.. only:: html

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

        Click :ref:`here <sphx_glr_download_examples_1D_simulation(crystalline)_plot_0_Wollastonite.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_0_Wollastonite.py:


Wollastonite, 29Si (I=1/2)
^^^^^^^^^^^^^^^^^^^^^^^^^^

29Si (I=1/2) spinning sideband simulation.

Wollastonite is a high-temperature calcium-silicate,
:math:`\beta−\text{Ca}_3\text{Si}_3\text{O}_9`, with three distinct
:math:`^{29}\text{Si}` sites. The :math:`^{29}\text{Si}` tensor parameters
were obtained from Hansen `et. al.` [#f1]_


.. 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 BlochDecaySpectrum

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








**Step 1:** Create the sites.


.. code-block:: python

    S29_1 = Site(
        isotope="29Si",
        isotropic_chemical_shift=-89.0,  # in ppm
        shielding_symmetric={"zeta": 59.8, "eta": 0.62},  # zeta in ppm
    )
    S29_2 = Site(
        isotope="29Si",
        isotropic_chemical_shift=-89.5,  # in ppm
        shielding_symmetric={"zeta": 52.1, "eta": 0.68},  # zeta in ppm
    )
    S29_3 = Site(
        isotope="29Si",
        isotropic_chemical_shift=-87.8,  # in ppm
        shielding_symmetric={"zeta": 69.4, "eta": 0.60},  # zeta in ppm
    )

    sites = [S29_1, S29_2, S29_3]  # all sites








**Step 2:** Create the spin systems from these sites. Again, we create three
single-site spin systems for better performance.


.. code-block:: python

    spin_systems = [SpinSystem(sites=[s]) for s in sites]








**Step 3:** Create a Bloch decay spectrum method.


.. code-block:: python

    method = BlochDecaySpectrum(
        channels=["29Si"],
        magnetic_flux_density=14.1,  # in T
        rotor_frequency=1500,  # in Hz
        spectral_dimensions=[
            {
                "count": 2048,
                "spectral_width": 25000,  # in Hz
                "reference_offset": -10000,  # in Hz
                "label": r"$^{29}$Si resonances",
            }
        ],
    )








**Step 4:** Create the Simulator object and add the method and spin system objects.


.. code-block:: python

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








**Step 5:** 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_0_Wollastonite_001.png
    :alt: plot 0 Wollastonite
    :class: sphx-glr-single-img





**Step 6:** Add post-simulation signal processing.


.. code-block:: python

    processor = sp.SignalProcessor(
        operations=[sp.IFFT(), apo.Exponential(FWHM="70 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_0_Wollastonite_002.png
    :alt: plot 0 Wollastonite
    :class: sphx-glr-single-img





.. [#f1] Hansen, M. R., Jakobsen, H. J., Skibsted, J., :math:`^{29}\text{Si}`
      Chemical Shift Anisotropies in Calcium Silicates from High-Field
      :math:`^{29}\text{Si}` MAS NMR Spectroscopy, Inorg. Chem. 2003,
      **42**, *7*, 2368-2377.
      `DOI: 10.1021/ic020647f <https://doi.org/10.1021/ic020647f>`_


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

   **Total running time of the script:** ( 0 minutes  1.045 seconds)


.. _sphx_glr_download_examples_1D_simulation(crystalline)_plot_0_Wollastonite.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_0_Wollastonite.ipynb
      :alt: Launch binder
      :width: 150 px


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

     :download:`Download Python source code: plot_0_Wollastonite.py <plot_0_Wollastonite.py>`



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

     :download:`Download Jupyter notebook: plot_0_Wollastonite.ipynb <plot_0_Wollastonite.ipynb>`


.. only:: html

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

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