Comparison of partial least-square method and canonical correlation analysis in a quantitative structure-retention relationship study.
The retention of 7 monotetrazolium and 9 ditetrazolium salts was determined on alumina and reversed-phase (RP) alumina layers using n-hexane-1-propanol and water-1-propanol mixtures as eluents. The retention capacity and the specific surface area of solutes in contact with the stationary phases were calculated. The relationship between retention characteristics and physicochemical parameters of solutes was elucidated by canonical correlation analysis and partial least-square regression analysis. Both methods found significant relationships between the chromatographic and physicochemical parameters, however, the results were different according to the method applied. Calculations suggested that the retention on both alumina and RP alumina layers is of mixed character, hydrophobic, electronic and steric parameters are equally involved in the retention.
Central Research Institute for Chemistry, Hungarian Academy of Sciences, Budapest, Hungary.
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Cserháti
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Kósa
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Balogh
D000433:1-Propanol / Q000378:metabolism; D000327:Adsorption; D000537:Aluminum Oxide / Q000378:metabolism*; D002845:Chromatography / Q000379:methods; D006586:Hexanes / Q000378:metabolism; D015394:Molecular Structure; D012044:Regression Analysis; D013329:Structure-Activity Relationship; D013499:Surface Properties; D013778:Tetrazolium Salts / Q000737:chemistry*; D014867:Water / Q000378:metabolism
D006586:Hexanes; D013778:Tetrazolium Salts; D014867:Water; C026385:n-hexane; D000433:1-Propanol; D000537:Aluminum Oxide