title: Determination of the enantiomeric composition of some molecules of pharmaceutical interest by chemometric analysis of the UV spectra of guest-host complexes formed with modified cyclodextrins.
abstract: Multivariate regression modeling techniques (PLS-1 regression modeling) were applied to ordinary UV spectral absorption data obtained on solutions containing inclusion complexes formed between homochiral modified cyclodextrins (methyl-beta-cyclodextrin, alpha-, beta-, and gamma-carboxymethyl cyclodextrins and alpha-, beta-, and gamma-hydroxypropyl cyclodextrins) and four guest molecules of pharmaceutical interest (ephedrine, norephedrine, norepinephrine-l-bitartrate, and tryptophan methyl ester). The PLS-1 regression models were developed by correlating the known enantiomeric composition of laboratory prepared samples with ordinary UV absorption spectral data. The regression models were subsequently validated with laboratory-prepared test sets. The rms percent relative error in the predicted mol fraction of (1S, 2R)-(+)-ephedrine, (1S, 2R)-(+)-norephedrine, (R)-(-)-norepinephrine-l-bitartrate, and d-tryptophan methyl ester obtained with the independently prepared test sets was heavily dependent on the host molecule used.
authors.affiliation: Department of Chemistry and Biochemistry, Baylor University, One Bear Place 97348, Waco, TX 76798, USA.
authors.forename: Sayo O
authors.initials: SO
authors.lastname: Fakayode
authors.forename: Isabel M
authors.initials: IM
authors.lastname: Swamidoss
authors.forename: Marianna A
authors.initials: MA
authors.lastname: Busch
authors.forename: Kenneth W
authors.initials: KW
authors.lastname: Busch