July 09, 2007

NMR Week 4

To start the week I continued with reading but more concerning the physics behind simulation parameters than how the simulations work.

I tried two simulation programs and tried to get matching spectra on both – usually unsuccesfully! This is a minor setback and I’m sure that as I accumulate a greater understanding of the programs, my use of them will improve. I asked some of the others for help and have a few things to try for next time.

Using a previously found paper, which listed the chemical shifts of a very similar compound to those I am studying, I compared shifts in compounds. I found the expected similarities – indicating that the two samples have common molecular groups. I also found a large anomaly for one of the samples, suggesting that the sample isn’t of the structure we first assumed it to be.

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