![]() Unfortunately, such a tool is only available in CSI (although it’s not uncommon that scientific progress was first visualized in fiction!), so for now we will have to settle for applications that can be used to assign known molecules to their corresponding 1H NMR. ![]() Of course, having the ability to fully automatically elucidate an unknown structure from just a 1H NMR spectrum would be the ultimate goal of any computer based expert system. Whilst a variety of computational methods to automatically assign NMR spectra of biomolecules have been in use since the early 90s, approaches for the unattended assignment of 1H NMR spectra of small spectra have been more sparse. This process is generally considered repetitious, time-consuming, very tedious and error-prone. A partial assignment is usually attempted and the process generally lacks rigor. The chemist typically identifies the most relevant regions (aka multiplets) in the spectrum and assigns them to atoms in the putative molecular structure. The assignment of 1H NMR spectra of small molecules is an everyday task within organic chemistry, which is usually tackled in a manual way.
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