2023
DOI: 10.3390/molecules28073218
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Quantitative Structure–Retention Relationship Analysis of Polycyclic Aromatic Compounds in Ultra-High Performance Chromatography

Abstract: A comparative quantitative structure–retention relationship (QSRR) study was carried out to predict the retention time of polycyclic aromatic hydrocarbons (PAHs) using molecular descriptors. The molecular descriptors were generated by the software Dragon and employed to build QSRR models. The effect of chromatographic parameters, such as flow rate, temperature, and gradient time, was also considered. An artificial neural network (ANN) and Partial Least Squares Regression (PLS-R) were used to investigate the co… Show more

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Cited by 4 publications
(1 citation statement)
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“…[98] This descriptor provides information about the long-range spatial patterns and structural features within the polycyclic aromatic compounds. [99] MoR04e is another Moran autocorrelation descriptor that captures atomic electronegativities or structural features within a molecule [100]. Similar to Mor26u, Mor04e represents the Moran autocorrelation at a specific distance.…”
Section: Bacteria (Cellulophaga Lytica) Removalmentioning
confidence: 99%
“…[98] This descriptor provides information about the long-range spatial patterns and structural features within the polycyclic aromatic compounds. [99] MoR04e is another Moran autocorrelation descriptor that captures atomic electronegativities or structural features within a molecule [100]. Similar to Mor26u, Mor04e represents the Moran autocorrelation at a specific distance.…”
Section: Bacteria (Cellulophaga Lytica) Removalmentioning
confidence: 99%