.. 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 or to run this example in your browser via Binder
    .. 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.

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]_


.. code-block:: python

    import matplotlib as mpl
    import matplotlib.pyplot as plt
    import mrsimulator.signal_processing as sp
    import mrsimulator.signal_processing.apodization as apo
    from mrsimulator import Simulator, SpinSystem, Site
    from mrsimulator.methods import BlochDecayCentralTransitionSpectrum

    # global plot configuration
    mpl.rcParams["figure.figsize"] = [4.5, 3.0]








**Step 1:** Create the spin system


.. code-block:: python

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








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


.. code-block:: python

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








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


.. code-block:: python

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








**Step 4:** Simulate the spectrum.


.. code-block:: python

    sim.run()

    # The plot of the simulation before signal processing.
    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:: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_1_PotassiumSulfate_001.png
    :alt: plot 1 PotassiumSulfate
    :class: sphx-glr-single-img





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


.. code-block:: python

    processor = sp.SignalProcessor(
        operations=[sp.IFFT(), apo.Exponential(FWHM="10 Hz"), sp.FFT()]
    )
    processed_data = processor.apply_operations(data=sim.methods[0].simulation)

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




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





.. [#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  0.409 seconds)


.. _sphx_glr_download_examples_1D_simulation(crystalline)_plot_1_PotassiumSulfate.py:


.. only :: html

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


  .. container:: binder-badge

    .. image:: images/binder_badge_logo.svg
      :target: https://mybinder.org/v2/gh/DeepanshS/mrsimulator/master?urlpath=lab/tree/docs/_build/html/../../notebooks/examples/1D_simulation(crystalline)/plot_1_PotassiumSulfate.ipynb
      :alt: Launch binder
      :width: 150 px


  .. 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>`_