Publication
Fighting collinearity in QSPR equations for solution kinetics with the Monte Carlo method and total weighting
| dc.contributor.author | Elvas Leitao, Ruben | |
| dc.date.accessioned | 2017-03-24T09:04:17Z | |
| dc.date.available | 2017-03-24T09:04:17Z | |
| dc.date.issued | 2016 | |
| dc.description.abstract | A Monte Carlo method is used in addition to functional and individual weighting to overcome multicollinearity problems in multiple linear regression equations applied as quantitative-structure-property-relationships, allowing the estimation of correct coefficient confidence intervals. The method was applied to rate constants for the Menschutkin reaction between Et3N and EtI in mono- and di-alcohols, at 25.00 ÂșC. Results show that the use of our methodology produces a significant improvement upon confidence interval estimates regardless of the level of collinearity present. Addition of weighting shows additional advantages, increasing the overall consistency of the regression process. | pt_PT |
| dc.description.version | info:eu-repo/semantics/publishedVersion | pt_PT |
| dc.identifier.citation | LEITĂO, Ruben A. Elvas â Fighting collinearity in QSPR equations for solution kinetics with the Monte Carlo method and total weighting. Journal of the Brazilian Chemical Society.. ISSN 0103-5053. Vol. 27, N.Âș 11 (2016), pp. 2070-2075. | pt_PT |
| dc.identifier.doi | http://dx.doi.org/10.5935/0103-5053.20160097 | pt_PT |
| dc.identifier.issn | 0103-5053 | |
| dc.identifier.uri | http://hdl.handle.net/10400.21/6885 | |
| dc.language.iso | eng | pt_PT |
| dc.peerreviewed | yes | pt_PT |
| dc.publisher | Sociedade Brasileira de QuĂmica | pt_PT |
| dc.relation.publisherversion | http://jbcs.sbq.org.br/imagebank/pdf/151215AR.pdf | pt_PT |
| dc.subject | Monte Carlo | pt_PT |
| dc.subject | multicollinearity | pt_PT |
| dc.subject | correlation | pt_PT |
| dc.subject | MLR | pt_PT |
| dc.title | Fighting collinearity in QSPR equations for solution kinetics with the Monte Carlo method and total weighting | pt_PT |
| dc.type | journal article | |
| dspace.entity.type | Publication | |
| oaire.citation.endPage | 2075 | pt_PT |
| oaire.citation.issue | 11 | pt_PT |
| oaire.citation.startPage | 2070 | pt_PT |
| oaire.citation.title | Journal of the Brazilian Chemical Society | pt_PT |
| oaire.citation.volume | 27 | pt_PT |
| person.familyName | Elvas Leitao | |
| person.givenName | Ruben | |
| person.identifier.ciencia-id | F41B-8A26-88D4 | |
| person.identifier.orcid | 0000-0002-2196-412X | |
| person.identifier.rid | D-2452-2009 | |
| person.identifier.scopus-author-id | 55667178200 | |
| rcaap.rights | restrictedAccess | pt_PT |
| rcaap.type | article | pt_PT |
| relation.isAuthorOfPublication | 440b7129-d4d9-4225-a936-ca694c0984b6 | |
| relation.isAuthorOfPublication.latestForDiscovery | 440b7129-d4d9-4225-a936-ca694c0984b6 |