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nwili

I am not sure if I get your question correctly. But for CW spectra, with weak perturbation, there is no need for a rotating frame transformation afaik.

nwili

The clarification in the documentation how to convert to the principal Q-values somehow confused me more than it clarified. the Q in eeQqh = 1; % MHz eta = 0.2; % unitless I = 1; % nuclear spin must be known! Q = eeQqh/(4*I*(2*I-1)) * [-1+eta, -1-eta, 2] is NOT what one should put into Sys.Q. Sorry ...

nwili

This is what the documentation says: https://easyspin.org/easyspin/documenta ... tem.html#Q

Code: Select all

eeQqh = 1;     % MHz
eta = 0.2;     % unitless
I = 1;         % nuclear spin must be known!
Q = eeQqh/(4*I*(2*I-1)) * [-1+eta, -1-eta, 2]

so as I see it it includes 4I(2I-1) if you put it into Q.

nwili

hi, well, the question is a bit, what you want to achieve with this? A not super correct, but usually sufficient approach would be to just multiply the different exciation profiles. In principle, you could define the whole sequence in a single waveform, then use https://easyspin.org/easyspin/documen...

nwili

Can't you just define a pulse shape that includes all the pulses and delays?

nwili

Hi Johnn,

it is taken care of automatically when you specify the nucleus in the System structure and the field in the Experiment structure.

nwili

With 2D you mean that you use 2 different ELDOR frequencies and 2 HTA pulses? I don't think there is an EasySpin version for this available. It depends on how sophisticated you want to go. I once wrote a script to simulate the 2D version of the chirp-echo detected version of EDNMR, but that was some...

nwili

Please post a minimal example of your script. What parameters do you use?

nwili

1) you can fit them in whatever way you want? you can simply write your own function that uses saffron and then does the processing you want and then you can use esfit. Or I think you can use the fitOption that the FTs are fitted, not completely sure about that. 2) I think usually the FTs of differe...

nwili

Honestly I cannot really help. It also depends on how the Pulse sequence and axis was exactly defined in your Bruker PulseSpel script. In the end, does it really matter? it's just a time shift, and usually you would compare the Magnitude FTs anyway, where the time shift should not really matter, rig...

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