Overtone a.m

Frequency domain overtone acquisition.

Syntax

    spectrum=overtone_a(spin_system,parameters,H,R,K)

Description

The function performes frequency-domain acquisition at the overtone frequency. Because time-domain overtone spectroscopy is difficult (see http://dx.doi.org/10.1039/C4CP03994G for details), this mode of acquisition is preferable in practice. Simulations assumptions should be set to 'qnmr'.

Arguments

    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.rho0         -  initial state

    parameters.coil         -  detection state

    H                       -  Hamiltonian commutation superoperator

    R                       -  unthermalised relaxation superoperator 

    K                       -  chemical kinetics superoperator

Returns

The function returns the populations of the detection state at the frequencies specified.

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_hmqc.m, overtone_pa.m, slowpass.m

Revision 3284, authors: Ilya Kuprov