Computer estimation of dissociation constants. Part 6. Diagnostics in regression analysis of absorbance-pH curve

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dc.contributor.authorMeloun, Milan
dc.contributor.authorMilitký, Jiří
dc.date.accessioned2016-07-08
dc.date.available2016-07-08
dc.date.issued1994
dc.description.abstractNonlinear regression program DCMINOPT is introduced for numerical analysis of a set of {A, pH} data expressing a dependence of absorbance of a mixture of variously protonated light-absorbing species L, LH,..., LHR on pH. Efficiency of the program has been examined on simulated A-pH data corrupted with artificial (generated) errors namely for a case of closely overlapping protonation equilibria. An accuracy and precision of parameters estimates have been examined and compared with those determined by another three standard algorithms DCFIT, DCMINUIT and PSEQUAD. Goodness-of-fit test brings various regression diagnostics, 3D-plots and statistical measures enabling to test and prove a reliability of a regression process and accuracy and precision of parameter estimates. © 1993 Springer-Verlag.en
dc.formattext
dc.identifier.doi10.1007/BF01243332
dc.identifier.issn0026-3672
dc.identifier.scopus2-s2.0-4244046719
dc.identifier.urihttps://dspace.tul.cz/handle/15240/16545
dc.language.isoen
dc.publisherSpringer-Verlag
dc.relation.ispartofMikrochimica Acta
dc.sourcej-scopus
dc.sourcej-wok
dc.subjectaccuracy and precision of pKa and {Mathematical expression}en
dc.subjectclosely overlapping equilibriaen
dc.subjectconsecutive protonation of LHren
dc.subjectdissociation constants pKaen
dc.subjectgoodness-of-fit testen
dc.subjectmolar absorption coefficients {Mathematical expression}en
dc.subjectnonlinear regression of A-pH curveen
dc.subjectregression diagnosticsen
dc.subjectreliability of pKa estimationen
dc.titleComputer estimation of dissociation constants. Part 6. Diagnostics in regression analysis of absorbance-pH curveen
dc.typearticle
local.accessopen access
local.citation.epage169
local.citation.spage155
local.departmentDepartment of Textile Materials
local.facultyFaculty of Textile Engineering
local.fulltextyes
local.identifier.codenMIACA
local.identifier.wokA1993MN84700018
local.notenefunguje RIV
local.relation.issue1.4.2016
local.relation.volume112
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