July 22, 2007

NMR Week 5

This week brought more complex simulations in the form of Post C7 3-spin (3 atom) ones (after working out the problems of last week’s 2-spin ones). With more spins the Simpson simulation becomes a lot slower. I only managed one arrangement of the 3 spins (at different spinning speeds and number of pulse sequences) in one day, although this process had to be done accurately for suitable comparison with the equivalent setup using the Spin Evolution simulation.

Throughout the week I tried three more arrangements of three atoms, modelling them on the compound alanine and looking at both carbon and hydrogen spectral simulations. The amplitudes of each arragement’s spectra after different numbers of pulse sequences produced what is known as a build up curve. They should look fairly similar in shape…some did but some of the later ones didn’t…This is probably a problem with estimating the spectral peak amplitudes and I will try different methods at some point. If I do get good curves, it it a good indication of the simulations working correctly.

Amy put B05 in the spectrometer so now we have all six of the CP spectra!


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