August 11, 2007

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.


- No comments Not publicly viewable


Add a comment

You are not allowed to comment on this entry as it has restricted commenting permissions.

August 2007

Mo Tu We Th Fr Sa Su
Jul |  Today  | Sep
      1 2 3 4 5
6 7 8 9 10 11 12
13 14 15 16 17 18 19
20 21 22 23 24 25 26
27 28 29 30 31      

Search this blog

Tags

Galleries

Most recent comments

  • Which stretch of the Grand Union Canal did you cover? I'm aiming to walk the whole thing by the end … by on this entry
  • I would certainly like to do the final report and the poster presentation. (Nuffield requires me to … by on this entry
  • Yes that's great, we still want you around. Actually this really helps us, because we're planning on… by on this entry
  • >should anyone like to pay me (ESRF, some private body/ charity) >for my new hobby feel free to post… by on this entry
  • Hmmm, slightly confused, cant seem to see my week 10 entry on my blog. ?. How do you choose what cat… by on this entry

Blog archive

Loading…
Not signed in
Sign in

Powered by BlogBuilder
© MMXXI