Goodman says DP4-AI ‘affords fully automated resolution of structural uncertainty, saving time interpreting NMR spectra whilst simultaneously giving confidence in the analysis.’ Building on an open source program called DP4, which predicts how likely it is that a candidate structure is correct by comparing predicted spectra with experimental spectra, Jonathan Goodman and his University of Cambridge co-workers have now developed DP4-AI. One way to solve this is to use 2D NMR techniques, but these can be time consuming so it can be quicker to use computational methods instead. Trying to work out what structure you have can be tricky, especially for if there are regioisomers or diastereoisomers with subtle differences in 1D NMR. Researchers in the UK have developed a program that automatically analyses 1H and 13C NMR data, assigns the peaks, and suggests which structure is most likely from a set of candidates. Ever struggled to assign your NMR spectra? Can’t tell which diastereomers you have made? Help is here.
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