Quantitative structure retention

Detroyer, A., VanderHeyden, Y., Cardo-Broch, S., Garda-Alvarez-Coque, M. C., Massart, D. L Quantitative structure-retention and retention-activity relationships of 3-blocking agents by micellar liquid chromatography. 

D., Balahan, A. T. Comparison of weighting schemes for molecular graph descriptors application in quantitative structure-retention relationship models for alkylphenols in gas-liquid chromatography. J. Chem. Inf. Comput. Sci. 2000, 40, ITl-lM,. 

Kaliszan, R. Quantitative-structure-retention relationships applied to reversed-phase high-performance liquid chromatography. J. Chromatogr. 1993,... 

Kaliszan, R., Baczek, T., Cimochowska, A., Juszczyk, P., Wisniewska, K., Grzonka, Z. Prediction of high-performance liquid chromatography retention of peptides with the use of quantitative structure-retention relatiorrships. Proteomics 2005, 5, 409 15. 

Law, B. and Weir, S., Quantitative structure-retention relationships for secondary interactions in cation-exchange liquid chromatography, ]. Chromatogr. A, 657, 17, 1993. 

T. Baczek and R. Kaliszan, Combination of linear solvent strength model and quantitative structure-retention relationships as a comprehensive procedure of approximate prediction of retention in gradient liquid chromatography. J. Chromatogr.A 962 (2002) 41-55. 

T. Cserhati, A. Kosa and S. Balogh, Comparison of partial least-square method and canonical correlation analysis in a quantitative structure-retention relationship study. J. Biochem. Biophys. Meth., 36 (1998) 131-141. 

Woloszyn, T. F., Jurs, P. C. Anal. Chem. 64, 1992, 3059-3063. Quantitative structure-retention relationship studies of sulfur vesicants. 

At present, the selection of an organic modifier is estimated from the aliphatic or aromatic nature of analytes. However, the properties of analytes often cannot be easily obtained. Examples of quantitative structure-retention relationships based on the log-P and van der Waals volume of analytes are demonstrated in Chapter 6. 

Quantitative Structure-Retention Relationships in Reversed-phase Liquid Chromatography... 

A quantitative analysis of the structure-retention relationship can be derived by using the relative solubility of solutes in water. One parameter is the partition coefficient, log P, of the analyte measured as the octanol-water partition distribution. In early work, reversed-phase liquid chromatography was used to measure log P values for drug design. Log P values were later used to predict the retention times in reversed-phase liquid chromatography.The calculation of the molecular properties can be performed with the aid of computational chemical calculations. In this chapter, examples of these quantitative structure-retention relationships are described. 

Fornal et al. [75] determined selectivity differences for bases in RP-HPLC under high pH conditions. They used quantitative structure retention relationships (QSRR) to model retention behavior. They reported that the stability of the columns they used (Waters XTerra MS, Zorbax Extend, Thermo BetaBasic) was limited with... 

Kaliszan, R. 1992. Quantitative structure-retention relations psl. Chem64 619A-631A. 

Y. V. Gankin, A. E. Gorshteyn and A. Robbat-Jr, Identification of PCB congeners by gas chromatography electron capture detection employing a quantitative structure-retention model , Anal. Chem. 67 2548-2555 (1995). 

Quantitative structure-retention relationships (QSSRs) have been established for polychlorinated dibenzofurans to assist their determination by gas chromatography (GC) <2002MI7, 2003ANC1049, 2005MI1683>. 

R. Kaliszan,M. A. van Straten,M. Markuszewski, C. A. Cramers and H. A. Claessens, Molecular mechanism of retention in reversed-phase high-performance liquid chromatography and classification of modern stationary phases by using quantitative structure-retention relationships,/. Chromatogr. A 855 (1999),455-486. 

T. Baczek, R. Kaliszan, K. Novotan, and R Jandera, Comarpative characteristics of HPLC Columns based on quantitative structure-retention relationships (QSRR) and hydrophobic-subtraction model, /. Chromatogr. A 1075 (2005), 109-115. 

Many attempts to correlate the analyte structure with its HPLC behavior have been made in the past [4-6], The Quantitative structure-retention relationships (QSRR) theory was introduced as a theoretical approach for the prediction of HPLC retention in combination with the Abraham and co-workers adaptation of the linear solvation energy relationship (LSER) theory to chromatographic retention [7,8],... 

At the end of this volume the application of separation techniques in quantitative structure retention relationship studies and measurement of physical properties are discussed. This represents a special field of separation science where the results can be used directly in drug research and optimisation of the lead compound or can be fed back to method development for other separation problems, characterising not only the solutes but also the stationary phases. 

Recent advances in quantitative structure-retention relationships (QSRR)... 

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