overtone_a.m

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

Version 2.9, authors: Ilya Kuprov