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An improved statistical approach for conformational analysis from 13C NMR chemical shifts

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dc.contributor.author Cotos Yáñez, Tomas Raimundo
dc.contributor.author Pérez González, Ana
dc.contributor.author Iglesias Antelo, Maria Beatriz
dc.contributor.author Muñoz López, Luis
dc.date.accessioned 2021-11-25T09:53:33Z
dc.date.available 2021-11-25T09:53:33Z
dc.date.issued 2021-10-15
dc.identifier.citation Chemometrics and Intelligent Laboratory Systems, 217: 104416 (2021) spa
dc.identifier.issn 01697439
dc.identifier.uri http://hdl.handle.net/11093/2749
dc.description Financiado para publicación en acceso aberto: Universidade de Vigo/CISUG
dc.description.abstract In this article we propose an improved statistical approach for the estimation of the mole fraction of each conformer in a given conformational equilibrium from the measured averaged 13C NMR chemical shifts. As each compound has a different number of conformers, an iterative process of fitting (backfitting type) is necessary. In each iteration, two estimates are made, i) fitting to a ridge regression model with equality and inequality constraints and selection of variables for each compound and ii) re-fitting for all compounds. This new procedure leads to consistent results, with low standard error and good p-values, allowing the estimation of the conformational composition for small molecules with a reduced number of conformers. spa
dc.description.sponsorship Ministerio de Economía y Competitividad | Ref. SAF2013-48397-R spa
dc.description.sponsorship Ministerio de Economía y Competitividad | Ref. SAF2016-77620-R spa
dc.description.sponsorship Ministerio de Economía y Competividad | Ref. MTM2016-76969-P spa
dc.description.sponsorship Agencia Estatal de Investigación | Ref. MTM2017-89422-P spa
dc.description.sponsorship Agencia Estatal de Investigación | Ref. CTQ2017-85919-R spa
dc.language.iso eng en
dc.publisher Chemometrics and Intelligent Laboratory Systems spa
dc.relation info:eu-repo/grantAgreement/MINECO//SAF2013-48397-R/ES/SINTESIS DE NUEVOS MODULADORES DE ENZIMAS EPIGENETICAS INSPIRADOS EN LA ESTRUCTURA DE PRODUCTOS NATURALES
dc.relation info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-85919-R/ES/RECONOCIMIENTO SUPRAMOLECULAR HELICOIDAL: COMPLEJOS HOSTGUEST RIGIDOS Y SISTEMAS MOLECULARES AUTO-ENSAMBLADOS
dc.relation info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MTM2017-89422-P/ES/NUEVOS AVANCES METODOLOGICOS Y COMPUTATIONALES EN ESTADISTICA NO PARAMETRICA Y SEMIPARAMETRICA
dc.rights Attribution-NonCommercial-NoDerivatives 4.0 International
dc.rights.uri https://creativecommons.org/licenses/by-nc-nd/4.0/
dc.title An improved statistical approach for conformational analysis from 13C NMR chemical shifts en
dc.type article spa
dc.rights.accessRights openAccess spa
dc.identifier.doi 10.1016/j.chemolab.2021.104416
dc.identifier.editor https://doi.org/10.1016/j.chemolab.2021.104416 spa
dc.publisher.departamento Estatística e investigación operativa spa
dc.publisher.departamento Química orgánica spa
dc.publisher.grupoinvestigacion Inferencia Estatística, Decisión e Investigación Operativa spa
dc.publisher.grupoinvestigacion Química Orgánica 1 spa
dc.subject.unesco 1209 Estadística spa
dc.subject.unesco 2306 Química Orgánica spa
dc.date.updated 2021-11-24T11:25:22Z
dc.references The authors wish to thank Dr. Olalla Nieto Faza and Dr. Carlos Silva López for helpful discussions. This research was supported by grants SAF2013-48397-R, SAF2016-77620-R, CTQ2017-85919-R, MTM2016-76969-P and MTM2017-89422-P (MINECO/AEI/FEDER, UE) by the Spanish Ministry of Economy, Industry and Competitiveness. The authors gratefully acknowledge the Centro de Supercomputación de Galicia (CESGA) for calculation resources. spa


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