:orphan:

.. _fitting_examples:

===============================
Fitting (Least Squares) Gallery
===============================

The **mrsimulator** library is easily integrable with other python-based libraries.
In the following examples, we illustrate the use of LMFIT non-linear least-squares
minimization python package to fit a simulation object to experimental dataset.



.. raw:: html

    <div class="sphx-glr-thumbnails">


.. raw:: html

    </div>

1D Dataset Fitting
''''''''''''''''''



.. raw:: html

    <div class="sphx-glr-thumbnails">


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="³¹P MAS NMR of crystalline Na2PO4 (CSA)">

.. only:: html

  .. image:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_1_31P_Na2PO4_MAS_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_1D_fitting_plot_1_31P_Na2PO4_MAS.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">³¹P MAS NMR of crystalline Na2PO4 (CSA)</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="³¹P static NMR of crystalline Na2PO4 (CSA)">

.. only:: html

  .. image:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_1_31p_Na2PO4_static_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_1D_fitting_plot_1_31p_Na2PO4_static.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">³¹P static NMR of crystalline Na2PO4 (CSA)</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="¹³C MAS NMR of Glycine (CSA) [960 Hz]">

.. only:: html

  .. image:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_2_13C_glycine_960Hz_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_1D_fitting_plot_2_13C_glycine_960Hz.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">¹³C MAS NMR of Glycine (CSA) [960 Hz]</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="¹³C MAS NMR of Glycine (CSA) multi-spectra fit">

.. only:: html

  .. image:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_2_13C_glycine_multi_spectra_fit_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_1D_fitting_plot_2_13C_glycine_multi_spectra_fit.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">¹³C MAS NMR of Glycine (CSA) multi-spectra fit</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="1D PASS/MAT sideband order cross-section">

.. only:: html

  .. image:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_2_PASS_cross_sections_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_1D_fitting_plot_2_PASS_cross_sections.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">1D PASS/MAT sideband order cross-section</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="¹⁷O MAS NMR of crystalline Na₂SiO₃ (2nd order quad)">

.. only:: html

  .. image:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_3_Na2SiO3_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_1D_fitting_plot_3_Na2SiO3.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">¹⁷O MAS NMR of crystalline Na₂SiO₃ (2nd order quad)</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="¹¹B MAS NMR of Lithium orthoborate crystal">

.. only:: html

  .. image:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_4_11B_Quad_NMR_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_1D_fitting_plot_4_11B_Quad_NMR.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">¹¹B MAS NMR of Lithium orthoborate crystal</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="²⁷Al MAS NMR of YAG (1st and 2nd order Quad)">

.. only:: html

  .. image:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_4_27Al_YAG_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_1D_fitting_plot_4_27Al_YAG.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">²⁷Al MAS NMR of YAG (1st and 2nd order Quad)</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="²H MAS NMR of Methionine">

.. only:: html

  .. image:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_4_2H_quad_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_1D_fitting_plot_4_2H_quad.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">²H MAS NMR of Methionine</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="¹¹⁹Sn MAS NMR of SnO">

.. only:: html

  .. image:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_5_119Sn_sideband_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_1D_fitting_plot_5_119Sn_sideband.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">¹¹⁹Sn MAS NMR of SnO</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Extended Czjzek fitting of ¹³⁹La MAS NMR of La₀.₂Y₁.₈Si₂2O₇">

.. only:: html

  .. image:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_6_139La_Ext_Czjzek_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_1D_fitting_plot_6_139La_Ext_Czjzek.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Extended Czjzek fitting of ¹³⁹La MAS NMR of La₀.₂Y₁.₈Si₂2O₇</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="Fitting a Czjzek Model">

.. only:: html

  .. image:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_7_27Al_Extended_Czjzek_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_1D_fitting_plot_7_27Al_Extended_Czjzek.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Fitting a Czjzek Model</div>
    </div>


.. raw:: html

    </div>

2D Dataset Fitting
''''''''''''''''''



.. raw:: html

    <div class="sphx-glr-thumbnails">


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="¹³C 2D MAT NMR of L-Histidine">

.. only:: html

  .. image:: /fitting/2D_fitting/images/thumb/sphx_glr_plot_1_LHistidine_PASS_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_2D_fitting_plot_1_LHistidine_PASS.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">¹³C 2D MAT NMR of L-Histidine</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="⁸⁷Rb 2D QMAT NMR of Rb₂SO₄">

.. only:: html

  .. image:: /fitting/2D_fitting/images/thumb/sphx_glr_plot_1_Rb2SO4_QMAT_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_2D_fitting_plot_1_Rb2SO4_QMAT.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">⁸⁷Rb 2D QMAT NMR of Rb₂SO₄</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="¹⁷O 2D DAS NMR of Coesite">

.. only:: html

  .. image:: /fitting/2D_fitting/images/thumb/sphx_glr_plot_2_Coesite_DAS_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_2D_fitting_plot_2_Coesite_DAS.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">¹⁷O 2D DAS NMR of Coesite</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="⁸⁷Rb 2D 3QMAS NMR of RbNO₃">

.. only:: html

  .. image:: /fitting/2D_fitting/images/thumb/sphx_glr_plot_3_RbNO3_MQMAS_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_2D_fitting_plot_3_RbNO3_MQMAS.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">⁸⁷Rb 2D 3QMAS NMR of RbNO₃</div>
    </div>


.. raw:: html

    <div class="sphx-glr-thumbcontainer" tooltip="²H (I=1) 2D NMR CSA-Quad 1st order correlation spectrum.">

.. only:: html

  .. image:: /fitting/2D_fitting/images/thumb/sphx_glr_plot_4_NiCl2.2D2O_shifting-d_thumb.png
    :alt:

  :ref:`sphx_glr_fitting_2D_fitting_plot_4_NiCl2.2D2O_shifting-d.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">NiCl₂.2D₂O, ²H (I=1) Shifting-d echo</div>
    </div>


.. raw:: html

    </div>


.. toctree::
   :hidden:
   :includehidden:


   /fitting/1D_fitting/index.rst
   /fitting/2D_fitting/index.rst


.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-gallery

    .. container:: sphx-glr-download sphx-glr-download-python

      :download:`Download all examples in Python source code: fitting_python.zip </fitting/fitting_python.zip>`

    .. container:: sphx-glr-download sphx-glr-download-jupyter

      :download:`Download all examples in Jupyter notebooks: fitting_jupyter.zip </fitting/fitting_jupyter.zip>`


.. only:: html

 .. rst-class:: sphx-glr-signature

    `Gallery generated by Sphinx-Gallery <https://sphinx-gallery.github.io>`_