Quantitative structure-activity relationship chromatography

R., Khaledi, M. G. Quantitative structure-activity relationships studies with micellar electrokinetic chromatography. Influence of surfactant type and mixed micelles on estimation of hydrophobicity and bioavailability. J. Chromatogr. A 1996, 727, 323-335. 

Braumann, T. Determination of hydrophobic parameters by reversed-phase liquid chromatography theory, experimental techniques, and application in studies on quantitative structure-activity relationships, J. Chromatogr., 373 191-225, 1986. 

Gas-liquid chromatography, use for quantitative structure-activity relationship analysis in olfaction, 101-102... 

A convenient point of departure is that of the increasingly popular quantitative structure activity relationships (QSAR) mentioned above [696,699,11], which derive adsorbate-adsorbent interaction indices from, for example, water solubility data, molecular connectivities [697], n-octanol-water partition coefficients, reversed-phase liquid chromatography capacity factors [723], or linear solvation energy relationships (LSER). 

Typical applications of reversed-phase chromatography are shown in Table 2. Beyond analytical apphca-tions, RP-TLC on bonded phases is also a tool for physicochemical measurements, particularly for molecular hpophilicity determination of biologically active compounds. Hydrophobicity can be measured by partition between an immiscible polar and nonpolar solvent pair, particularly in the reference system n-oc-tanol-water. The partition coefficient, P, is frequently used to interpret quantitative structure-activity relationships (QSAR studies). 

Kaliszan, R. (1981). Chromatography in Studies of Quantitative Structure-Activity Relationships. J.Chromat., 220,71-83. 

Yang, S.Y., Bumgarner, J.G., Kruk, L.F. and Khaledi, M.G. (1996). Quantitative Structure-Activity Relationships Studies with Micellar Electrokinetic Chromatography Influence of Surfactant Type and Mixed Micelles on Estimation of Hydrophobicity and Bioavailability. J.Chro-mat, 721A, 323-335. 

Application of Micellar Liquid Chromatography to Modeling of Organic Compounds by Quantitative Structure—Activity Relationships... 

Oszwaldowski, S. and Timeibaev, A. 2007, Developmaitof quantitative structure-activity relationships for interpretation of the migration behavior of neutral platinum (ii) complex in microemulsion electrokinetic chromatography. J. Chromatogr. A 1146,258. 

H. Terada, Quant. Struct.-Act. Relat., 5, 81 (1988). Determination of Log P by High-Performance Liquid Chromatography, and Its Application in the Study of Quantitative Structure-Activity Relationships. 

The pioneering works in chemometrics are summarized in some books. In a later phase chemometrics has been presented more fundamentally. Nowadays a series of books for the different aspects of chemometrics are available, such as in analytical chemistry, spectroscopy, calibration, quantitative structure-activity relationships, experimental design, chemical structures, organic synthesis, and neural networks. Research papers in chemometrics are widespread but some concentration occurs in journals of analytical chemistry, chromatography, spectroscopy, and computer chemistry. Two journals have the word chemometrics in their name Chemometrics and Intelligent Laboratory Systems and Journal of Chemometrics. Comprehensive reviews about chemometrics in analytical chemistry have appeared since 1980 every two years 1982, 1984, 1986, 1988, 1990, 1992, 1994, and 1996. ... 

D = three-dimensional GC = gas chromatography MIN-LP = mixed integer nonlinear programming QSAR = quantitative structure-activity relationships. 

Altomare C, Caroiti A. Cellamare S, Cameri A. Ciabatti R, Malabarba A, Newman DJ. Oh YK, Phelen C. Shearer MC, Sitrin RD, Nisbet LJ. Lipophilicicy of teicoplanin antibiotics as assessed by reversed phase high-performance liquid chromatography Quantitative structure-property and structure-activity relationships. J Pharm Pharmacol 1994 46 994-999. 

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. 

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