Custom lwpp parameters and individual intensity fits

[gaczap]

Hello,

I am new to EasySpin and am trying to apply it to an ESR technique which uses a scanning tunneling microscope to acquire ESR spectra of individual atoms. Accordingly our data has peculiarities which are not necessarily common in conventional ESR. One example is that intensities and linewidths of transitions may not follow normal rules.

I have a spectra I'm trying to fit for a spin system that has large S and I along with crystal field parameters. I would like to vary lwpp for every individual peak or at least allow different electron spin transitions to have varying lwpp. It would be ideal if esfit() could allow individual peak lwpp to be fitting parameters. Similarly I can control the initial state populations using

Sys.initState = {[ pop1 pop2 pop3... ]}

But when I try to allow initState to be a parameter that esfit() can vary, it errors.

So my questions are:

1) Is it possible to allow individual transitions to have individual lwpp fitting parameters that are varied in esfit()
2) Is it possible to allow individual initial state populations to be varied fitting parameters in esfit()

Thank you!

Greg

[katarkon]

You have to use custom simulation function.

[Stefan Stoll]

Write a function that simulates your spectrum, returns the transitions separately (Opt.separate = 'transitions') and then convolves each of them with a separate linewidth (use 'convspec').