:orphan:



.. _sphx_glr_fitting:

.. _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-clear"></div>



.. _sphx_glr_fitting_1D_fitting:

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



.. raw:: html

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

.. only:: html

 .. figure:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_1_31P_Na2PO4_MAS_thumb.png
     :alt: ³¹P MAS NMR of crystalline Na2PO4 (CSA)

     :ref:`sphx_glr_fitting_1D_fitting_plot_1_31P_Na2PO4_MAS.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/1D_fitting/plot_1_31P_Na2PO4_MAS

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_1_31p_Na2PO4_static_thumb.png
     :alt: ³¹P static NMR of crystalline Na2PO4 (CSA)

     :ref:`sphx_glr_fitting_1D_fitting_plot_1_31p_Na2PO4_static.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/1D_fitting/plot_1_31p_Na2PO4_static

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_2_13C_glycine_960Hz_thumb.png
     :alt: ¹³C MAS NMR of Glycine (CSA) [960 Hz]

     :ref:`sphx_glr_fitting_1D_fitting_plot_2_13C_glycine_960Hz.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/1D_fitting/plot_2_13C_glycine_960Hz

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_2_13C_glycine_multi_spectra_fit_thumb.png
     :alt: ¹³C MAS NMR of Glycine (CSA) multi-spectra fit

     :ref:`sphx_glr_fitting_1D_fitting_plot_2_13C_glycine_multi_spectra_fit.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/1D_fitting/plot_2_13C_glycine_multi_spectra_fit

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_2_PASS_cross_sections_thumb.png
     :alt: 1D PASS/MAT sideband order cross-section

     :ref:`sphx_glr_fitting_1D_fitting_plot_2_PASS_cross_sections.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/1D_fitting/plot_2_PASS_cross_sections

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_3_Na2SiO3_thumb.png
     :alt: ¹⁷O MAS NMR of crystalline Na₂SiO₃ (2nd order quad)

     :ref:`sphx_glr_fitting_1D_fitting_plot_3_Na2SiO3.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/1D_fitting/plot_3_Na2SiO3

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_4_11B_Quad_NMR_thumb.png
     :alt: ¹¹B MAS NMR of Lithium orthoborate crystal

     :ref:`sphx_glr_fitting_1D_fitting_plot_4_11B_Quad_NMR.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/1D_fitting/plot_4_11B_Quad_NMR

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_4_27Al_YAG_thumb.png
     :alt: ²⁷Al MAS NMR of YAG (1st and 2nd order Quad)

     :ref:`sphx_glr_fitting_1D_fitting_plot_4_27Al_YAG.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/1D_fitting/plot_4_27Al_YAG

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_4_2H_quad_thumb.png
     :alt: ²H MAS NMR of Methionine

     :ref:`sphx_glr_fitting_1D_fitting_plot_4_2H_quad.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/1D_fitting/plot_4_2H_quad

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/1D_fitting/images/thumb/sphx_glr_plot_5_119Sn_sideband_thumb.png
     :alt: ¹¹⁹Sn MAS NMR of SnO

     :ref:`sphx_glr_fitting_1D_fitting_plot_5_119Sn_sideband.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/1D_fitting/plot_5_119Sn_sideband
.. raw:: html

    <div class="sphx-glr-clear"></div>



.. _sphx_glr_fitting_2D_fitting:

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



.. raw:: html

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

.. only:: html

 .. figure:: /fitting/2D_fitting/images/thumb/sphx_glr_plot_1_LHistidine_PASS_thumb.png
     :alt: ¹³C 2D MAT NMR of L-Histidine

     :ref:`sphx_glr_fitting_2D_fitting_plot_1_LHistidine_PASS.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/2D_fitting/plot_1_LHistidine_PASS

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/2D_fitting/images/thumb/sphx_glr_plot_1_Rb2SO4_QMAT_thumb.png
     :alt: ⁸⁷Rb 2D QMAT NMR of Rb₂SO₄

     :ref:`sphx_glr_fitting_2D_fitting_plot_1_Rb2SO4_QMAT.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/2D_fitting/plot_1_Rb2SO4_QMAT

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/2D_fitting/images/thumb/sphx_glr_plot_2_Coesite_DAS_thumb.png
     :alt: ¹⁷O 2D DAS NMR of Coesite

     :ref:`sphx_glr_fitting_2D_fitting_plot_2_Coesite_DAS.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/2D_fitting/plot_2_Coesite_DAS

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/2D_fitting/images/thumb/sphx_glr_plot_3_RbNO3_MQMAS_thumb.png
     :alt: ⁸⁷Rb 2D 3QMAS NMR of RbNO₃

     :ref:`sphx_glr_fitting_2D_fitting_plot_3_RbNO3_MQMAS.py`

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/2D_fitting/plot_3_RbNO3_MQMAS

.. raw:: html

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

.. only:: html

 .. figure:: /fitting/2D_fitting/images/thumb/sphx_glr_plot_4_NiCl2.2D2O_shifting-d_thumb.png
     :alt: NiCl₂.2D₂O, ²H (I=1) Shifting-d echo

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

.. raw:: html

    </div>


.. toctree::
   :hidden:

   /fitting/2D_fitting/plot_4_NiCl2.2D2O_shifting-d
.. raw:: html

    <div class="sphx-glr-clear"></div>



.. only :: html

 .. container:: sphx-glr-footer
    :class: 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>`_