NMR Week 7
Part of one day was spent looking again at the experimental spectral peaks we found and trying to come to some conclusions about whether it is what we expected.
Throughout the week we did absolutely loads of simulations work – some of which took quite a few goes to get:
a) atomic coordinates from molecule modelling programs and
b) input files written so that spectral peaks look as you would expect from experiment (there are several parameters that one can set)!
We tried a 2D simulation and did some 6-spin ones using coordinates from atoms that would be on adjacent molecules in a crystal.
When I started the project I was under the impression that simulations of our samples would have been completed by this stage. However I now realise that these things have to be done systematically and that you have to ensure that the basics are correct before moving onto the more complex.