Reliability of Dissociation Constants and Resolution Capability of SQUAD(84) and SPECFIT/32 in the Regression of Multiwavelength Spectrophotometric pH-titration Data
The result's identifiers
Result code in 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>
Alternative codes found
RIV/00216275:25530/12:39897564
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Reliability of Dissociation Constants and Resolution Capability of SQUAD(84) and SPECFIT/32 in the Regression of Multiwavelength Spectrophotometric pH-titration Data
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/NS9831" target="_blank" >NS9831: Optimization of laboratory examinations in endocrinology using multivariate statistics</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN
1386-1425
e-ISSN
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Volume of the periodical
86
Issue of the periodical within the volume
february
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
305-314
UT code for WoS article
000300515500044
EID of the result in the Scopus database
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