Hi All,
Does any body know of a piece of software that allows you to enter a
molecular structure or connectivity diagram with different levels of
C-13 enrichment at different sites, and then simulate what would be
observed in the H-1 and C-13 spectra at each site - allowing for the
presence of natural abundance C-13. Even first order simulation would
be useful. I know it sounds trivial, but it isn't entirely so, and I
don't want to re-invent the wheel. All suggestions gratefully received.
Thanks,
Alan
Alan Kenwright
Reader in Spectroscopy & NMR Service Manager
Department of Chemistry
University of Durham
Received on Thu Mar 13 2014 - 04:21:53 MST