How to fit simulated spectra like the experimental one

sudip · Post by **sudip** » Thu Sep 05, 2019 1:43 pm

Dear administrator and all

I am a beginner for EPR simulation. I am willing to learn this software and will definitely participate in next workshop. I have a task to simulate the EPR of a complex which experimental spectrum is attached. Most of the spin density is concentrated at B, one C and on N. I computed the EPR paramters in ORCA (input and output are attached). When I considered B, C and N the number of peaks are matched with experiment but pattern is not. Can you please help in this regard about what I missed? I would learn from this help a lot.

The following commands I followed

Sys=orca2easyspin('D:\Gilliard-second\WY025-epr-H-small-cpcm.prop')
Exp.mwFreq = 9.85
Sys.lwpp = [0.16 0.16]
Temperature = 298
Exp.Range = [348 356]
garlic(Sys,Exp)

with best regards,
sudip

Post by **Stefan Stoll** » Thu Sep 05, 2019 2:19 pm

The parameters calculated with ORCA are most likely a bit different from what you actually have in your spectrum. Try varying them. Use `esfit` to do a least-squares fitting, using the ORCA values as a starting point.