title: Applying non-parametric statistical methods to the classical measurements of inclusion complex binding constants.
abstract: A study on using non-parametric statistical methods was carried out to calculate the binding constant of an inclusion complex and to estimate its associated uncertainty. First, a correct evaluation of the stoichiometry was carried out in order to ensure an accurate determination of the binding constant. For this purpose, the modified Benesi-Hildelbrand method had been previously applied. Then, four statistical methods (three non-parametric methods: two bootstrap approaches, the jackknife method and a parametric one: Fieller's theorem) were employed in order to compute the binding constant. The results obtained from applying these methods and the combination of the methods: jackknife after bootstrap and bootstrap after jackknife were compared. The best results in terms of accuracy were obtained from the application of a bootstrap method: the resampling residuals approach. These procedures were applied to the inclusion complex 2-hydroxil-propyl-beta-cyclodextrin-2,4-dichloro-phenoxyacetic, which shows photochemically-induced fluorescence.
authors.affiliation: School of Qualimetrics, Department of Analytical Chemistry, University of Granada, Spain.
authors.forename: E
authors.initials: E
authors.lastname: Almansa López
authors.forename: J M
authors.initials: JM
authors.lastname: Bosque-Sendra
authors.forename: L
authors.initials: L
authors.lastname: Cuadros Rodríguez
authors.forename: A M
authors.initials: AM
authors.lastname: García Campaña
authors.forename: J J
authors.initials: JJ
authors.lastname: Aaron
mesh_terms: D001665:Binding Sites; D003505:Cyclodextrins / Q000737:chemistry*; D005453:Fluorescence; D007700:Kinetics; D010575:Pesticides / Q000737:chemistry; D010777:Photochemistry; D012996:Solutions; D018709:Statistics, Nonparametric
chemical_list: D003505:Cyclodextrins; D010575:Pesticides; D012996:Solutions