# 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(