Tuesday, 26 July 2011

The bumpy road towards ASV

Figure: Photo taken during our bike climbing to Galibier (Lautaret) in the Tour de France 2011

One of the most exciting and complex challenges in NMR software for small molecules at present is the ability to verify a proposed chemical structure from its NMR spectrum automatically, a process commonly known as Automatic Structure Verification (ASV). Nowadays, it is possible to acquire spectra automatically on large numbers of compounds, but the interpretation of all of this data constitutes a key bottleneck [1]. As John Hollerton wrote in Stan’s blog

So now I come to the purpose of ASV. I don't know of many (any) companies employing people to look at 50 spectra a day (except for specific, one-off projects)

We at Mestrelab have been working for several years already to provide the most powerful and usable ASV software package.
It was not an easy job, and in some ways, resembles the stages of the Tour de France that Santi, some friends and I made a few days ago. We had to suffer, curve by curve, ramp by ramp to reach the top of the mythical Cols of the Alps (Galibier, Alpe D'Huez, Croix de Fer, Telegraph, Les 2 Alpes, etc), but we've made it :-)
Similarly, the road to ASV has also been very steep and tough, but we think now that we have a truly sophisticated and successful system that delivers very good results.
Of course, there's always room for improvement (as with the Alps, which we could climb much faster if we had been riding on road bikes instead of BTTs:-)), but either way, we are very satisfied with the current state of our ASV.
From here I would like to take this opportunity to thank Stan Sykora for his superb work


[1] S.A. Richards, J.C. Hollerton, Essential Practical NMR for Organic Chemistry, John Wiley & Sons, Ltd, 2011.