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Retention Time Prediction Based on Molecular Structure in Pharmaceutical Method Development: A Perspective


Talebi, M and Park, SH and Taraji, M and Wen, Y and Amos, RIJ and Haddad, PR and Shellie, RA and Szucs, R and Pohl, CA and Dolan, JW, Retention Time Prediction Based on Molecular Structure in Pharmaceutical Method Development: A Perspective, LCGC North America, 34, (8) pp. 550-558. ISSN 1527-5949 (2016) [Refereed Article]

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Copyright 2016 LC-GC North America

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The principal aim of this work was to provide a perspective with practical utility in streamlining the chromatographic method development in pharmaceutical industries based upon predicting the chromatographic retention times from molecular structures. Workflows were suggested with a focus on reversedphase liquid chromatography (LC), ion chromatography (IC), and hydrophilicinteraction chromatography (HILIC) as the three major techniques. Unlike HILIC, retention prediction in both reversed-phase LC and IC can benefit from the maturity of these techniques and the transparency of their retention mechanisms. In reversed-phase LC the solute coefficients in the hydrophobic subtraction model and in IC the a and b values in the linear solvent strength model can be the subject of modeling with their subsequent use in retention prediction. A workflow for HILIC can be based on the design of experiments approach, to account for all major contributors to the retention mechanism, and direct correlation of experimental retention times to the molecular descriptors.

Item Details

Item Type:Refereed Article
Research Division:Chemical Sciences
Research Group:Analytical chemistry
Research Field:Separation science
Objective Division:Expanding Knowledge
Objective Group:Expanding knowledge
Objective Field:Expanding knowledge in the chemical sciences
UTAS Author:Talebi, M (Dr Mohammad Talebi)
UTAS Author:Park, SH (Ms Soo Park)
UTAS Author:Taraji, M (Ms Maryam Taraji)
UTAS Author:Wen, Y (Mr Yabin Wen)
UTAS Author:Amos, RIJ (Dr Ruth Amos)
UTAS Author:Haddad, PR (Professor Paul Haddad)
ID Code:113930
Year Published:2016
Funding Support:Australian Research Council (LP120200700)
Web of Science® Times Cited:11
Deposited By:Chemistry
Deposited On:2017-01-30
Last Modified:2017-10-30
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