Predicting retention indices of PAHs in reversed-phase liquid chromatography: A quantitative structure retention relationship approach
| العنوان: | Predicting retention indices of PAHs in reversed-phase liquid chromatography: A quantitative structure retention relationship approach |
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| المؤلفون: | Loubna Nouri, Khaldoun Bachari, Nawel Nadji, Djelloul Messadi, Nabil Bouarra, Amel Boudjemaa |
| المصدر: | Journal of the Serbian Chemical Society, Vol 86, Iss 1, Pp 63-75 (2021) |
| بيانات النشر: | Serbian Chemical Society, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | multiple linear regression, Statistical parameter, Quantitative structure, Feature selection, General Chemistry, Reversed-phase chromatography, prediction, lcsh:Chemistry, molecular descriptors, lcsh:QD1-999, Molecular descriptor, Linear regression, genetic algorithm, Kovats retention index, Model development, Biological system, Mathematics |
| الوصف: | In this work, the liquid chromatography retention time in monomeric and polymeric stationary phases of PAHs was investigated. Quantitative structure retention relationship approach has been successfully performed. At first, 3224 molecular descriptors were calculated for the optimized PAHs structure using Dragon software. Afterwards, the modelled dataset was divided using the CADEX algorithm into two subsets for internal and external validation. The genetic algorithm-based on a multiple linear regression was used for feature selection of the most significant descriptors and the model development. The selected models with five descriptors: nCIR, GGI3, GGI4, JGT and DP14 were used for the monomeric column and nR10, EEig01x, L1m, H5v and HATS6v were introduced for the polymeric column. Robustness and predictive performance of the suggested models were verified by both internal and external statistical validation. The good quality of the statistical parameters indicates the stability and predictive power of the suggested models. This study demonstrated the suitability of the established models in the prediction of liquid chromatographic retention indices of PAHs. |
| اللغة: | English |
| تدمد: | 1820-7421 0352-5139 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc97e2211da3ba50a6beb9890442f5e0 http://www.doiserbia.nb.rs/img/doi/0352-5139/2021/0352-51392000019B.pdf |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....dc97e2211da3ba50a6beb9890442f5e0 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 18207421 03525139 |
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