| dc.creator | Zanardi, María Marta | |
| dc.creator | Sarotti, Ariel M. | |
| dc.date | 2021-05-03T14:16:10Z | |
| dc.date | 2021-05-03T14:16:10Z | |
| dc.date | 2015 | |
| dc.identifier | Zanardi, M.M., Sarotti, A.M. GIAO C−H COSY simulations merged with artificial neural networks pattern recognition analysis: pushing the structural validation a step forward [en línea]. The Journal of Organic Chemistry. 2015 (80). Disponible en: https://repositorio.uca.edu.ar/handle/123456789/11469 | |
| dc.identifier | 1520-6904 | |
| dc.identifier | 1520-6904 (Online) | |
| dc.identifier | https://repositorio.uca.edu.ar/handle/123456789/11469 | |
| dc.identifier | 10.1021/acs.joc.5b01663 | |
| dc.description | 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. | |
| dc.format | application/pdf | |
| dc.language | eng | |
| dc.publisher | ACS Publications | |
| dc.rights | Acceso abierto | |
| dc.rights | http://creativecommons.org/licenses/by-nc-sa/4.0/ | |
| dc.source | The Journal of Organic Chemistry Vol.80, 2015 | |
| dc.subject | ESTRUCTURA QUIMICA | |
| dc.subject | ESTRUCTURA MOLECULAR | |
| dc.subject | QUIMICA TEORICA Y COMPUTACIONAL | |
| dc.subject | CALCULOS QUIMICOS | |
| dc.title | GIAO C−H COSY simulations merged with artificial neural networks pattern recognition analysis: pushing the structural validation a step forward | |
| dc.type | Artículo | |
