Simulation Examples¶

In this section, we use the mrsimulator tools to create spin systems and simulate spectrum with practical/experimental applications. The examples illustrate

building spin systems,
building NMR methods,
simulating spectrum, and
processing spectrum (e.g. adding line-broadening).

For mrsimulator applications related to least-squares fitting, see the Fitting Examples (Least Squares).

1D NMR simulation (crystalline solids)¶

The following examples are the NMR spectrum simulation of crystalline solids for the following methods:

Bloch decay method (BlochDecaySpectrum),
Central transition selective Bloch decay method (BlochDecayCentralTransitionSpectrum).
Generic one-dimensional method (Method1D).

Figure 23 Wollastonite, 29Si (I=1/2)¶

Figure 24 Potassium Sulfate, 33S (I=3/2)¶

Figure 25 Coesite, 17O (I=5/2)¶

Figure 26 Non-coincidental Quad and CSA, 17O (I=5/2)¶

Figure 27 Simulate arbitrary transitions (single-quantum)¶

Figure 28 Simulate arbitrary transitions (multi-quantum)¶

1D NMR simulation (macromolecules/amorphous solids)¶

The following examples are the NMR spectrum simulation of macromolecules and amorphous materials for the following methods:

Bloch decay method (BlochDecaySpectrum),
Central transition selective Bloch decay method (BlochDecayCentralTransitionSpectrum).

For NMR simulation of amorphous solids, we also show examples of simulating spectrum using user-deined model or using commonly accepted models such as Czjzek or extended Czjzek distribution.

Figure 29 Protein GB1, 13C and 15N (I=1/2)¶

Figure 30 Amorphous material, 29Si (I=1/2)¶

Figure 31 Amorphous material, 27Al (I=5/2)¶

Figure 32 Czjzek distribution (Shielding and Quadrupolar)¶

Figure 33 Extended Czjzek distribution (Shielding and Quadrupolar)¶

2D NMR simulation (Crystalline solids)¶

The following examples are the NMR spectrum simulation for crystalline solids. The examples include the illustrations for the following methods:

Triple-quantum variable-angle spinning (3Q-MAS) using the specialized ThreeQ_VAS() method.
Satellite-transition variable-angle spinning (ST-MAS) using the specialized ST1_VAS() method.
Switched angle spinning (SAS) using the generic Method2D() method.
Double hop Dynamic angle spinning (DAS) using the generic Method2D() method.
Correlation of anisotropies separated through echo refocusing (COASTER) using the generic Method2D() method.
Phase adjusted spinning sidebands (PASS) and Quadrupolar magic-angle turning (QMAT) using the specialized SSB2D() method.