.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "examples/1D_simulation(crystalline)/plot_1_PotassiumSulfate.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        Click :ref:`here <sphx_glr_download_examples_1D_simulation(crystalline)_plot_1_PotassiumSulfate.py>`
        to download the full example code

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_examples_1D_simulation(crystalline)_plot_1_PotassiumSulfate.py:


Potassium Sulfate, ³³S (I=3/2)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

³³S (I=3/2) quadrupolar spectrum simulation.

.. GENERATED FROM PYTHON SOURCE LINES 9-12

The following example is the :math:`^{33}\text{S}` NMR spectrum simulation of
potassium sulfate (:math:`\text{K}_2\text{SO}_4`). The quadrupole tensor parameters
for :math:`^{33}\text{S}` is obtained from Moudrakovski `et al.` [#f3]_

.. GENERATED FROM PYTHON SOURCE LINES 12-21

.. code-block:: default

    import matplotlib.pyplot as plt

    from mrsimulator import Simulator, SpinSystem, Site
    from mrsimulator import signal_processor as sp
    from mrsimulator.method.lib import BlochDecayCTSpectrum
    from mrsimulator.spin_system.tensors import SymmetricTensor
    from mrsimulator.method import SpectralDimension









.. GENERATED FROM PYTHON SOURCE LINES 23-24

**Step 1:** Create the spin system

.. GENERATED FROM PYTHON SOURCE LINES 24-32

.. code-block:: default

    site = Site(
        name="33S",
        isotope="33S",
        isotropic_chemical_shift=335.7,  # in ppm
        quadrupolar=SymmetricTensor(Cq=0.959e6, eta=0.42),  # Cq is in Hz
    )
    spin_system = SpinSystem(sites=[site])








.. GENERATED FROM PYTHON SOURCE LINES 33-34

**Step 2:** Create a central transition selective Bloch decay spectrum method.

.. GENERATED FROM PYTHON SOURCE LINES 34-53

.. code-block:: default

    method = BlochDecayCTSpectrum(
        channels=["33S"],
        magnetic_flux_density=21.14,  # in T
        rotor_frequency=14000,  # in Hz
        spectral_dimensions=[
            SpectralDimension(
                count=2048,
                spectral_width=5000,  # in Hz
                reference_offset=22500,  # in Hz
                label=r"$^{33}$S resonances",
            )
        ],
    )

    # A graphical representation of the method object.
    plt.figure(figsize=(4, 2.5))
    method.plot()
    plt.show()




.. image-sg:: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_1_PotassiumSulfate_001.png
   :alt: BlochDecayCTSpectrum
   :srcset: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_1_PotassiumSulfate_001.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 54-55

**Step 3:** Create the Simulator object and add method and spin system objects.

.. GENERATED FROM PYTHON SOURCE LINES 55-59

.. code-block:: default

    sim = Simulator()
    sim.spin_systems = [spin_system]  # add the spin system
    sim.methods = [method]  # add the method








.. GENERATED FROM PYTHON SOURCE LINES 60-61

**Step 4:** Simulate the spectrum.

.. GENERATED FROM PYTHON SOURCE LINES 61-71

.. code-block:: default

    sim.run()

    # The plot of the simulation before signal processing.
    plt.figure(figsize=(4.25, 3.0))
    ax = plt.subplot(projection="csdm")
    ax.plot(sim.methods[0].simulation.real, color="black", linewidth=1)
    ax.invert_xaxis()
    plt.tight_layout()
    plt.show()




.. image-sg:: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_1_PotassiumSulfate_002.png
   :alt: plot 1 PotassiumSulfate
   :srcset: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_1_PotassiumSulfate_002.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 72-73

**Step 5:** Add post-simulation signal processing.

.. GENERATED FROM PYTHON SOURCE LINES 73-86

.. code-block:: default

    processor = sp.SignalProcessor(
        operations=[sp.IFFT(), sp.apodization.Exponential(FWHM="10 Hz"), sp.FFT()]
    )
    processed_dataset = processor.apply_operations(dataset=sim.methods[0].simulation)

    # The plot of the simulation after signal processing.
    plt.figure(figsize=(4.25, 3.0))
    ax = plt.subplot(projection="csdm")
    ax.plot(processed_dataset.real, color="black", linewidth=1)
    ax.invert_xaxis()
    plt.tight_layout()
    plt.show()




.. image-sg:: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_1_PotassiumSulfate_003.png
   :alt: plot 1 PotassiumSulfate
   :srcset: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_1_PotassiumSulfate_003.png
   :class: sphx-glr-single-img





.. GENERATED FROM PYTHON SOURCE LINES 87-91

.. [#f3] Moudrakovski, I., Lang, S., Patchkovskii, S., and Ripmeester, J. High field
      :math:`^{33}\text{S}` solid state NMR and first-principles calculations in
      potassium sulfates. J. Phys. Chem. A, 2010, **114**, *1*, 309–316.
      `DOI: 10.1021/jp908206c <https://doi.org/10.1021/jp908206c>`_


.. rst-class:: sphx-glr-timing

   **Total running time of the script:** ( 0 minutes  0.667 seconds)


.. _sphx_glr_download_examples_1D_simulation(crystalline)_plot_1_PotassiumSulfate.py:


.. only :: html

 .. container:: sphx-glr-footer
    :class: sphx-glr-footer-example



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

     :download:`Download Python source code: plot_1_PotassiumSulfate.py <plot_1_PotassiumSulfate.py>`



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

     :download:`Download Jupyter notebook: plot_1_PotassiumSulfate.ipynb <plot_1_PotassiumSulfate.ipynb>`


.. only:: html

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

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