Esfit- pepper discrepancies

General forum for EasySpin: questions, how to's, etc.

Esfit- pepper discrepancies

Postby Jurec IRB » Fri Dec 01, 2017 1:46 am

Hey, sorry for bothering you. I'm PhD student for Zagreb, Croatia (IRB) and I am using the latest version of easyspin (5.2.11.).
I have a problem and I hope you will give me some kind of advice how to fix it.
I have experimental data that I fitted a couple of months ago using esfit in easyspin. I've got pretty good match with experiment but when I use that data (from esfit that match the experiment) with pepper I am getting some kind of discrepancies.
Basically, I am using the same values of g, A, AFrame, weight and lwpp, same experimental frequency, range and number of points, and I get pretty good match with experiment using this data with esfit. But when I try to plot this with pepper I am getting different picture.
What am I doing wrong?

Code: Select all
clear, clf
[B,spc] =textread('/Users/Jurica/Desktop/TREHALOZA/xband/01250315bl.txt');
B=B/10.; %militesle!
Sys.S = 1/2;
Exp.mwFreq =9.6415;
Exp.Range = [339.23 349.23];
Exp.Harmonic = 1;
Exp.nPoints=1024;

Sys1.g = [2.00617 2.00447 2.00221];
Sys1.Nucs = '1H,1H,1H';
Sys1.A = [59.77 72.92 67.72; 9.33 11.36 12.0757; 33.8556 -6.094 5.26];
Sys1.AFrame = [188.17 89.95 97.30; -62.85 -7.53 -109.76; 172.15 -25.08 73.23]*pi/180;
Sys1.lwpp = [1.64286];
Sys1.weight = 1.225;
Vary1.lwpp = [0.00001];

Sys2.g = [2.00694 2.00388 2.00232];
Sys2.Nucs = '1H,1H,1H';
Sys2.A =[34.534 40.20 -3.102; 3.925 -5.2213 11.337; 16.077 12.74 16.65];
Sys2.AFrame = [90.41 -112.83 89.84 ; 89.85 111.22 0.68; -6.45 90.95 -9.20]*pi/180;
Sys2.lwpp = [0.533639];
Sys2.weight = 1.40205;
Vary2.lwpp = [0.00001];

Sys3.g = [2.00586 2.00508 2.00211];
Sys3.Nucs = '1H,1H,1H';
Sys3.A =[67.81 51.7389 12.743; 11.96 8.9889 0.11; 17.32 -17.4202 35.2535];
Sys3.AFrame = [276.27 81.36 91.91; 15.69 64.92 39.79; 23.03 74.67 -6.97]*pi/180;
Sys3.lwpp = [1.88387];
Sys3.weight = 0.32304;
Vary3.lwpp = [0.00001];

%FIRST
Opt = struct('Verbosity',1);
Opt.nKnots = 91;       % increments, no interpolation
SimOpt.Method = 'perturb';
FitOpt.Method = 'simplex int';

esfit('pepper',spc,{Sys1,Sys2,Sys3},{Vary1,Vary2,Vary3},Exp,SimOpt,FitOpt);


%SECOND
[x,y1]=pepper(Sys1,Exp);
[x,y2]=pepper(Sys2,Exp);
[x,y3]=pepper(Sys3,Exp);
[x,y4]=pepper({Sys1,Sys2,Sys3},Exp);

E = plot(B,(spc/max(spc)),'r');
hold on;
S1 = plot(x,(y4/max(y4)),'b');

title(sprintf('glass additonally heated at 90C, %g GHz',Exp.mwFreq));
xlabel ('magnetic field [mT]');
legend ('exp','sum');


Image
Image

Edit: Notice how green line follows the black dots in 1st picture but in second one the blue line doesn't follow the red experimental data.
Shouldn't the green line (in 1st) and blue line (in 2nd) be the same because they are plotted from same parameters?

And excuse my abuse of english language. English is my second language.
Jurec IRB
Newbie
 
Posts: 1
Joined: Fri Dec 01, 2017 12:48 am

Re: Esfit- pepper discrepancies

Postby Stefan Stoll » Mon Dec 04, 2017 1:56 pm

It looks like you are using 'perturb' for the fitting, but not for the simulation.
Stefan Stoll
EasySpin Creator
 
Posts: 528
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington


Return to General forum

Who is online

Users browsing this forum: No registered users and 2 guests