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

Figure 88 Arbitrary spin transition (single-quantum)

Figure 89 Arbitrary spin transition (multi-quantum)

Figure 90 Coupled spin-1/2 (Static dipolar spectrum)

Figure 91 Coupled spin-1/2 (CSA + heteronuclear dipolar + J-couplings)

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)

Figure 96 Czjzek distribution (Shielding and Quadrupolar)

Figure 97 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 (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