[Ifeffit] Using FEFF calc to create "data"?

[sej9 at cornell.edu]

Dear all,

Is there any way to create "data" using just a FEFF calculation?  I mean,
can I use Artemis to create a theoretical EXAFS spectrum from a FEFF
calculation without fitting it to any actual data?

After seeing my data (from messy environmental soil samples), I came up
with another idea for a compound that might be in it (a compound that I
hadn't thought of before and so do not have real data from having run it
as a model compound), and am trying to figure out the best way to
incorporate that new compound into my fit.

Thanks,

Sarah Johnson