There was no change in simulated spectrum

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fossil765
Newbie
Posts: 4
Joined: Wed Aug 18, 2021 2:05 am

There was no change in simulated spectrum

Post 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

Attachments
EPR.JPG
EPR.JPG (77.09 KiB) Viewed 3156 times
Stefan Stoll
EasySpin Creator
Posts: 1059
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

Re: There was no change in simulated spectrum

Post 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.

fossil765
Newbie
Posts: 4
Joined: Wed Aug 18, 2021 2:05 am

Re: There was no change in simulated spectrum

Post by fossil765 »

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

Attachments
Esfit.JPG
Esfit.JPG (78.87 KiB) Viewed 3135 times
Stefan Stoll
EasySpin Creator
Posts: 1059
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

Re: There was no change in simulated spectrum

Post by Stefan Stoll »

Great!

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