DEERNet in DeerAnalysis program

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Khalil
Posts: 12
Joined: Fri Sep 10, 2021 11:15 am

DEERNet in DeerAnalysis program

Post by Khalil »

Hi
I am a new in using DEERNet program provided in DeerAnalysis 2019, I would like to know the meaning of the dimensionality parameter found by DEERNet as in some cases I got values below 2 or higher than 3.5.
Regards
kuprov
Posts: 201
Joined: Mon Mar 29, 2021 4:26 pm

Re: DEERNet in DeerAnalysis program

Post by kuprov »

That is the effective dimension of the distribution of the observer spins, see here (Eq 9) for details:

https://doi.org/10.1039/C9CP06111H

I have limited insight into how DEERAnalysis uses our networks; the DEERNet that I can answer any question about is the one we have in Spinach:

https://spindynamics.org/group/?page_id=12

(see the installation instructions and then the example set)
gjeschke
Posts: 1
Joined: Fri Sep 10, 2021 12:42 pm

Re: DEERNet in DeerAnalysis program

Post by gjeschke »

This is done as follows: From the distance distributions returned by DEERNet, I compute time-domain signals and then I fit the product of this time-domain signal with a stretched exponential decay to the primary data. The dimensionality parameter is calculated from the strech exponent. If you obtain values below 2 or above 3.5, this is an indication that there are problems with the data set, most probably that the trace is too short compared to the longest distances in your system.
Khalil
Posts: 12
Joined: Fri Sep 10, 2021 11:15 am

Re: DEERNet in DeerAnalysis program

Post by Khalil »

Many thanks for your kind reply. I will explore more DEERNet either form DeerAnalysis or Spinach.
Regards.
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