# Get the spectral dimension parameters from the experiment.
spectral_dims = get_spectral_dimensions(experiment)
static1D = BlochDecaySpectrum(
channels=["31P"],
magnetic_flux_density=9.395, # in T
rotor_frequency=0, # in Hz
spectral_dimensions=spectral_dims,
experiment=experiment, # experimental dataset
)
# Optimize the script by pre-setting the transition pathways for each spin system from
# the method.
for sys in spin_systems:
sys.transition_pathways = static1D.get_transition_pathways(sys)
# %%
# **Guess Model Spectrum**
# Simulation
# ----------
sim = Simulator(spin_systems=spin_systems, methods=[static1D])
sim.run()
# Post Simulation Processing
# --------------------------
processor = sp.SignalProcessor(operations=[
sp.IFFT(),
sp.apodization.Gaussian(FWHM="3000 Hz"),
sp.FFT(),
# Get the spectral dimension parameters from the experiment.
spectral_dims = get_spectral_dimensions(experiment)
MAS = BlochDecaySpectrum(
channels=["2H"],
magnetic_flux_density=9.395, # in T
rotor_frequency=4517.1, # in Hz
spectral_dimensions=spectral_dims,
experiment=experiment, # experimental dataset
)
# Optimize the script by pre-setting the transition pathways for each spin system from
# the method.
for sys in spin_systems:
sys.transition_pathways = MAS.get_transition_pathways(sys)
# %%
# **Guess Model Spectrum**
# Simulation
# ----------
sim = Simulator(spin_systems=spin_systems, methods=[MAS])
sim.run()
# Post Simulation Processing
# --------------------------
processor = sp.SignalProcessor(operations=[
sp.IFFT(),
sp.apodization.Exponential(FWHM="60 Hz"),
sp.FFT(),
# Get the dimension information from the experiment.
spectral_dims = get_spectral_dimensions(pass_cross_section)
PASS = BlochDecaySpectrum(
channels=["13C"],
magnetic_flux_density=9.395, # in T
rotor_frequency=1500, # in Hz
spectral_dimensions=spectral_dims,
experiment=pass_cross_section, # also add the measurement to the method.
)
# Optimize the script by pre-setting the transition pathways for each spin system from
# the method.
for sys in spin_systems:
sys.transition_pathways = PASS.get_transition_pathways(sys)
# %%
# **Guess Spectrum**
# Simulation
# ----------
sim = Simulator(spin_systems=spin_systems, methods=[PASS])
sim.run()
# Post Simulation Processing
# --------------------------
processor = sp.SignalProcessor(operations=[sp.Scale(factor=2000)])
processed_data = processor.apply_operations(
data=sim.methods[0].simulation).real
# returns an array of two spectral dimensions corresponding to the 2D PASS dimensions.
# Use the spectral dimension that is along the anisotropic dimensions for the
# BlochDecaySpectrum method.
spectral_dims = get_spectral_dimensions(pass_data)
method = BlochDecaySpectrum(
channels=["13C"],
magnetic_flux_density=9.4, # in T
rotor_frequency=1500, # in Hz
spectral_dimensions=[spectral_dims[0]],
experiment=data1D, # also add the measurement to the method.
)
# Optimize the script by pre-setting the transition pathways for each spin system from
# the method.
for sys in spin_systems:
sys.transition_pathways = method.get_transition_pathways(sys)
# %%
# **Guess Spectrum**
# Simulation
# ----------
sim = Simulator()
sim.spin_systems = spin_systems # add the spin systems
sim.methods = [method] # add the method
sim.run()
# Post Simulation Processing
# --------------------------
processor = sp.SignalProcessor(operations=[sp.Scale(factor=1)])
processed_data = processor.apply_operations(