EasySpin forum

I see three potential sources for the differences. The first, you're using cumsum and sum , you forgot to weight the integral with the field step size (look at Stefan's example). But if you're consistent, field range and number of points always the same, it doesn't really matter. The second do origi...

This is an issue with the binning of the datapoints when you are under-sampling to this extent. Resfields calculates the resonant field position, that in-turn gets interpolated to fit your desired field range and number of points. Try setting your linewidth to zero and the harmonic to zero. What end...

B correspond to the abscissa of the simulation, most of the simulation functions provide both the x axis and the y axis as outputs, presumably spc if the y axis, so just change whatever you have the x axis output into.

1. You calculated your excitation width in MHz Exp.ExciteWidth = 1000/32; so then just use the built in function mhz2mt(1000/32) to get an estimate of your excitewidth in field units. 2. With respect to increasing the bandwidth of your excitation, that is experimentally determined. However you do ne...

You need to either increase your excitation width or move the field/frequency. Where you are trying to simulated the ESEEM is just outside the spectrum. clear Sys.S = 1/2; Sys.g = [2.613 2.113 2.030]; Exp.mwFreq = 33.986; pepper(Sys,Exp) The highfield feature is at 1198 mT and your excitation width ...

If you could provide us with an example d01 file, we can modify eprload appropriately.

Your simulation magnetic field range doesn't match with your experimental range. Usually its best to pull those from the actual experimental parameters so you don't run into errors. clear; [B_exp,spc_exp,Params]=eprload('BE3_P2M1_G30_chp_large-bl.DTA'); B_exp = B_exp/10; Sys.S = 1/2; Sys.g = [2.06 2...

You'll also need to include the .dsc file.

moreutz wrote:Thank you very much!
Unfortunately I have an natural isoptope mixture (Sys.Nucs = 'N,H')..

For both N and H you generally don't need to worry about natural isotope mixtures, as their isotope abundances <<1%.

You can use the rescale function to scale your simulation to best match your experimental spectrum.