A system for predicting the retentions of O-alkyl, n-(1-methylthioethylideneamino) phosphoramidates on RP-HPLC

Wang, Q. S.; Zhang, Lihai; Zhang, M.; Xing, Xiaocui; Tang, G

doi:10.1007/bf02467621

Cited by 4 publications

(1 citation statement)

References 15 publications

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“…Subsequently, in 1987 a monograph is published containing several hundred of publications demonstrating that, in fact, QSRR methods represent a powerful tool in Chromatography data analysis [3,4]. The aim of QSRR is to predict retention data for non-synthesized compounds, from the knowledge of their molecular structure.…”

Section: Introductionmentioning

confidence: 99%

QSPR analysis for the retention index of flavors and fragrances on a OV-101 column

Rojas

Duchowicz

Tripaldi

et al. 2015

Chemometrics and Intelligent Laboratory Systems

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Section: Introductionmentioning

confidence: 99%

QSPR analysis for the retention index of flavors and fragrances on a OV-101 column

Rojas

Duchowicz

Tripaldi

et al. 2015

Chemometrics and Intelligent Laboratory Systems

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Quantitative structure–(chromatographic) retention relationships

Héberger

2007

Journal of Chromatography A

369

188

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Since the pioneering works of Kaliszan (R. Kaliszan, Quantitative Structure-Chromatographic Retention Relationships, Wiley, New York, 1987; and R. Kaliszan, Structure and Retention in Chromatography. A Chemometric Approach, Harwood Academic, Amsterdam, 1997) no comprehensive summary is available in the field. Present review covers the period of 1996-August 2006. The sources are grouped according to the special properties of kinds of chromatography: Quantitative structure-retention relationship in gas chromatography, in planar chromatography, in column liquid chromatography, in micellar liquid chromatography, affinity chromatography and quantitative structure enantioselective retention relationships. General tendencies, misleading practice and conclusions, validation of the models, suggestions for future works are summarized for each sub-field. Some straightforward applications are emphasized but standard ones. The sources and the model compounds, descriptors, predicted retention data, modeling methods and indicators of their performance, validation of models, and stationary phases are collected in the tables. Some important conclusions are: Not all physicochemical descriptors correlate with the retention data strongly; the heat of formation is not related to the chromatographic retention. It is not appropriate to give the errors of Kovats indices in percentages. The apparently low values (1-3%) can disorient the reviewers and readers. Contemporary mean interlaboratory reproducibility of Kovats indices are about 5-10 i.u. for standard non polar phases and 10-25 i.u. for standard polar phases. The predictive performance of QSRR models deteriorates as the polarity of GC stationary phase increases. The correlation coefficient alone is not a particularly good indicator for the model performance. Residuals are more useful than plots of measured and calculated values. There is no need to give the retention data in a form of an equation if the numbers of compounds are small. The domain of model applicability of models should be given in all cases.

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