An exploration into the use of Hansen solubility parameters for modelling reversed-phase chromatographic separations
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 wa...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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SpringerOpen
2022-04-01
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| Series: | Journal of Analytical Science and Technology |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s40543-022-00322-9 |
| _version_ | 1811290460194340864 |
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| author | David Ribar Tjaša Rijavec Irena Kralj Cigić |
| author_facet | David Ribar Tjaša Rijavec Irena Kralj Cigić |
| author_sort | David Ribar |
| collection | DOAJ |
| description | 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 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. |
| first_indexed | 2024-04-13T04:13:15Z |
| format | Article |
| id | doaj.art-7de7027fadf64c2eb45ef02277ace782 |
| institution | Directory Open Access Journal |
| issn | 2093-3371 |
| language | English |
| last_indexed | 2024-04-13T04:13:15Z |
| publishDate | 2022-04-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | Journal of Analytical Science and Technology |
| spelling | doaj.art-7de7027fadf64c2eb45ef02277ace7822022-12-22T03:03:03ZengSpringerOpenJournal of Analytical Science and Technology2093-33712022-04-011311910.1186/s40543-022-00322-9An exploration into the use of Hansen solubility parameters for modelling reversed-phase chromatographic separationsDavid Ribar0Tjaša Rijavec1Irena Kralj Cigić2Faculty of Chemistry and Chemical Technology, University of LjubljanaFaculty of Chemistry and Chemical Technology, University of LjubljanaFaculty of Chemistry and Chemical Technology, University of LjubljanaAbstract 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.https://doi.org/10.1186/s40543-022-00322-9Hansen solubility parametersMolecular modellingChemometricsRetention predictionLiquid chromatography |
| spellingShingle | David Ribar Tjaša Rijavec Irena Kralj Cigić An exploration into the use of Hansen solubility parameters for modelling reversed-phase chromatographic separations Journal of Analytical Science and Technology Hansen solubility parameters Molecular modelling Chemometrics Retention prediction Liquid chromatography |
| title | An exploration into the use of Hansen solubility parameters for modelling reversed-phase chromatographic separations |
| title_full | An exploration into the use of Hansen solubility parameters for modelling reversed-phase chromatographic separations |
| title_fullStr | An exploration into the use of Hansen solubility parameters for modelling reversed-phase chromatographic separations |
| title_full_unstemmed | An exploration into the use of Hansen solubility parameters for modelling reversed-phase chromatographic separations |
| title_short | An exploration into the use of Hansen solubility parameters for modelling reversed-phase chromatographic separations |
| title_sort | exploration into the use of hansen solubility parameters for modelling reversed phase chromatographic separations |
| topic | Hansen solubility parameters Molecular modelling Chemometrics Retention prediction Liquid chromatography |
| url | https://doi.org/10.1186/s40543-022-00322-9 |
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