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Illustrative NMR examples

The nb links lead to an executable mathematica notebook. The pdf links provide a non-executable file for viewing.

 


Basic examples

  • Illustrate basis techniques for simulating NMR properties, including trajectories of density operator components during a pulse sequence, ensemble averaging, plotting of pulse sequence performance, simulation and Fourier transformation of uniformly sampled NMR signals, and relaxation.

Liquid-state NMR examples

  • Simple simulations of NMR experiments in liquids, including polarization transfer and multiple-quantum filtration

Solid-state NMR examples

  • Simulations of NMR experiments in solids, including magic-angle spinning, powder averaging, and multiple-pulse sequences.

Liquid-crystal NMR examples

  • Setting up Hamiltonians for complex spin systems, and simulation of spectra.

last update: 19-Aug-2017


 

 

Basic examples


Version


Updated


Description of example


Composite pulse 3.0+ 19-Aug-17 illustrates simulation and 3D plotting of magnetization vector trajectories, and contour plotting of pulse sequence performance.  (nb , pdf ) routines: Trajectory, TransformationAmplitude




Amplitude modulated rf field 3.0+ 19-Aug-17 illustrates simulation of events with a smooth time-dependence. In the second part of the notebook, relaxation is included as well as the time-dependent Hamiltonian.  (nb, pdfroutines: Trajectory, DoubleCommutationSuperoperator




Spin echo 3.0+ 19-Aug-17 illustrates ensemble averaging of signals with a user-defined ensemble of precession frequencies.  (nbpdfroutines: Signal1D, EnsembleAverage




Inversion recovery 3.0+ 19-Aug-17 illustrates thermalization of relaxation superoperators, so that the spin system relaxes to the correct thermal equilibrium magnetization. (nbpdfroutines: Trajectory, DoubleCommutationSuperoperator, ThermalizeSuperoperator, ThermalEquilibriumDensityOperator




Shaped pulses 3.0+ 19-Aug-17 shows how to define and simulate pulses with continuous shapes.  (nbpdfroutines: Trajectory, ShapeFunction, TransformationAmplitude




Time-dependent pulse shapes 3.0+ 19-Aug-17 a more general demonstration of how to input arbitrary pulse shapes, using explicit local and global time variables.   (nbpdf)   See also Shaped pulses (above)routines: Trajectory, ShapeFunction




Relaxation 3.0+ 19-Aug-17 arbitrary incorporation of relaxation into operator trajectory simulation.   (nbpdf)   See also Inversion recovery (above)routines: Trajectory, CombineGenerators, BackgroundGenerator, ProjectionSuperoperator




Liquid-state NMR examples


Version


Updated


Description of example


INEPT 3.0+

19-Aug-17

demonstrates polarization transfer.  (nbpdfroutines: Trajectory, Signal1D, Chronology




INADEQUATE 3.0+

19-Aug-17

demonstrates multiple-quantum filtration.  (nbpdfroutines: Trajectory, CoherenceOrderFiltrationSuperoperator, Chronology




Homonuclear NOE 3.0+

19-Aug-17

demonstrates transient and steady-state NOE.  (nb , pdf ) routines: Trajectory, Signal1D, DoubleCommutationSuperoperator, ThermalizeSuperoperator, ThermalEquilibriumDensityOperator




TOCSY 3.0+

19-Aug-17

illustrates propagation of magnetization down a chain of scalar-coupled spins, as in a TOCSY experiment.  (nbpdfroutines: TransformationAmplitudeTable, RepeatEvent




Solid-state NMR examples


Version


Updated


Description of example


MAS sidebands 3.0+

19-Aug-17

Calculation of magic-angle-spinning sidebands for an isolated spin-1/2 ensemble with CSA, in a rotating solid.  (nb, pdfroutines: Signal1D, EnsembleAverage, SignalCalculationMethod, OrientationsAndWeights, PeriodicFunction




Homonuclear decoupling 3.0+

19-Aug-17

demonstrates homonuclear decoupling using multiple-pulse sequences in a static solid. (nbpdfroutines: Signal1D




Rotational resonance 3.0+

19-Aug-17

Demonstrates rotational resonance in a magic-angle spinning solid. Includes the simulation of rotationally-driven magnetization exchange in the presence of zero-quantum relaxation.  (nbpdfroutines: Trajectory, Signal1D, EnsembleAverage, OrientationsAndWeights, PeriodicFunction, DoubleCommutationSuperoperator




REDOR 3.0+ 19-Aug-17 A multiple-pulse sequence in the presence of magic-angle spinning. A good illustration of trajectory capabilities.  (nb, pdfroutines: Trajectory, EnsembleAverage, RepeatEvent, OrientationsAndWeights, PeriodicFunction, TransformationAmplitudeTable




Liquid-crystal NMR examples


Version


Updated


Description of example


D2 spectral simulations 3.0+ 19-Aug-17 a spectral simulation for two coupled deuterons in a liquid crystal  (nbpdfroutines: Signal1D




 

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