Simulation Gallery¶
In this section, we use the mrsimulator
tools to create spin systems and
simulate spectrum with practical/experimental applications. These examples illustrate
building spin systems (uncoupled and weakly-coupled),
building NMR methods,
simulating spectrum, and
processing spectrum (e.g. adding line-broadening).
For applications related to least-squares fitting, see the Fitting (Least Squares) Gallery.
1D NMR simulation (small molecules/crystalline solids)¶
The following examples are the NMR spectrum simulation of small molecules and crystalline solids for the following methods:
Bloch decay method (
BlochDecaySpectrum
),Central transition selective Bloch decay method (
BlochDecayCTSpectrum
).Generic one-dimensional method (
Method1D
).

Figure 84 Wollastonite, ²⁹Si (I=1/2)¶

Figure 85 Potassium Sulfate, ³³S (I=3/2)¶

Figure 86 Coesite, ¹⁷O (I=5/2)¶

Figure 92 Writing Custom methods (HahnEcho)¶
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 (
BlochDecayCTSpectrum
).
For NMR simulation of amorphous solids, we also show examples of simulating spectrum using user-defined model or using commonly accepted models such as Czjzek or extended Czjzek distribution.

Figure 93 Protein GB1, ¹³C and ¹⁵N (I=1/2)¶

Figure 94 Amorphous material, ²⁹Si (I=1/2)¶

Figure 95 Amorphous material, ²⁷Al (I=5/2)¶
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 (i.e., 3Q-MAS) using the specialized
ThreeQ_VAS()
method.Satellite-transition variable-angle spinning (i.e., ST-MAS) using the specialized
ST1_VAS()
method.Switched Angle Spinning (SAS) using the generic
Method()
object.MAS-detected Dynamic Angle Spinning (DAS) using the generic
Method()
object.Correlation of Anisotropies Separated Through Echo Refocusing (COASTER) using the generic
Method()
object.Phase Adjusted Spinning Sidebands (PASS and QPASS) and Magic-Angle Turning (MAT and QMAT) using the specialized
SSB2D()
method.

Figure 98 RbNO₃, ⁸⁷Rb (I=3/2) 3QMAS¶

Figure 99 Albite, ²⁷Al (I=5/2) 3QMAS¶

Figure 100 RbNO₃, ⁸⁷Rb (I=3/2) STMAS¶

Figure 101 Rb₂SO₄, ⁸⁷Rb (I=3/2) SAS¶

Figure 102 Rb₂CrO₄, ⁸⁷Rb (I=3/2) SAS¶

Figure 103 Coesite, ¹⁷O (I=5/2) 3QMAS¶

Figure 104 Coesite, ¹⁷O (I=5/2) DAS¶

Figure 105 Rb₂CrO₄, ⁸⁷Rb (I=3/2) COASTER¶

Figure 106 Itraconazole, ¹³C (I=1/2) PASS¶

Figure 107 Rb₂SO₄, ⁸⁷Rb (I=3/2) QMAT¶

Figure 108 Wollastonite, ²⁹Si (I=1/2), MAF¶

Figure 109 MCl₂.2D₂O, ²H (I=1) Shifting-d echo¶
2D NMR simulation (Disordered/Amorphous solids)¶
The following examples are the NMR spectrum simulation for amorphous solids. The examples include the illustrations for the following methods:
Triple-quantum variable-angle spinning (
ThreeQ_VAS()
)

Figure 110 Simulating site disorder (crystalline)¶

Figure 111 Czjzek distribution, ²⁷Al (I=5/2) 3QMAS¶