Performance comparison of partial least squares-related variable selection methods for quantitative structure retention relationships modelling of retention times in reversed-phase liquid chromatography

Talebi, Mohammad, Schuster, Georg, Shellie, Robert A., Szucs, Roman and Haddad, Paul R. 2015, Performance comparison of partial least squares-related variable selection methods for quantitative structure retention relationships modelling of retention times in reversed-phase liquid chromatography, Journal of Chromatography A, vol. 1424, pp. 69-76, doi: 10.1016/j.chroma.2015.10.099.

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Title Performance comparison of partial least squares-related variable selection methods for quantitative structure retention relationships modelling of retention times in reversed-phase liquid chromatography
Author(s) Talebi, Mohammad
Schuster, Georg
Shellie, Robert A.ORCID iD for Shellie, Robert A. orcid.org/0000-0002-8470-0893
Szucs, Roman
Haddad, Paul R.
Journal name Journal of Chromatography A
Volume number 1424
Start page 69
End page 76
Total pages 8
Publisher Elsevier
Place of publication Amsterdam, The Netherlands
Publication date 2015-12-11
ISSN 0021-9673
1873-3778
Keyword(s) Genetic algorithm (GA)
Molecular descriptors
Partial least squares (PLS)
QSRR
RPLC
Retention time prediction
Algorithms
Chromatography, Reverse-Phase
Doping in Sports
Least-Squares Analysis
Models, Theoretical
Monte Carlo Method
Multivariate Analysis
Quantitative Structure-Activity Relationship
Science & Technology
Life Sciences & Biomedicine
Physical Sciences
Biochemical Research Methods
Chemistry, Analytical
Biochemistry & Molecular Biology
Chemistry
MULTIVARIATE CALIBRATION
MEGAVARIATE ANALYSIS
PLS-REGRESSION
QSAR DATA
PREDICTION
DESCRIPTORS
VALIDATION
STRATEGY
Language eng
DOI 10.1016/j.chroma.2015.10.099
Field of Research 03 Chemical Sciences
09 Engineering
10 Technology
HERDC Research category C1 Refereed article in a scholarly journal
Copyright notice ©2015, Elsevier
Persistent URL http://hdl.handle.net/10536/DRO/DU:30112153

Document type: Journal Article
Collections: Faculty of Health
School of Exercise and Nutrition Sciences
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