Please use this identifier to cite or link to this item: https://repositorio.uca.edu.ar/handle/123456789/11469
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dc.contributor.authorZanardi, María M.es
dc.contributor.authorSarotti, Ariel M.es
dc.date.accessioned2021-05-03T14:16:10Z-
dc.date.available2021-05-03T14:16:10Z-
dc.date.issued2015-
dc.identifier.citationZanardi, 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/123456789/11469es
dc.identifier.issn1520-6904-
dc.identifier.issn1520-6904 (Online)-
dc.identifier.urihttps://repositorio.uca.edu.ar/handle/123456789/11469-
dc.description.abstractAbstract: 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.es
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherACS Publicationses
dc.rightsAcceso abierto*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/*
dc.sourceThe Journal of Organic Chemistry Vol.80, 2015es
dc.subjectESTRUCTURA QUIMICAes
dc.subjectESTRUCTURA MOLECULARes
dc.subjectQUIMICA TEORICA Y COMPUTACIONALes
dc.subjectCALCULOS QUIMICOSes
dc.titleGIAO C−H COSY simulations merged with artificial neural networks pattern recognition analysis: pushing the structural validation a step forwardes
dc.typeArtículoes
dc.identifier.doi10.1021/acs.joc.5b01663-
uca.disciplinaQUIMICAes
uca.issnrd1es
uca.affiliationFil: Zanardi, María M. Pontificia Universidad Católica Argentina. Facultad de Química e Ingeniería “Fray Rogelio Bacón”; Argentinaes
uca.affiliationFil: Zanardi, María M. Consejo Nacional de Investigaciones Científicas y Técnicas de Argentina. Instituto de Química Rosario; Argentinaes
uca.affiliationFil: Zanardi, María M. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas; Argentinaes
uca.affiliationFil: Sarotti, Ariel M. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas; Argentinaes
uca.affiliationFil: Sarotti, Ariel M. Consejo Nacional de Investigaciones Científicas y Técnicas de Argentina. Instituto de Química Rosario; Argentinaes
uca.versionpublishedVersiones
item.grantfulltextopen-
item.fulltextWith Fulltext-
item.languageiso639-1en-
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