.. DO NOT EDIT. .. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY. .. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE: .. "examples/1D_simulation(crystalline)/plot_0_Wollastonite.py" .. LINE NUMBERS ARE GIVEN BELOW. .. only:: html .. note:: :class: sphx-glr-download-link-note Click :ref:`here ` to download the full example code .. 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. .. GENERATED FROM PYTHON SOURCE LINES 9-13 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]_ .. GENERATED FROM PYTHON SOURCE LINES 13-22 .. 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 BlochDecaySpectrum from mrsimulator.spin_system.tensors import SymmetricTensor from mrsimulator.method import SpectralDimension .. GENERATED FROM PYTHON SOURCE LINES 24-25 **Step 1:** Create the sites. .. GENERATED FROM PYTHON SOURCE LINES 25-41 .. code-block:: default Si29_1 = Site( isotope="29Si", isotropic_chemical_shift=-89.0, # in ppm shielding_symmetric=SymmetricTensor(zeta=59.8, eta=0.62), # zeta in ppm ) Si29_2 = Site( isotope="29Si", isotropic_chemical_shift=-89.5, # in ppm shielding_symmetric=SymmetricTensor(zeta=52.1, eta=0.68), # zeta in ppm ) Si29_3 = Site( isotope="29Si", isotropic_chemical_shift=-87.8, # in ppm shielding_symmetric=SymmetricTensor(zeta=69.4, eta=0.60), # zeta in ppm ) .. GENERATED FROM PYTHON SOURCE LINES 42-44 **Step 2:** Create the spin systems from these sites. Again, we create three single-site spin systems for better performance. .. GENERATED FROM PYTHON SOURCE LINES 44-50 .. code-block:: default spin_systems = [ SpinSystem(sites=[Si29_1]), SpinSystem(sites=[Si29_2]), SpinSystem(sites=[Si29_3]), ] .. GENERATED FROM PYTHON SOURCE LINES 51-52 **Step 3:** Create a Bloch decay spectrum method. .. GENERATED FROM PYTHON SOURCE LINES 52-71 .. code-block:: default method = BlochDecaySpectrum( channels=["29Si"], magnetic_flux_density=14.1, # in T rotor_frequency=1500, # in Hz spectral_dimensions=[ SpectralDimension( count=2048, spectral_width=25000, # in Hz reference_offset=-10000, # in Hz label=r"$^{29}$Si resonances", ) ], ) # A graphical representation of the method object. plt.figure(figsize=(4, 2)) method.plot() plt.show() .. image-sg:: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_0_Wollastonite_001.png :alt: BlochDecaySpectrum :srcset: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_0_Wollastonite_001.png :class: sphx-glr-single-img .. GENERATED FROM PYTHON SOURCE LINES 72-73 **Step 4:** Create the Simulator object and add the method and spin system objects. .. GENERATED FROM PYTHON SOURCE LINES 73-77 .. code-block:: default sim = Simulator() sim.spin_systems = spin_systems # add the spin systems sim.methods = [method] # add the method .. GENERATED FROM PYTHON SOURCE LINES 78-79 **Step 5:** Simulate the spectrum. .. GENERATED FROM PYTHON SOURCE LINES 79-89 .. 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_0_Wollastonite_002.png :alt: plot 0 Wollastonite :srcset: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_0_Wollastonite_002.png :class: sphx-glr-single-img .. GENERATED FROM PYTHON SOURCE LINES 90-91 **Step 6:** Add post-simulation signal processing. .. GENERATED FROM PYTHON SOURCE LINES 91-104 .. code-block:: default processor = sp.SignalProcessor( operations=[sp.IFFT(), sp.apodization.Exponential(FWHM="70 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_0_Wollastonite_003.png :alt: plot 0 Wollastonite :srcset: /examples/1D_simulation(crystalline)/images/sphx_glr_plot_0_Wollastonite_003.png :class: sphx-glr-single-img .. GENERATED FROM PYTHON SOURCE LINES 105-110 .. [#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 `_ .. rst-class:: sphx-glr-timing **Total running time of the script:** ( 0 minutes 1.162 seconds) .. _sphx_glr_download_examples_1D_simulation(crystalline)_plot_0_Wollastonite.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_0_Wollastonite.py ` .. container:: sphx-glr-download sphx-glr-download-jupyter :download:`Download Jupyter notebook: plot_0_Wollastonite.ipynb ` .. only:: html .. rst-class:: sphx-glr-signature `Gallery generated by Sphinx-Gallery `_