Different number of data points between exp and simulation

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jchen3
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Posts: 19
Joined: Mon Oct 06, 2014 9:29 pm

Different number of data points between exp and simulation

Post by jchen3 »

Hi I'm a relative new bee in EPR simulation, and just recently when I was seriously simulating a spectrum of a radical I found a issue. It might be a negligible question but I tried to search the forum and didn't find an answer.
The question is about the effect with different data points between simulation and experimental result.
For example, I imported 300 data points from exp result by cutting off the negligible baseline, and then set everything right. Afterwards when I generate the simulation data points, the default number is 1024. Since I set the simulation range the same as the exp range, nothing is wrong when I am overlapping them.
However by doing so, I'm using 1024 points to simulate 300 points. Yes I also tried command "npoints=300" to let exp and simulation have the same number of points but returned different result. I also did 1024 vs 1024 points, and that will give me more baseline information and narrow the real range, which is the reason that I cut off the range.
What I thought was just the quality of simulation would be better, but I found A and lw is affected also. For example, for300 points vs 300 points, I use lw=0.15 and A=4.12, as for 300 vs 1024 points, I can use a smaller lw=0.09 and A might be smaller like 3.3. (Just an example)
So, will different number of data points affect the result of simulation? Or having more points will just improve the resolution of simulation? What is the correct solution?
Thank you!
Stefan Stoll
EasySpin Creator
Posts: 1047
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

Re: Different number of data points between exp and simulati

Post by Stefan Stoll »

The simulation results in general do not depend on the number of points, unless you choose too few points so that the lines in the EPR spectrum are narrower than a few field increments. So, e.g., if you have line widths of 0.2 mT, make sure your field increment is 0.05 mT or smaller.
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