overtone_pa.m

Overtone soft pulse-acquire experiment that applies a soft pulse followed by frequency-domain acquisition 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_pa(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.spc_dim      -  Fokker-Planck spatial dimension

    parameters.rho0         -  initial state

    parameters.coil         -  detection state

    parameters.Lx           -  X Zeeman operator on the quadrupolar nucleus

    parameters.rf_frq       -  pulse frequency offset from the overtone frequency on the quadrupolar nucleus, Hz

    parameters.rf_pwr       -  pulse power on the quadrupolar nucleus, rad/s

    parameters.rf_dur       -  pulse duration, seconds

    parameters.method       -  'average' uses the average Hamiltonian theory, 'fplanck' uses Fokker-Planck formalism
                               for the calculation of the pulse evolution.

    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_valine_2.m example file:

Notes

1. 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.
2. Relaxation theory is not applied during the pulse.
3. Average Hamiltonian and Fokker-Planck pulses produce signals in different phases. We are trying to figure out why, but it looks non-trivial. The average Hamiltonian theory option is faster.
4. Irrespectively of the pulse algorithm option selection, the magic angle spinning is always handled with the Fokker-Planck formalism.

See also

overtone_cp.m, overtone_dante.m, overtone_a.m, slowpass.m, assume.m, Built-in_experiments

Version 2.9, authors: Ilya Kuprov