GIAO C−H COSY simulations merged with artificial neural networks pattern recognition analysis: pushing the structural validation a step forward
Abstract: 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.
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| Main Authors: | , |
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| Format: | Artículo biblioteca |
| Language: | eng |
| Published: |
ACS Publications
2015
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| Subjects: | ESTRUCTURA QUIMICA, ESTRUCTURA MOLECULAR, QUIMICA TEORICA Y COMPUTACIONAL, CALCULOS QUIMICOS, |
| Online Access: | https://repositorio.uca.edu.ar/handle/123456789/11469 |
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