discrepancy between pepper and esfit simulation

[binet]

I tried to simulate a basic powder spectrum of Cu2+. When simulating it with pepper (script Copper_pepper.m) and the experimental g values, I get a very good simulation with g=[2.06 2.06 2.34]. When optimizing the g values with esfit (script Copper_esfit.m), I also get a very good simulation but with significantly different g values : g=[2.0952 2.0952 2.3809].
Clearly the set of g values given by esfit is wrong. What could be the reason ?
Thanks for your help
all the best

Laurent

[Matt Krzyaniak]

You'll also need to include the .dsc file.

[binet]

Here is the DSC file.
I could not upload it with my previous post because the uploading was limited to 3 files.

[Matt Krzyaniak]

Your simulation magnetic field range doesn't match with your experimental range. Usually its best to pull those from the actual experimental parameters so you don't run into errors.

Code: Select all

clear;
[B_exp,spc_exp,Params]=eprload('BE3_P2M1_G30_chp_large-bl.DTA');

B_exp = B_exp/10;

Sys.S = 1/2;
Sys.g = [2.06 2.06 2.343];
Sys.lwpp = [0 6.16];
Sys.gStrain = [0.0 0.0 0.082];

Exp.mwFreq = Params.MWFQ/10^9;
Exp.Range = [min(B_exp) max(B_exp)];
Exp.nPoints = length(B_exp);

[B_calc,spc_calc] = pepper(Sys,Exp);

spc_calc = rescale(spc_calc,spc_exp,'lsq');
plot(B_exp,spc_exp,B_calc,spc_calc);
xlim([150 450])
%%

Vary.g=[0.05 0.05 0.05];

esfit('pepper',spc_exp,Sys,Vary,Exp);

[binet]

Thank you very much for your help and the improved script. Indeed in the DSC file, I confused the sweep width with the maximum field, therefore the wrong field range!
all the best