An end to chasing structures that were never there
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Research describes a rapid computational method for identifying incorrect molecular structures that have been mistakenly determined using misassigned NMR signals.
Ariel Sarotti, a scientist in Argentina, has developed a tool that combines calculated and experimental 13C NMR data to flag up incorrectly determined structures. NMR spectroscopy is a standard tool for elucidating the structure of organic molecules, but in the case of complex molecules, where many signals are present in a spectrum, structural determination becomes much more difficult and errors can result in the wrong structure being proposed.
Sarotti’s method uses trained artificial neuron networks to find patterns in both the calculated and experimental data to do the decision-making. A set of 200 molecules with known correct and incorrect NMR assignments was used to create and train the system. The subsequent testing phase correctly identified the incorrect structures of a set of 26 natural products.
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