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Retention Time Prediction Based on Molecular Structure in Pharmaceutical Method Development: A Perspective
Citation
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 Statement
Copyright 2016 LC-GC North America
Official URL: http://www.chromatographyonline.com/retention-time...
Abstract
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: | 10 |
Deposited By: | Chemistry |
Deposited On: | 2017-01-30 |
Last Modified: | 2017-10-30 |
Downloads: | 10 View Download Statistics |
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