EasySpin forum

Hello,

I was wondering if anybody has used esfit for multifrequency fitting in multicomponent systems (for CW spectra).
In order to be more specific, I have 2 components (let’s name them Sys1A and Sys1B). The way I currently set up the simulations is defining the system for X band like that:
Sys1A.Nucs = '14N, 1H';
Sys1B.Nucs = '14N';
.
.
. (with all appropriate parameters for the simulation – g, lw, tcorr and weight)
And then for the Q band I define Sys2A and Sys2B, which are equal to their X-band analogues (apart from lw).

As far as I understand, for multifrequency esfit I practically need to add the spectra one next to each other in one vector and simulate them with one set of parameters for both frequencies (again, apart from lw – where I would set one lw.X and one lw.Q). However, I don’t understand how this could be done when I have 2 components in my system.

Has anybody managed to make this work, or is there another function that does this which I'm not aware of?

Thanks,
Spiros

You may use Sys.lw field to define both X and Q band linewidths
Sys.lw = [lwX lwX; lwQ lwQ] where [lwX lwX] are gaussian and lorentzian components for X band and [lwQ lwQ] for Q band.
During simulation just parse lw field
SysX=rmfield(Sys,'lw'); %X band
SysQ=SysX; %Qband
SysX.lw=Sys.lw(1,:); %extract lw
SysQ.lw=Sys.lw(2,:);
...
spcX=garlic(...,SysX,..); %simulation
spcQ=garlic(..,SysQ,...);
spc=[spcX spcQ]; %combine spectra


Thanks for the reply. I am doing actually something very similar. I am saving initially all my parameters as Sys.gX1, Sys.gX2, Sys.Q1, Sys.Q2 etc and i have made a function which then picks the parameters it needs for each component and renames them to the corresponding Sys (so Sys.gX1 becomes SysX1.g etc).
I have managed saving all of my parameters under as one Sys. and one Exp. and it seems to work manually (plots the simulated combined spectra when I give it Sys and Exp), but when I put the function on esfit I get the error Too many input arguments.
That's why I asked whether somebody else has faced something similar.

Are you write your custom simulation function?

Yes, I have modified the chili_multifreq script to include 2 components for each frequency.

Please give all of the scripts here.

Here I attach the script and the function. I also attach the 2 model measurements I've been working on.
Thanks again for the help.

Try to rewrite your custom simulation function to accept three parameters (Sys,Exp,Opt) instead two ones (Sys,Exp). It should be compatible with esfit() function.

You are right! Adding SimOpt.Verbocity=[] actually makes it work.
Thanks so much for that!