Page 1 of 1

fit integral

Posted: Wed Aug 12, 2015 4:41 am
by Michael Auth
Hello Community,

first i want to say thanks to the inventors of EasySpin, it's awesome! ;)

Anyway, there is some additional information i'm interested in and i hope you can help.
I'd like to know if it is possible, to get the (double) integral of my best fit.
I'm using pepper to simulate S=1/2 spectra, with a wide spread(rhombic) g-Tensor.

Thanks a lot,
best regards,
Michael

Re: fit integral

Posted: Wed Aug 12, 2015 6:19 am
by Matt Krzyaniak
In matlab one of the easiest ways to integrate your spectra(assuming the increment between points is constant which is the case with ES outputs) is to use cumsum a cumulative sum. Do it once for the integral, twice for the double integral.

Alternatively you could have pepper return the zeroth harmonic with the use of Exp.Harmonic = 0 and then integrate that using cumsum.