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I had recently significantly updated the SpecMan import function and I thought I had covered most of the bases, at least it works on the files that we have to test with. Could you please attached the error generating file so I can troubleshoot it?

Perhaps try using resfields. You'll need to specify your spin system and several experimental parameters.

Try:

Code: Select all

[B,spc] = eprload('/Users/cat2_PAA_5s_150Kb.DSC'); 
Sys1.g = [2.0081 2.0368];
Sys1.lw = 1;
Sys1.tcorr = 5e-9;
Sys2.g = [2.0071];
Sys2.lw = 1.5;
Sys1.tcorr = 5e-9;
Exp.mwFreq = 9.439709; 
Exp.CenterSweep  = [335.8 15]; 
pepper({Sys1,Sys2},Exp);

note the { } around sys1 and sys2

When I use levelsplot to generate the energy level, I only see one transition. However, when I try to simulate the spectra using pepper, I see two transitions. one of the peaks is isotropic and the other one behave exactly as the transition in levelsplot (anisotropic). I can not use gstrain since I...

My sample is a frozen solution. By "very general fashion" do you mean, that the documentation only describes the single crystal case and, in contrast, for a powder spectrum/sample Apa is given in the g frame? Or is Apa always given in the g frame and the documentation is wrong? By general...

We are talking about the same things, I think its just a slight confusion with regard to the documentation, since its written in a very general fashion. I guess I should have asked first, are you working with a frozen powder sample or a single crystal/oriented sample? In the former case, like I had ...

Lets see if I can say this correctly. When using orientation selection, the orientation of the g-tensor relative to the molecular axis is arbitrary. We initially assume a powder, all orientations of the g-axis relative to the lab frame are present, however taking into account g-anisotropy(and someti...

You can use the output option 'separate' to return the individual transitions contributing to the spectrum.

Add the following bit to your simulation code

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Opt.Output = 'separate'; 
chili(Sys, Exp, Opt)

Yes. Within EasySpin there is a MATLAB function, eprload, which can handle most standard EPR spectrometer formats. Once the data is within MATLAB you can do whatever processing is necessary. I guess the only hitch is that you'll need to obtain yourself a copy of MATLAB . As an alternative given that...

How you have it written right now each spin is coupled to two nitrogens. When dealing with multiple electron spins what you define for the nuclear couplings is applied to both the electrons. So for the hyperfine matrix A, if both electron spins are interacting with a single nitrogen then you would h...

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Re: Loading SpecMan files with EasySpin 5.0.0

Re: effective value of g at resonance

Re: Multicomponent in pepper mode

Re: levelsplot

Re: saffron: identical vs. no orientations of A and g

Re: saffron: identical vs. no orientations of A and g

Re: saffron: identical vs. no orientations of A and g

Re: Separating Nuclear Manifolds

Re: Can I use it as an alternative to XEPR

Re: Coupled Electrons and Hyperfine Tensor