All entries for Saturday 11 August 2007
August 11, 2007
After last week’s work on optimising the parameters for the simulations, previous spectral simulations were redone to improve their quality.
At the end of last week my supervisor had asked me to prepare a talk for the next group meeting, which was to be held on the Friday morning. The majority of the week was thus spent creating the associated powerpoint slides, which I found to be a very useful exercise. The first thing I learnt was that you cannot include everything you’ve done into a talk; you have to pick out the sections that worked well and which link together in order to form a story. For this reason the talk omitted the simulations work, focusing only on relevant previous experimental work, my research and what they told about the possible structures of the samples.
I did a run through of the talk with a colleague, which was great for identifying flaws. After this the talk itself seemed to go fairly well :)
On Friday afternoon and the following Monday and Tuesday I started work on my poster.
Back in Devon now and enjoying the sunshine, but still with my poster to do. I’ll let you know when I finish!
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.
We met Erwin Hahn! Who honourarily (?) graduated on Monday with the other physicists :) Go here to see him and the rest of us!
Work-wise I did more simulations using Spin Evolution, but this time using different pulse sequences. Amy did the equivalent using Simpson so we can compare.
Experimentally we had planned to run quite a few samples on the 600 MHz spectrometer but we had difficulty with various things so we didn’t get as much done as expected (research is seemingly a very slow process at times!).
On Thursday I did a 4-spin simulation using Spin Evolution. I chose atoms in the penicillin molecule to check that interatomic distances were represented on the spectum as expected. I also looked at the effect of changing the spinning speed and number of propagations.
Friday we ran a 2D experiment on sample B04. We got a lot of noise so left it running over the weekend.