shift, shielding
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anisotropy and asymmetry parameters---defined using the Haeberlen convention.
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For more information, refer to the
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[documentation](https://mrinversion.readthedocs.io/en/latest/).
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> **View our example gallery**
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>
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> [![](https://img.shields.io/badge/View-Example%20Gallery-Purple?s=small)](https://mrinversion.readthedocs.io/en/latest/auto_examples/index.html)
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## Installation
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$ pip install mrinversion
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Please read our [installation document](https://mrinversion.readthedocs.io/en/latest/installation.html) for details.

docs/index.rst

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:target: https://github.com/DeepanshS/mrinversion/actions
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:alt: GitHub Workflow Status
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.. image:: https://readthedocs.org/projects/mrinversion/badge/?version=stable
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:target: https://mrinversion.readthedocs.io/en/stable/?badge=stable
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.. image:: https://readthedocs.org/projects/mrinversion/badge/?version=latest
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:target: https://mrinversion.readthedocs.io/en/latest/?badge=latest
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:alt: Documentation Status
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* - License
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determining the distribution of the magnetic resonance (NMR) tensor parameters
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from the two-dimensional NMR spectra correlating the isotropic to anisotropic
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resonances.
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The library utilizes the `mrsimulator <https://mrsimulator.readthedocs.io/en/stable/>`_
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The library utilizes the `mrsimulator <https://mrsimulator.readthedocs.io/en/latest/>`_
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package for generating solid-state NMR lineshapes and
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`scikit-learn <https://scikit-learn.org/stable/>`_ package for statistical learning.
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`scikit-learn <https://scikit-learn.org/latest/>`_ package for statistical learning.
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