Reliability of Dissociation Constants and Resolution Capability of SQUAD(84) and SPECFIT/32 in the Regression of Multiwavelength Spectrophotometric pH-titration Data

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F12%3A39883556" target="_blank" >RIV/00216275:25310/12:39883556 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216275:25530/12:39897564

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.saa.2011.10.041" target="_blank" >http://dx.doi.org/10.1016/j.saa.2011.10.041</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.saa.2011.10.041" target="_blank" >10.1016/j.saa.2011.10.041</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Reliability of Dissociation Constants and Resolution Capability of SQUAD(84) and SPECFIT/32 in the Regression of Multiwavelength Spectrophotometric pH-titration Data

Popis výsledku v původním jazyce

The resolving power of multicomponent spectral analysis and the computation reliability of the stability constants and molar absorptivities determined for five variously protonated anions of physostigmine salicylate by the SQUAD(84) and SPECFIT/32 programs has been examined with the use of simulated and experimental spectra containing overlapping spectral bands. Precision was examined as the linear regression model s(pK) = ˇ0 + ˇ1 sinst(A). In all cases the intercept ˇ0 was statistically insignificant.When an instrumental error sinst(A) is small and less than 0.5 mAU, the parameters' estimates are nearly the same as the bias pK = pKa,calc ? pKa,true is quite negligible. In all four dissociation constants the bias seems to be quite small even though for pKa4 it is a little bit higher, i.e., +0.05 for sinst(A) about 1.0 mAU. In the interval of sinst(A) from 0.1 to 1.0 mAU all four dissociation constants pKi are accurate enough.

Název v anglickém jazyce

Reliability of Dissociation Constants and Resolution Capability of SQUAD(84) and SPECFIT/32 in the Regression of Multiwavelength Spectrophotometric pH-titration Data

Popis výsledku anglicky

The resolving power of multicomponent spectral analysis and the computation reliability of the stability constants and molar absorptivities determined for five variously protonated anions of physostigmine salicylate by the SQUAD(84) and SPECFIT/32 programs has been examined with the use of simulated and experimental spectra containing overlapping spectral bands. Precision was examined as the linear regression model s(pK) = ˇ0 + ˇ1 sinst(A). In all cases the intercept ˇ0 was statistically insignificant.When an instrumental error sinst(A) is small and less than 0.5 mAU, the parameters' estimates are nearly the same as the bias pK = pKa,calc ? pKa,true is quite negligible. In all four dissociation constants the bias seems to be quite small even though for pKa4 it is a little bit higher, i.e., +0.05 for sinst(A) about 1.0 mAU. In the interval of sinst(A) from 0.1 to 1.0 mAU all four dissociation constants pKi are accurate enough.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/NS9831" target="_blank" >NS9831: Zefektivnění laboratorních vyšetření v endokrinologii metodami vícerozměrné analýzy dat</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

ISSN

1386-1425

e-ISSN

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Svazek periodika

86

Číslo periodika v rámci svazku

february

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

305-314

Kód UT WoS článku

000300515500044

EID výsledku v databázi Scopus

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