Publication detail

Regression Diagnostics in the pKa Estimation by the Nonlinear Regression of Multiwavelength Spectrophotometric Data

Authors: Meloun Milan | Ferenčíková Zuzana | Vrána Aleš

Year: 2011

Type of publication: ostatní - článek ve sborníku

Name of source: Spectroscopy: Biomedical Applications

Publisher name: IOS Press

Place: Amsterdam

Page from-to: 107-108

Titles:

Language	Name	Abstract	Keywords
eng	Regression Diagnostics in the pKa Estimation by the Nonlinear Regression of Multiwavelength Spectrophotometric Data	Recent development in the computational diagnostic tools for the pK estimation of druglike molecules carried out by the nonlinear regression of multiwavelength spectrophotometric pH-titration data is demonstrated. Most indices-based methods in the a factor analysis of spectra predict the correct number of components even in the presence of a minor one or in cases of overlapping equilibria when the signal-to-error ratio SER is higher than 10. The Wernimont-Kankare procedure in the INDICES program performs a reliable determination of the instrumental standard deviation of the spectrophotometer used s (A) and correctly predicts thenumber of light-absorbing components present. It can also solve an ill-defined problem with severe inst colinearity in the data set, with very small changes in spectra and overlapping equilibria. The mixed dissociation constants of an example, the drug silybine and methotrexate, at ionic strength I = 0.03 and a temperature of 25°C were determined.	dissociation constants;SPECFIT;SQUAD;signal-to-error;methotrexate;Cattell scree plot

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