About: Reliability and Uncertainty in pKa Estimation by the Least-squares Nonlinear Regression Analysis of Multiwavelength Spectrophotometric pH-titration Data     Goto   Sponge   NotDistinct   Permalink

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  • When drugs are poorly soluble then, instead of a potentiometric determination of dissociation constants, pH-spectrophotometric titration may be used with the nonlinear regression of the absorbance-response-surface data. Generally, regression models are extremely useful for extracting the essential features from a multiwavelength set of data. Regression diagnostics represent procedures for examination of the regression triplet (data, model, method) for the identification of (a) the data quality for a proposed model; (b) the model quality for a given set of data; and (c) a fulfillment of all least-squares assumptions. In the interactive, PC-assisted diagnosis of data, models and estimation methods, the examination of data quality involves the detection of the influential points, outliers and high-leverages, that cause many problems in regression absorbance response hyperplane fitting. All graphically oriented techniques are suitable for the rapid estimation of influential points. The reliability of the
  • When drugs are poorly soluble then, instead of a potentiometric determination of dissociation constants, pH-spectrophotometric titration may be used with the nonlinear regression of the absorbance-response-surface data. Generally, regression models are extremely useful for extracting the essential features from a multiwavelength set of data. Regression diagnostics represent procedures for examination of the regression triplet (data, model, method) for the identification of (a) the data quality for a proposed model; (b) the model quality for a given set of data; and (c) a fulfillment of all least-squares assumptions. In the interactive, PC-assisted diagnosis of data, models and estimation methods, the examination of data quality involves the detection of the influential points, outliers and high-leverages, that cause many problems in regression absorbance response hyperplane fitting. All graphically oriented techniques are suitable for the rapid estimation of influential points. The reliability of the (en)
  • Spolehlivost a nejistota odhadu pKa nelineární regresí nejmenšími čtverci spektrofotometrických pH-titračních dat při více vlnových délkách je prokazována. Jsou-li totiž léčiva obtížně rozpustná, pak místo potenciometrického stanovení pK je vhodné použít spektrofotometrické s nelineární regresí vějíře spekter. Obecně platí, že regresní modely jsou velice užitečné k vyextrahování charakteristických rysů chemického modelu. Regresní diagnostiky představují vyšetření regresního tripletu za účelem určení kvality dat, kvality modelu a konečně kvality užité matematické metody. V kritice dat jde o detekci vlivných bodů, tj. odlehlých bodů a extrémů. Spolehlivost určení disociační konstanty léčiva byla prokázána na léčivu silybin s využitím software SQUAD(84) a SPECFIT/32. Je vyčíslena a diskutována také nejistota odhadů pK. (cs)
Title
  • Reliability and Uncertainty in pKa Estimation by the Least-squares Nonlinear Regression Analysis of Multiwavelength Spectrophotometric pH-titration Data
  • Spolehlivost a nejistota odhadu pKa nelineární regresí nejmenších čtverců spektrofotometrických pH-titračních dat při více vlnových délkách (cs)
  • Reliability and Uncertainty in pKa Estimation by the Least-squares Nonlinear Regression Analysis of Multiwavelength Spectrophotometric pH-titration Data (en)
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  • Reliability and Uncertainty in pKa Estimation by the Least-squares Nonlinear Regression Analysis of Multiwavelength Spectrophotometric pH-titration Data
  • Spolehlivost a nejistota odhadu pKa nelineární regresí nejmenších čtverců spektrofotometrických pH-titračních dat při více vlnových délkách (cs)
  • Reliability and Uncertainty in pKa Estimation by the Least-squares Nonlinear Regression Analysis of Multiwavelength Spectrophotometric pH-titration Data (en)
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  • RIV/00216275:25310/07:00006019!RIV08-MSM-25310___
http://linked.open.../vavai/riv/strany
  • 941-955
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  • P(NB7391), Z(MSM0021627502)
http://linked.open...iv/cisloPeriodika
  • 3
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  • 447256
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  • RIV/00216275:25310/07:00006019
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  • Measurement uncertainty; spectrophotometric titration; dissociation constant; protonation; pKa reliability; regression triplet; residuals; outliers; influential points; goodness-of-fit test; silybin; SPECFIT; SQUAD; INDICES. (en)
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  • DE - Spolková republika Německo
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  • [63A09E7BEFD3]
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  • Analytical and Bioanalytical Chemistry
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  • 387
http://linked.open...iv/tvurceVysledku
  • Meloun, Milan
  • Vrána, Aleš
  • Syrový, Tomáš
  • Bordovská, Sylva
http://linked.open...n/vavai/riv/zamer
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  • 1618-2642
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  • 25310
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