.. only:: html

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

        Click :ref:`here <sphx_glr_download_examples_2D_simulation(crystalline)_plot_7_QSSB_Rb2SO4.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_2D_simulation(crystalline)_plot_7_QSSB_Rb2SO4.py:


Rb2SO4, 87Rb (I=3/2) QMAT
^^^^^^^^^^^^^^^^^^^^^^^^^

87Rb (I=3/2) Quadrupolar Magic-angle turning (QMAT)
simulation.

The following is a simulation of the QMAT spectrum of :math:`\text{Rb}_2\text{SiO}_4`.
The 2D QMAT spectrum is a correlation of finite speed MAS to an infinite speed MAS
spectrum. The parameters for the simulation are obtained from Walder `et. al.` [#f1]_.


.. code-block:: python

    import matplotlib as mpl
    import matplotlib.pyplot as plt
    from mrsimulator import Simulator, SpinSystem, Site
    from mrsimulator.methods import SSB2D

    # global plot configuration
    font = {"size": 9}
    mpl.rc("font", **font)
    mpl.rcParams["figure.figsize"] = [4.5, 3.0]








Generate the site and spin system objects.


.. code-block:: python

    sites = [
        Site(
            isotope="87Rb",
            isotropic_chemical_shift=16,  # in ppm
            quadrupolar={"Cq": 5.3e6, "eta": 0.1},  # Cq in Hz
        ),
        Site(
            isotope="87Rb",
            isotropic_chemical_shift=40,  # in ppm
            quadrupolar={"Cq": 2.6e6, "eta": 1.0},  # Cq in Hz
        ),
    ]
    spin_systems = [SpinSystem(sites=[s]) for s in sites]








Use the ``SSB2D`` method to simulate a PASS, MAT, QPASS, QMAT, or any equivalent
sideband separation spectrum. Here, we use the method to generate a QMAT spectrum.
The QMAT method is created from the ``SSB2D`` method in the same as a PASS or MAT
method. The difference is that the observed channel is a half-integer quadrupolar
spin instead of a spin I=1/2.


.. code-block:: python

    qmat = SSB2D(
        channels=["87Rb"],
        magnetic_flux_density=9.4,
        rotor_frequency=2604,
        spectral_dimensions=[
            {
                "count": 32 * 4,
                "spectral_width": 2604 * 32,  # in Hz
                "label": "Anisotropic dimension",
            },
            {
                "count": 512,
                "spectral_width": 50000,  # in Hz
                "label": "High speed MAS dimension",
            },
        ],
    )








Create the Simulator object, add the method and spin system objects, and
run the simulation.


.. code-block:: python

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

    # For 2D spinning sideband simulation, set the number of spinning sidebands in the
    # Simulator.config object to `spectral_width/rotor_frequency` along the sideband
    # dimension.
    sim.config.number_of_sidebands = 32
    sim.run()








The plot of the simulation.


.. code-block:: python

    data = sim.methods[0].simulation
    ax = plt.subplot(projection="csdm")
    cb = ax.imshow(data / data.max(), aspect="auto", cmap="gist_ncar_r", vmax=0.15)
    plt.colorbar(cb)
    ax.invert_xaxis()
    ax.set_ylim(200, -200)
    plt.tight_layout()
    plt.show()




.. image:: /examples/2D_simulation(crystalline)/images/sphx_glr_plot_7_QSSB_Rb2SO4_001.png
    :alt: plot 7 QSSB Rb2SO4
    :class: sphx-glr-single-img





.. [#f1] Walder, B. J., Dey, K .K, Kaseman, D. C., Baltisberger, J. H., and Philip J.
      Grandinetti. Sideband separation experiments in NMR with phase incremented echo
      train acquisition, J. Chem. Phys. (2013) **138**, 174203.
      `DOI:10.1063/1.4803142 <https://doi.org/10.1063/1.4803142>`_


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

   **Total running time of the script:** ( 0 minutes  0.326 seconds)


.. _sphx_glr_download_examples_2D_simulation(crystalline)_plot_7_QSSB_Rb2SO4.py:


.. only :: html

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