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 (uncoupled and weakly-coupled),

• 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 (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 26 Wollastonite, ²⁹Si (I=1/2)

Figure 27 Potassium Sulfate, ³³S (I=3/2)

Figure 28 Coesite, ¹⁷O (I=5/2)

Figure 29 Non-coincidental Quad and CSA, ¹⁷O (I=5/2)

Figure 30 Arbitrary spin transition (single-quantum)

Figure 31 Arbitrary spin transition (multi-quantum)

Figure 32 Coupled spin-1/2 (Static dipolar spectrum)

Figure 33 Coupled spins 5/2-9/2 (Quad + J-coupling)

Figure 34 Coupled spin-1/2 (CSA + heteronuclear dipolar + J-couplings)

Figure 35 Ethanol Revisited (¹H and ¹³C NMR)

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 39 Protein GB1, ¹³C and ¹⁵N (I=1/2)

Figure 40 Amorphous material, ²⁹Si (I=1/2)

Figure 41 Amorphous material, ²⁷Al (I=5/2)

Figure 42 Czjzek distribution (Shielding and Quadrupolar)

Figure 43 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 Method2D() method.

• MAS-detected 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 QPASS) and Magic-Angle Turning (MAT and QMAT) using the specialized SSB2D() method.

Figure 44 RbNO₃, ⁸⁷Rb (I=3/2) 3QMAS

Figure 45 Albite, ²⁷Al (I=5/2) 3QMAS

Figure 46 RbNO₃, ⁸⁷Rb (I=3/2) STMAS

Figure 47 Rb₂SO₄, ⁸⁷Rb (I=3/2) SAS

Figure 48 Rb₂CrO₄, ⁸⁷Rb (I=3/2) SAS

Figure 49 Coesite, ¹⁷O (I=5/2) 3QMAS

Figure 50 Coesite, ¹⁷O (I=5/2) DAS

Figure 51 Rb₂CrO₄, ⁸⁷Rb (I=3/2) COASTER

Figure 52 Itraconazole, ¹³C (I=1/2) PASS

Figure 53 Rb₂SO₄, ⁸⁷Rb (I=3/2) QMAT

Figure 54 Wollastonite, ²⁹Si (I=1/2), MAF

Figure 55 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 56 Simulating site disorder (crystalline)

Figure 57 Czjzek distribution, ²⁷Al (I=5/2) 3QMAS