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).

Wollastonite, ²⁹Si (I=1/2)

Influence of 14N on 13C NMR MAS spectra of glycine

Potassium Sulfate, ³³S (I=3/2)

Coesite, ¹⁷O (I=5/2)

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

Arbitrary spin transition (single-quantum)

Arbitrary spin transition (multi-quantum)

Coupled spin-1/2 (Static dipolar spectrum)

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

Using Custom Isotopes

Selective Excitations using Custom Isotopes

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.

Protein GB1, ¹³C and ¹⁵N (I=1/2)

Amorphous material, ²⁹Si (I=1/2)

Amorphous material, ²⁷Al (I=5/2)

Czjzek distribution (Shielding and Quadrupolar)

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.