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Molecular modeling and prediction accuracy in Quantitative Structure-Retention Relationship calculations for chromatography
journal contribution
posted on 2023-05-20, 00:18 authored by Amos, RIJ, Paul HaddadPaul Haddad, Szucs, R, Dolan, JW, Pohl, CAQuantitative Structure-Retention Relationship (QSRR) methodology is a useful tool in chromatography of all kinds, allowing the prediction of analyte retention time and providing insight into the mechanisms of separation. The prediction of retention is useful in reducing method development time and identifying analytes in Non-Targeted Analysis. The varying methods used for geometry optimization, descriptor calculation, feature selection, and model generation in many different QSRR settings are investigated and compared. It is found that the method of geometry optimization and descriptor selection is of less importance than the chromatographic similarity of compounds in the training sets used for model building in order to reduce the error of the model.
Funding
Australian Research Council
Pfizer
Thermo Fisher Scientific Australia
History
Publication title
Trends in Analytical ChemistryVolume
105Pagination
352-359ISSN
0165-9936Department/School
School of Natural SciencesPublisher
Elsevier Science LondonPlace of publication
84 Theobalds Rd, London, England, Wc1X 8RrRights statement
Copyright 2018 Elsevier B.V.Repository Status
- Restricted