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Retention prediction of low molecular weight anions in ion chromatography based on quantitative structure-retention relationships applied to the linear solvent strength model


Park, SH and Haddad, PR and Talebi, M and Tyteca, E and Amos, RIJ and Szucs, R and Dolan, JW and Pohl, CA, Retention prediction of low molecular weight anions in ion chromatography based on quantitative structure-retention relationships applied to the linear solvent strength model, Journal of Chromatography A, 1486 pp. 68-75. ISSN 0021-9673 (2017) [Refereed Article]

Copyright Statement

2016 Elsevier

DOI: doi:10.1016/j.chroma.2016.12.048


Quantitative Structure-Retention Relationships (QSRRs) represent a popular technique to predict the retention times of analytes, based on molecular descriptors encoding the chemical structures of the analytes. The linear solvent strength (LSS) model relating the retention factor, k to the eluent concentration (log k = a - blog [eluent]), is a well-known and accurate retention model in ion chromatography (IC). In this work, QSRRs for inorganic and small organic anions were used to predict the regression parameters a and b in the LSS model (and hence retention times) for these analytes under a wide range of eluent conditions, based solely on their chemical structures. This approach was performed on retention data of inorganic and small organic anions from the "Virtual Column" software (Thermo Fisher Scientific). These retention data were recalibrated via a "porting" methodology on three columns (AS20, AS19, and AS11HC), prior to the QSRR modeling. This provided retention data more applicable on recently produced columns which may exhibit changes of column behavior due to batch-to-batch variability. Molecular descriptors for the analytes were calculated with Dragon software using the geometry-optimized molecular structures, employing the AM1 semi-empirical method. An optimal subset of molecular descriptors was then selected using an evolutionary algorithm (EA). Finally, the QSRR models were generated by multiple linear regression (MLR). As a result, six QSRR models with good predictive performance were successfully derived for a- and b-values on three columns (R2>0.98 and RMSE<0.11). External validation showed the possibility of using the developed QSRR models as predictive tools in IC (Qext(F3)2>0.7 and RMSEP<0.4). Moreover, it was demonstrated that the obtained QSRR models for the a- and b-values can predict the retention times for new analytes with good accuracy and predictability (R2 of 0.98, RMSE of 0.89min, Qext(F3)2 of 0.96 and RMSEP of 1.18min).

Item Details

Item Type:Refereed Article
Keywords:QSRR, pharmaceutical analysis, method scoping, IC, quantitative structure-retention relationships, ion chromatography, linear solvent strength model, evolutionary algorithm, multiple linear regression
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:Park, SH (Ms Soo Park)
UTAS Author:Haddad, PR (Professor Paul Haddad)
UTAS Author:Talebi, M (Dr Mohammad Talebi)
UTAS Author:Tyteca, E (Dr Eva Tyteca)
UTAS Author:Amos, RIJ (Dr Ruth Amos)
ID Code:114577
Year Published:2017
Funding Support:Australian Research Council (LP120200700)
Web of Science® Times Cited:19
Deposited By:Austn Centre for Research in Separation Science
Deposited On:2017-02-20
Last Modified:2018-03-27

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