"Recent Pprogress in the pKa Estimation of Druglike Molecules by the Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data" . "3"^^ . . . "Journal of Pharmaceutical Science" . . . . . "Jsou uvedeny nov\u011B zav\u00E1d\u011Bn\u00E9 diagnostick\u00E9 po\u010D\u00EDta\u010Dov\u00E9 pom\u016Fcky k odhadu pK l\u00E9\u010Div p\u0159i neline\u00E1rn\u00ED regresi pH spekter a demonstrov\u00E1ny na protona\u010Dn\u00EDch rovnov\u00E1h\u00E1ch v\u00EDcesytn\u00E9 kyseliny l\u00E9\u010Diva silybinu. I kdy\u017E v\u011Bt\u0161ina metod faktorov\u00E9 anal\u00FDzy k ur\u010Den\u00ED hodnosti absorban\u010Dn\u00ED matice \u010Dili po\u010Dtu sv\u011Btlo-absorbuj\u00EDc\u00EDch \u010D\u00E1stic pot\u0159ebuje hodnotu SER (signal k \u0161umu p\u0159\u00EDstroje) v\u011Bt\u0161\u00ED ne\u017E 10, Wernimont-Kankareho metoda v programu INDICES bezpe\u010Dn\u011B i zde ur\u010Dila po\u010Det \u010D\u00E1stic rovnov\u00E1\u017En\u00E9ho syst\u00E9mu. Disocia\u010Dn\u00ED konstanty byly odhadnuty neline\u00E1rn\u00ED regres\u00ED spekter programem SQUAD a SPECFIT32. V\u011Brohodnost odhad\u016F disocia\u010Dn\u00EDch konstant byla posuzov\u00E1na na z\u00E1klad\u011B testu t\u011Bsnosti prolo\u017Een\u00ED vypo\u010Dten\u00FDch spekter experiment\u00E1ln\u00EDmi body, na z\u00E1klad\u011B dekonvoluce spekter a na z\u00E1klad\u011B faktorov\u00E9 anal\u00FDzy. Nalezen\u00E9 hodnoty byly v dobr\u00E9 shod\u011B s predikovan\u00FDmi hodnotami ze strukturn\u00EDho vzorce programy PALLAS a MARVIN."@cs . "RIV/00216275:25310/07:00006027!RIV08-MSM-25310___" . . . . "P(NR9055), Z(MSM0021627502)" . "446631" . "2"^^ . . "Meloun, Milan" . "Posledn\u00ED v\u00FDvoj metod odhadu pK l\u00E9\u010Div neline\u00E1rn\u00ED regres\u00ED pH titra\u010Dn\u00EDch spekter"@cs . . "RIV/00216275:25310/07:00006027" . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "Recent Pprogress in the pKa Estimation of Druglike Molecules by the Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data"@en . "1111" . . "25310" . . . "1111" . . "Recent Pprogress in the pKa Estimation of Druglike Molecules by the Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data"@en . "[30C9B8810F73]" . . "0022-3549" . "Posledn\u00ED v\u00FDvoj metod odhadu pK l\u00E9\u010Div neline\u00E1rn\u00ED regres\u00ED pH titra\u010Dn\u00EDch spekter"@cs . "Recent development in the computational diagnostic tools for the pKa estimation of druglike molecules carried out by the nonlinear regression of multiwavelength spectrophotometric pH-titration data are demonstrated on the protonation equilibria of silybin. Most indicesbased methods in the 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 sinst(A) and correctly predicts the number of light-absorbing components present. It can also solve an ill-defined problem with severe colinearity in the data set, with very small changes in spectra and overlapping equilibria. The mixed dissociation constants of the drug silybin at ionic strength I = 0.03 and a temperature of 25oC were determined using two different pro"@en . "12"^^ . . . . "Recent development in the computational diagnostic tools for the pKa estimation of druglike molecules carried out by the nonlinear regression of multiwavelength spectrophotometric pH-titration data are demonstrated on the protonation equilibria of silybin. Most indicesbased methods in the 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 sinst(A) and correctly predicts the number of light-absorbing components present. It can also solve an ill-defined problem with severe colinearity in the data set, with very small changes in spectra and overlapping equilibria. The mixed dissociation constants of the drug silybin at ionic strength I = 0.03 and a temperature of 25oC were determined using two different pro" . . "Vr\u00E1na, Ale\u0161" . . . "Spectrophotometric titration; dissociation constant; protonation; silybin; SPECFIT; SQUAD; INDICES; PALLAS; MARVIN"@en . . "Recent Pprogress in the pKa Estimation of Druglike Molecules by the Nonlinear Regression of Multiwavelength Spectrophotometric pH-titration Data" . "11-12" . "Syrov\u00FD, Tom\u00E1\u0161" .