2024-03-29T14:59:55Zhttp://buleria.unileon.es/oai/requestoai:buleria.unileon.es:10612/141832022-11-22T12:34:53Zcom_10612_17col_10612_18
New models involving quantum chemical parameters for assessing the chromatographic retention process
López, R.
Rodríguez-Cordero, A.
Suárez, D.
Robles García, Luis Carlos
Aller Fernández, Abundio Javier
Pereira García, Fernando José
Quimica Analitica
Facultad de Ciencias Biologicas y Ambientales
Química
RP-HPLC
Structure-retention relationship
Drugs
Mathematical modelling
Gumbel distribution
Quantum parameters
2301 Química Analítica
[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
SI
2021-11
2022-03-10T12:54:15Z
2022-03-10T12:54:15Z
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
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
0026-265X
https://www.sciencedirect.com/science/article/pii/S0026265X21007797?via%3Dihub#!
http://hdl.handle.net/10612/14183
10.1016/j.microc.2021.106693
eng
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
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0/
info:eu-repo/semantics/openAccess
Elsevier