Towards a chromatographic similarity index to establish localized quantitative structure-retention models for retention prediction: Use of retention factor ratio

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• 作者：Eva Tyteca^a ; ^b ; Mohammad Talebi^a ; Ruth Amos^a ; Soo Hyun Park^a ; Maryam Taraji^a ; Yabin Wen^a ; Roman Szucs^c ; Christopher A. Pohl^d ; John W. Dolan^e ; Paul R. Haddad^a ; ^{paul.haddad@utas.edu.au}
• 关键词：Quantitative Structure-Retention Relationships ; Automation ; Similarity searching
• 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：50-58
• 全文大小：779 K
• 卷排序：1486

文摘

Structural similarity in Quantitative Structure-Retention Relationships is evaluated. Reversed-phase, ion-exchange and hydrophilic interaction liquid chromatography modes are used. Modelling based on retention factor database filtering improves prediction accuracy by up to 8-fold. Modelling based on Tanimoto similarity database filtering improves prediction accuracy.