Powder cw-EPR spectra Sim

[htuner]

Dear Mr./Mrs.

I have very little experience in easyspin.
So, I am trying to simulate cw-powder EPR spectrum which have an anizotropic g and anizotropic hyperfine couplings.
1st- Is the information that included in the downloaded file enough to understand how the program work? Or how can I find additional information?
2nd- Which code should I use? and if it is possible could you send me a simple code with its data as example to try it.

Thank you in Advance

[Stefan Stoll]

Welcome to EasySpin! You can find the documentation in a folder in the unzipped downloaded file. Also, you can check it out online. You should first work through the appropriate section under "Spectra Simulations", and then check out the examples.

[htuner]

Thank you very much.

[htuner]

Dear Stefan,
I tryed to run some of your example, such as twocompfit.m and multicomponents.m
However, I got the fallowing massage;

??? Error using ==> uitable at 200
Unrecognized parameter: Tag

Error in ==> C:\easyspin-5.1.10\easyspin\esfit.p>esfit at 361


Error in ==> twocompfit at 38
esfit('pepper',spc,{Sys1,Sys2},{Vary1,Vary2},Exp,SimOpt,FitOpt);

>>

By the vay my Matlab is 2007b version.

Bests

[Stefan Stoll]

I am afraid your Matlab version is too old to support the graphical user interface of esfit. However, you can still use it with output arguments: [bestSys,bestFit] = esfit(...).

[htuner]

Stefan, what is the least version of matlab supported this function?

[htuner]

the simulation is worked. however, it could not plot the experimental spectrum and the simulated spectrum. The window is open but it is empty.
One more question; is the program simulate the proposed radicals individually: namely, it first simulate the 1st radical and finish it than simulate the 2nd one...
if yes, is there any way to make the program simulate all the radicals in the same time

Bests

[Stefan Stoll]

Please post a short script that reproduces your problem.

[htuner]

Dear Stefan,

here is my code, I suppose to be 3 different radical. However the program as I see first the program simulate the 1st and finish it than simulate the next radicals one by one.
I think I am doing something wrong. I am attaching the exp. spectrum as well.

Sorry for bothering you. I hope I dont westing your time.

Bests...



[B,spc] = textread('GAMden.txt','%f %f');

Exp.mwFreq = 9.856109; % MW frekansı GHz
%Exp.CenterSweep=[351.27678 10.10875]; % Center field Sweep width in mT
Exp.Range=[346,356];


Sys1.S = 1/2;
Sys1.g = [2.002276, 2.007189, 2.011153];
Sys1.lwpp = 0.5;
Sys1.weight = 14.975;
Exp.Harmonic = 1;
Vary1.g = [0.1 0.1 0.1];
Vary1.lwpp = [0.1];
Vary1.weight = [0.1];

Sys2.S = 1/2;
Sys2.g = 2.0037533;
Sys2.lwpp = 0.3;
Sys2.Nucs = ['1H,1H'];
Sys2.A = [81.8698, 81.8698];
Sys2.weight = 0.99934;
Vary2.g = [0.1];
Vary2.lwpp = [0.1];
Vary2.A = [13 13];
Vary2.weight = [0.1];

Sys3.S = 1/2;
Sys3.g = 2.0037533;
Sys3.lwpp = 0.35859076;
Sys3.Nucs = ['1H,1H,1H'];
Sys3.A = [81.698, 81.698, 26.020];
Sys3.weight = 0.505;
Vary3.g = [0.1];
Vary3.lwpp = [0.1];
Vary3.A = [12 12 12];
Vary3.weight = [0.1];


[bestSys,bestFit] = esfit('pepper',spc,Sys1,Vary1,Exp);
[bestSys,bestFit] = esfit('pepper',spc,Sys2,Vary2,Exp);
[bestSys,bestFit] = esfit('pepper',spc,Sys3,Vary3,Exp);

[Stefan Stoll]

What about

Code: Select all

[bestSys1,bestFit1] = esfit('pepper',spc,Sys1,Vary1,Exp);
[bestSys2,bestFit2] = esfit('pepper',spc,Sys2,Vary2,Exp);
[bestSys3,bestFit3] = esfit('pepper',spc,Sys3,Vary3,Exp);
plot(bestFit1+bestFit2+bestFit3);