Prediction of retention in hydrophilic interaction liquid chromatography using solute molecular descriptors based on chemical structures

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• 作者：Maryam Taraji^a ; Paul R. Haddad^a ; ^{Paul.Haddad@utas.edu.au} ; Ruth I.J. Amos^a ; Mohammad Talebi^a ; Roman Szucs^b ; John W. Dolan^c ; Christopher A. Pohl^d
• 关键词：HILIC method development ; Retention prediction ; QSRR ; Optimized GA-PLS ; HILIC mechanism
• 刊名：Journal of Chromatography A
• 出版年：2017
• 出版时间：24 February 2017
• 年：2017
• 卷：1486
• 期：Complete
• 页码：59-67
• 全文大小：1677 K
• 卷排序：1486

文摘

QSRR is performed to accelerate the screening of five different stationary phases in HILIC method development. QSRR is established based on DFT computed molecular descriptors utilizing a GA-PLS for variable selection. GA descriptor sets are optimized to improve prediction accuracy. QSRR is used to obtain some insight into the HILIC mechanism.