Difference between revisions of "Overtone a.m"
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| − | + | {{DISPLAYTITLE:overtone_a.m}} __NOTOC__ | |
| + | Frequency-domain overtone acquisition that records at the overtone frequency; because time-domain overtone spectroscopy is difficult (see http://dx.doi.org/10.1039/C4CP03994G), this acquisition mode is preferable in practice, and simulations [[assume.m|assumptions]] should be set to 'qnmr'. | ||
| − | + | ==Syntax== | |
| − | + | spectrum=overtone_a(spin_system,parameters,H,R,K) | |
| − | |||
| − | |||
| − | + | ==Parameters== | |
| − | |||
| − | |||
| − | + | parameters.sweep - vector with two elements giving the spectrum frequency extents | |
| + | in Hz around the overtone frequency | ||
| + | |||
| + | parameters.npoints - number of points in the spectrum | ||
| + | |||
| + | parameters.spins - overtone-active nucleus, specified as a | ||
| + | single-element cell array | ||
| + | |||
| + | parameters.rho0 - initial state | ||
| + | |||
| + | parameters.coil - detection state | ||
| + | |||
| + | H - Hamiltonian commutation superoperator | ||
| + | |||
| + | R - unthermalised relaxation superoperator | ||
| + | |||
| + | K - chemical kinetics superoperator | ||
| − | + | ==Returns== | |
| + | The function returns the spectrum of the system with the specified starting state detected on the specified coil state within the frequency interval requested. | ||
| − | + | ==Examples== | |
| + | The following 15N overtone spectrum is produced by examples/nmr_overtone/mas_glycine_1.m example file: | ||
| − | Relaxation must be present in the system dynamics, or the matrix | + | [[File:ot_example_1.png]] |
| − | + | ||
| − | + | ==Notes== | |
| + | Relaxation must be present in the system dynamics, or the matrix inverse-times-vector operation performed by the frequency domain detection module would fail to converge. The relaxation superoperator should ''not'' be thermalised. | ||
| + | |||
| + | ==See also== | ||
| + | [[overtone_cp.m]], [[overtone_dante.m]], [[overtone_pa.m]], [[slowpass.m]], [[assume.m]], [[Built-in_experiments]] | ||
| + | |||
| + | ''Version 2.9, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 19:39, 6 June 2026
Frequency-domain overtone acquisition that records at the overtone frequency; because time-domain overtone spectroscopy is difficult (see http://dx.doi.org/10.1039/C4CP03994G), this acquisition mode is preferable in practice, and simulations assumptions should be set to 'qnmr'.
Syntax
spectrum=overtone_a(spin_system,parameters,H,R,K)
Parameters
parameters.sweep - vector with two elements giving the spectrum frequency extents
in Hz around the overtone frequency
parameters.npoints - number of points in the spectrum
parameters.spins - overtone-active nucleus, specified as a
single-element cell array
parameters.rho0 - initial state
parameters.coil - detection state
H - Hamiltonian commutation superoperator
R - unthermalised relaxation superoperator
K - chemical kinetics superoperator
Returns
The function returns the spectrum of the system with the specified starting state detected on the specified coil state within the frequency interval requested.
Examples
The following 15N overtone spectrum is produced by examples/nmr_overtone/mas_glycine_1.m example file:
Notes
Relaxation must be present in the system dynamics, or the matrix inverse-times-vector operation performed by the frequency domain detection module would fail to converge. The relaxation superoperator should not be thermalised.
See also
overtone_cp.m, overtone_dante.m, overtone_pa.m, slowpass.m, assume.m, Built-in_experiments
Version 2.9, authors: Ilya Kuprov
