The nb links lead to an executable mathematica notebook. The pdf links provide a non-executable file for viewing.
- 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.
- Simple simulations of NMR experiments in liquids, including polarization transfer and multiple-quantum filtration
- Simulations of NMR experiments in solids, including magic-angle spinning, powder averaging, and multiple-pulse sequences.
- Setting up Hamiltonians for complex spin systems, and simulation of spectra.
last update: 19-Aug-2017
Basic examples
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| 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 |
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| 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, pdf) routines: Trajectory, DoubleCommutationSuperoperator |
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| Spin echo | 3.0+ | 19-Aug-17 | illustrates ensemble averaging of signals with a user-defined ensemble of precession frequencies. (nb, pdf) routines: Signal1D, EnsembleAverage |
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| Inversion recovery | 3.0+ | 19-Aug-17 | illustrates thermalization of relaxation superoperators, so that the spin system relaxes to the correct thermal equilibrium magnetization. (nb, pdf) routines: Trajectory, DoubleCommutationSuperoperator, ThermalizeSuperoperator, ThermalEquilibriumDensityOperator |
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| Shaped pulses | 3.0+ | 19-Aug-17 | shows how to define and simulate pulses with continuous shapes. (nb, pdf) routines: Trajectory, ShapeFunction, TransformationAmplitude |
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| 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. (nb, pdf) See also Shaped pulses (above)routines: Trajectory, ShapeFunction |
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| Relaxation | 3.0+ | 19-Aug-17 | arbitrary incorporation of relaxation into operator trajectory simulation. (nb, pdf) See also Inversion recovery (above)routines: Trajectory, CombineGenerators, BackgroundGenerator, ProjectionSuperoperator |
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Liquid-state NMR examples
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| INEPT | 3.0+ |
19-Aug-17 |
demonstrates polarization transfer. (nb, pdf) routines: Trajectory, Signal1D, Chronology |
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| INADEQUATE | 3.0+ |
19-Aug-17 |
demonstrates multiple-quantum filtration. (nb, pdf) routines: Trajectory, CoherenceOrderFiltrationSuperoperator, Chronology |
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| Homonuclear NOE | 3.0+ |
19-Aug-17 |
demonstrates transient and steady-state NOE. (nb , pdf ) routines: Trajectory, Signal1D, DoubleCommutationSuperoperator, ThermalizeSuperoperator, ThermalEquilibriumDensityOperator |
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| TOCSY | 3.0+ |
19-Aug-17 |
illustrates propagation of magnetization down a chain of scalar-coupled spins, as in a TOCSY experiment. (nb, pdf) routines: TransformationAmplitudeTable, RepeatEvent |
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Solid-state NMR examples
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| 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, pdf) routines: Signal1D, EnsembleAverage, SignalCalculationMethod, OrientationsAndWeights, PeriodicFunction |
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| Homonuclear decoupling | 3.0+ |
19-Aug-17 |
demonstrates homonuclear decoupling using multiple-pulse sequences in a static solid. (nb, pdf) routines: Signal1D |
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| 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. (nb, pdf) routines: Trajectory, Signal1D, EnsembleAverage, OrientationsAndWeights, PeriodicFunction, DoubleCommutationSuperoperator |
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| REDOR | 3.0+ | 19-Aug-17 | A multiple-pulse sequence in the presence of magic-angle spinning. A good illustration of trajectory capabilities. (nb, pdf) routines: Trajectory, EnsembleAverage, RepeatEvent, OrientationsAndWeights, PeriodicFunction, TransformationAmplitudeTable |
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Liquid-crystal NMR examples
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| D2 spectral simulations | 3.0+ | 19-Aug-17 | a spectral simulation for two coupled deuterons in a liquid crystal (nb, pdf) routines: Signal1D |
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