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There was no change in simulated spectrum

Posted: Wed Aug 18, 2021 2:19 am
by fossil765

I am trying to simulate the EPR data for metalloenzyme (cobalt), by using the below parameters. The problem is I couldn't able to simulate the EPR data using the below parameters. My aim is to calculated E/D values for the spectrum. I am not understanding where I went wrong.
Can anyone kindly help me to sort out this problem?

Thank you in advance.

[B,spc] = eprload(‘Test.DTA');
Sys1.g=[1.9 2.01 2.2];
Sys1.gStrain=[10 10 10];
Sys1.lw=1;
Sys1.S=3/2;
Sys1.Nucs='59Co';
Sys1.A=[28 9 6];
Sys1.weight = 5;
Sys1.nPoints=5000;
esfit(@pepper,spc,Sys0,SysVary,Exp);

Matlab error:

WARNING: No resonance fields at 9.64 GHz between 2400 and 4399 mT.
Check field range and spectrometer frequency.
Warning: Rank deficient, rank = 1, tol = 1.986027e-11.

In rescaledata
In esfit

Warning: Rank deficient, rank = 1, tol = 1.986027e-11.

In rescaledata
In esfit


Re: There was no change in simulated spectrum

Posted: Wed Aug 18, 2021 4:42 pm
by Stefan Stoll

Looking at the warning WARNING: No resonance fields at 9.64 GHz between 2400 and 4399 mT., it looks like you might have entered the field range in gauss. EasySpin expects it in units of millitesla.


Re: There was no change in simulated spectrum

Posted: Wed Aug 25, 2021 7:30 pm
by fossil765

Thank you Stefan Stoll for your suggestion, I have resolved the problem.


Re: There was no change in simulated spectrum

Posted: Thu Aug 26, 2021 9:51 pm
by Stefan Stoll

Great!