Structural Elucidations of NMR spectra, whether combined with other analytical techniques, or on their own, are akin to the challenges of the most complex cryptic crosswords—maybe the kind you find in the weekend editions of The Guardian, or The Times—but much, much tougher with some clues sometimes missing. At least that’s why I believe some of our internal experts and application scientists like the challenges of solving these “puzzles” on a regular basis.
Back in 1996, I recall someone saying that prediction software such as ACD/Labs NMR Predictors would eliminate the need to run lab experiments, which would be replaced with “paper chemistry”. Organic chemistry researchers were even more cynical because they believed that nomenclature software - like ACD/Name - would enable students to avoid learning nomenclature rules. Overall, the faculty were concerned that ACD/NMR Predictors and ACD/Name put their jobs at risk. Fast-forward 21 years later, and I find myself a part of the ACD/Labs team that makes all these wonderful things possible.
PANIC 2017 took place at the Sonesta Resort in Hilton Head Island, SC, a few weeks ago. We knew we were in for a treat when we landed in bright sunshine at Savannah airport—quite a contrast from the cold and snow of Toronto. We realized things were a little bit …different in Hilton Head Island when the shuttle driver told us that yes, there are alligators here and we should be a bit careful when walking next to standing water. In fact we saw a couple of them next to the water in ponds on the way to the venue.
I’d like to take a few moments to explore one technology which is the underlying heart of our solutions for scientists involved in NMR. The algorithms of ACD/NMR Predictors are perhaps now the unsung heroes of our software. But after becoming ubiquitous in our products (and that of other companies) is there any way to estimate how useful it is to have access to accurate NMR predictions? And will the advent of quantum computing have an appreciable impact on NMR predictions and interpretation?