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Automatic identification of terpenoid skeletons by feed-forward neural networks

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dc.contributor.authorEmerenciano, Vicente P.
dc.contributor.authorAlvarenga, Sandra A. V.
dc.contributor.authorScotti, Marcus Tullius
dc.contributor.authorFerreira, Marcelo J. P.
dc.contributor.authorStefani, Ricardo
dc.contributor.authorNuzillard, Jean-Marc
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniv Reims
dc.date.accessioned2014-05-20T15:21:06Z
dc.date.available2014-05-20T15:21:06Z
dc.date.issued2006-10-10
dc.description.abstractFeed-forward neural networks (FFNNs) were used to predict the skeletal type of molecules belonging to six classes of terpenoids. A database that contains the (13)C NMR spectra of about 5000 compounds was used to train the FFNNs. An efficient representation of the spectra was designed and the constitution of the best FFNN input vector format resorted from an heuristic approach. The latter was derived from general considerations on terpenoid structures. (c) 2006 Elsevier B.V. All rights reserved.en
dc.description.affiliationUniv São Paulo, Inst Quim, BR-05513970 São Paulo, Brazil
dc.description.affiliationUniv Estadual Paulista, Fac Engn Guaratingueta, BR-12516410 São Paulo, Brazil
dc.description.affiliationUSP, FFCLRP, Dept Quim, BR-14040905 Ribeirao Preto, SP, Brazil
dc.description.affiliationUniv Reims, FRE 2715, F-51687 Reims 2, France
dc.description.affiliationUnespUniv Estadual Paulista, Fac Engn Guaratingueta, BR-12516410 São Paulo, Brazil
dc.format.extent217-226
dc.identifierhttp://dx.doi.org/10.1016/j.aca.2006.07.023
dc.identifier.citationAnalytica Chimica Acta. Amsterdam: Elsevier B.V., v. 579, n. 2, p. 217-226, 2006.
dc.identifier.doi10.1016/j.aca.2006.07.023
dc.identifier.issn0003-2670
dc.identifier.urihttp://hdl.handle.net/11449/32282
dc.identifier.wosWOS:000241473700010
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofAnalytica Chimica Acta
dc.relation.ispartofjcr5.123
dc.relation.ispartofsjr1,512
dc.rights.accessRightsAcesso restritopt
dc.sourceWeb of Science
dc.subjectartificial neural networkspt
dc.subject(13)C NMRpt
dc.subjectspectroscopypt
dc.subjectterpenoidspt
dc.subjectsteroidspt
dc.titleAutomatic identification of terpenoid skeletons by feed-forward neural networksen
dc.typeArtigopt
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
dspace.entity.typePublication
unesp.campusUniversidade Estadual Paulista (UNESP), Faculdade de Engenharia e Ciências, Guaratinguetápt

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Guaratinguetá - FEG - Faculdade de Engenharia e Ciências