Overtone dante.m

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Overtone DANTE experiment with frequency-domain acquisition.




The function runs a DANTE pulse train followed by 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'.


    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

    parameters.Lx           -  X Zeeman operator on the quadrupolar nucleus

    parameters.pulse_dur    -  duration of each pulse, seconds

    parameters.pulse_amp    -  amplitude of each pulse, Hz

    parameters.pulse_num    -  number of pulses within rotor period

    parameters.n_periods    -  number of rotor periods that the sequence is active for

    H                       -  Hamiltonian commutation superoperator

    R                       -  unthermalised relaxation superoperator 

    K                       -  chemical kinetics superoperator


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


The following 15N overtone spectrum is produced by examples/nmr_overtone/dante_glycine.m example file:

File:Ot example 4.png


  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 DANTE sequence.

See also

overtone_cp.m, overtone_pa.m, overtone_hmqc.m, overtone_a.m, slowpass.m

Revision 3284, authors: Ilya Kuprov, Phil Williamson, Marina Carravetta