EasySpin forum

First to clarify how esfit works, if you provide it a multi-structure cell input, sort of like how you're trying to set it up now, esfit will loop over the individual components and pass them to the function so in terms of code it looks something like: fit = 0; for i=1:length(sys) [~,y] = custom(sys...

Your approach should be valid, esfit loops over the number of elements in the sys cell you provide and passes them each to the function, so likely what you need is an if/else statement in your custom function. for instance function [x,y]=custom(sys,exp,opt) if length(sys.S)==1 [x,y]=pepper(sys,exp,o...

Yes, you can use pepper to simulate isotropic spectra, just be warned, depending on how large your spin system is it can be considerably slower than garlic. You could regain some of the speed by switching Opt.Method to 'perturb', 'perturb1', or 'perturb2' though you'll still want to verify your fit ...

This depends on the extent of the background correction needed, if the background isn't particularly bad you could use the ES function basecorr or if the background if pretty bad you could define a set of logical indices and remove a line based on that. So for you complete problem something such as:...

Just to add to the above, within matlab you can achieve a basic integral through the use of cumsum that is assuming your increment size is fixed across the range you're integrating. Then you can follow this by a sum to provide a number to compare for your double integral.

I'm not familiar with the system you're looking at but at least for me the g-values you're using don't make sense.
A little more information about your system is necessary for any substantial suggestions, The field and frequency that the experiment was collected at, what do you think it might be?

Ok you're working under experimental conditions where I'm having a hard time thinking about the best way to simulate the spectrum. I mostly deal with transiently generated radical-pairs that start in a spin polarized state. We direct detect in quadrature without field modulation and obtain an absorp...

I'll do my best to help, though I'll need a bit more information. You've got a radical pair, I assume it's either photo-induced or chemically generated. In which case do you expect it to have J coupling? What about spin polarization? In both of these cases garlic isn't quite the program to be using ...

With respect to your second question, that appears to be a slight bug, or at least a check that we should be perform and notify you better. You specified the nucleus 'Cr' which does not have a single abundant isotope, but rather has two, I=0(~90.5%) and I=3/2(~9.5%). The error that you're seeing is ...

Do you have appreciable line-width on your simulation? If your linewidth is less than than FieldRange/nPoints pepper can't appropriately calculate the harmonics so it defaults to the absorption spectrum.