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dc.contributor | Facultad de Ciencias Biologicas y Ambientales | es_ES |
dc.contributor.author | López González, Roberto | |
dc.contributor.author | Rodríguez-Cordero, A. | |
dc.contributor.author | Suárez, D. | |
dc.contributor.author | Robles García, Luis Carlos | |
dc.contributor.author | Aller Fernández, Abundio Javier | |
dc.contributor.author | Pereira García, Fernando José | |
dc.contributor.other | Quimica Analitica | es_ES |
dc.date | 2021-11 | |
dc.date.accessioned | 2022-03-10T12:54:15Z | |
dc.date.available | 2022-03-10T12:54:15Z | |
dc.identifier.citation | Pereira, López, Rodríguez-Cordero, Robles García, L. C., Suárez, & Aller. (2021). New models involving quantum chemical parameters for assessing the chromatographic retention process. Microchemical Journal, 170. https://doi.org/10.1016/J.MICROC.2021.106693 | |
dc.identifier.issn | 0026-265X | |
dc.identifier.other | https://www.sciencedirect.com/science/article/pii/S0026265X21007797?via%3Dihub#! | es_ES |
dc.identifier.uri | http://hdl.handle.net/10612/14183 | |
dc.description.abstract | [EN] Knowledge about the theoretical relationship between the analyte properties and the critical chromatographic parameters is mandatory for a better interpretation of the separation mechanism and a more leisurely development of quantitative studies. In a preliminary stage of this work, we introduce the Gumbel distribution, the extreme value distribution type-I widely used in other fields, as a novel tool for modelling the chromatographic peak shape. Further, we develop mathematical models to evaluate the effect of the experimental variables and various quantum parameters on the chromatographic indices, such as the retention time, capacity factor, asymmetry factor, tailing factor and number of theoretical plates. Finally, we propose a mechanistic behaviour for the chromatographic separation process based on the structure-retention relationship of fifteen selected drugs involving several molecular quantum parameters | es_ES |
dc.language | eng | es_ES |
dc.publisher | Elsevier | es_ES |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.subject | Química | es_ES |
dc.subject.other | RP-HPLC | es_ES |
dc.subject.other | Structure-retention relationship | es_ES |
dc.subject.other | Drugs | es_ES |
dc.subject.other | Mathematical modelling | es_ES |
dc.subject.other | Gumbel distribution | es_ES |
dc.subject.other | Quantum parameters | es_ES |
dc.title | New models involving quantum chemical parameters for assessing the chromatographic retention process | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.identifier.doi | 10.1016/j.microc.2021.106693 | |
dc.description.peerreviewed | SI | es_ES |
dc.relation.projectID | info: eu-repo/grantAgreement/AEI/Programa Estatal de Generación de Conocimiento y Fortalecimiento Científico y Tecnológico del Sistema de I+D+i/PGC2018-095953-B-I00/ES/TOPOLOGIA QUIMICO CUANTICA COMO UNA CIENCIA APLICADA: DE LA TEORIA A LA MODELIZACION BIOMOLECULAR Y LOS MATERIALES AVANZADOS | es_ES |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es_ES |
dc.journal.title | Microchemical Journal | es_ES |
dc.volume.number | 170 | es_ES |
dc.page.initial | 106693 | es_ES |
dc.type.hasVersion | info:eu-repo/semantics/publishedVersion | es_ES |
dc.subject.unesco | 2301 Química Analítica | es_ES |
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