fit integral

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Michael Auth
Newbie
Posts: 1
Joined: Wed Aug 12, 2015 4:08 am

fit integral

Post 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
Matt Krzyaniak
EasySpin Guru
Posts: 153
Joined: Tue Jul 22, 2014 11:01 am
Location: Northwestern University

Re: fit integral

Post 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.
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