Home      Spinach examples
This is a collection of example simulations from the example set supplied with Spinach. There are over 50 examples in that set.
 

1. NMR - 1D pulse-acquire spectrum of 2-methylpentan-3-ol, properly taking into account the compound C3v(x)C3v(x)C3v symmetry of the three methyl groups (examples/kernel/symmetry_test_2.m):

 

 

2. NMR - 1D pulse-acquire spectrum of strychnine (coordinates, scalar couplings and shielding tensors taken from a DFT calculation), using full Redfield relaxation superoperator with all cross-correlations (examples/nmr/pulse_acquire_test_1.m):

 
 
Spinach imports the magnetic parameters and coordinates directly from a Gaussian03 log file, uses the coordinates to compute dipolar couplings. All anisotropies of all interactions (dipolar and CSA in this case) are passed to the Redfield theory module, which produces the full relaxation superoperator, including DD-DD, DD-CSA and CSA-CSA cross-correlations.
 

3. NMR - magnitude-mode COSY-45 and phase-sensitive COSY spectra of rotanone (examples/nmr/cosy_test_4.m and cosy_test_5.m):

 
 
 

4. NMR - NOESY spectra of strychnine and sucrose (coordinates, scalar couplings and shielding tensors taken from a DFT calculation), using full Redfield relaxation superoperator with all cross-correlations (examples/nmr/noesy_test_1.m and noesy_test_2.m):

 
 
 

5. NMR - HSQC and HETCOR spectra of sucrose, chemical shifts and scalar couplings taken from a DFT calculation (examples/nmr/hsqc_test_1.m and hetcor_test_1.m):

 
 
 

6. NMR - simple chemical exchange patterns in a two-spin system (examples/nmr/chem_test_1.m and chem_test_2.m):

 
 
 

7. NMR - simple DD and CSA patterns in solid state (examples/nmr/solids_test_1.m and solids_test_2.m):

 
 
 
 
 

see the forum for technical support, FAQs, feature requests and general discussions