An exploration into the use of Hansen solubility parameters for modelling reversed-phase chromatographic separations
Ribar, David LU
; Rijavec, Tjaša
and Kralj Cigić, Irena
(2022)
In Journal of Analytical Science and Technology
13(1).
- Abstract
The suitability of Hansen solubility parameters as descriptors for modelling analyte retention during reversed-phase chromatographic experiments was investigated. A novel theoretical model using Hansen solubility parameters as the basis for a complete mathematical derivation of the model was developed. The theoretical model also includes the cavitation volumes of the analytes, which were calculated using ab initio density functional theory methods. A set of three homologous phthalates was used for experimental data collection and subsequent model construction. The training error and the generalization error of the model were additionally evaluated using a range of chemically diverse analytes. Statistical evaluation of the results... (More)
The suitability of Hansen solubility parameters as descriptors for modelling analyte retention during reversed-phase chromatographic experiments was investigated. A novel theoretical model using Hansen solubility parameters as the basis for a complete mathematical derivation of the model was developed. The theoretical model also includes the cavitation volumes of the analytes, which were calculated using ab initio density functional theory methods. A set of three homologous phthalates was used for experimental data collection and subsequent model construction. The training error and the generalization error of the model were additionally evaluated using a range of chemically diverse analytes. Statistical evaluation of the results revealed that the model is suitable for analyte retention prediction but is limited to the analytes used in the model construction. Therefore, the resulting theoretical model cannot be easily generalized. A retention anomaly attributed to the column temperature and mobile phase composition was experimentally observed and mathematically investigated.
(Less)
- author
- Ribar, David
LU
; Rijavec, Tjaša
and Kralj Cigić, Irena
- publishing date
- 2022-12
- type
- Contribution to journal
- publication status
- published
- keywords
- Chemometrics, Hansen solubility parameters, Liquid chromatography, Molecular modelling, Retention prediction
- in
- Journal of Analytical Science and Technology
- volume
- 13
- issue
- 1
- article number
- 12
- pages
- 9 pages
- publisher
- Springer
- external identifiers
-
- scopus:85128019559
- ISSN
- 2093-3134
- DOI
- 10.1186/s40543-022-00322-9
- language
- English
- LU publication?
- no
- id
- b75e68be-c2e3-48e8-b012-242ca17d3391
- date added to LUP
- 2023-09-20 22:53:45
- date last changed
- 2023-09-21 11:58:27
@article{b75e68be-c2e3-48e8-b012-242ca17d3391,
abstract = {{<p>The suitability of Hansen solubility parameters as descriptors for modelling analyte retention during reversed-phase chromatographic experiments was investigated. A novel theoretical model using Hansen solubility parameters as the basis for a complete mathematical derivation of the model was developed. The theoretical model also includes the cavitation volumes of the analytes, which were calculated using ab initio density functional theory methods. A set of three homologous phthalates was used for experimental data collection and subsequent model construction. The training error and the generalization error of the model were additionally evaluated using a range of chemically diverse analytes. Statistical evaluation of the results revealed that the model is suitable for analyte retention prediction but is limited to the analytes used in the model construction. Therefore, the resulting theoretical model cannot be easily generalized. A retention anomaly attributed to the column temperature and mobile phase composition was experimentally observed and mathematically investigated.</p>}},
author = {{Ribar, David and Rijavec, Tjaša and Kralj Cigić, Irena}},
issn = {{2093-3134}},
keywords = {{Chemometrics; Hansen solubility parameters; Liquid chromatography; Molecular modelling; Retention prediction}},
language = {{eng}},
number = {{1}},
publisher = {{Springer}},
series = {{Journal of Analytical Science and Technology}},
title = {{An exploration into the use of Hansen solubility parameters for modelling reversed-phase chromatographic separations}},
url = {{http://dx.doi.org/10.1186/s40543-022-00322-9}},
doi = {{10.1186/s40543-022-00322-9}},
volume = {{13}},
year = {{2022}},
}