GIAO C–H COSY Simulations Merged with Artificial Neural Networks Pattern Recognition Analysis. Pushing the Structural Validation a Step Forward

The
structural validation problem using quantum chemistry approaches
(confirm or reject a candidate structure) has been tackled with artificial
neural network (ANN) mediated multidimensional pattern recognition
from experimental and calculated 2D C–H COSY. In order to identify
subtle errors (such as regio- or stereochemical), more than 400 ANNs
have been built and trained, and the most efficient in terms of classification
ability were successfully validated in challenging real examples of
natural product misassignments.