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Statements

Subject Item
n2:RIV%2F00216305%3A26210%2F10%3APU90745%21RIV12-MSM-26210___
rdf:type
skos:Concept n11:Vysledek
dcterms:description
The regression diagnostics algorithm REGDIA in S-Plus is introduced to examine the accuracy of pK a predicted with four programs: PALLAS, MARVIN, PERRIN and SYBYL. On basis of a statistical analysis of residuals, outlier diagnostics are proposed. Residual analysis of the ADSTAT program is based on examining goodness-of-fit via graphical diagnostics of 15 exploratory data analysis plots, such as bar plots, box-and-whisker plots, dot plots, midsum plots, symmetry plots, kurtosis plots, differential quantile plots, quantile-box plots, frequency polygons, histograms, quantile plots, quantile-quantile plots, rankit plots, scatter plots, and autocorrelation plots. The regression diagnostics algorithm REGDIA in S-Plus is introduced to examine the accuracy of pK a predicted with four programs: PALLAS, MARVIN, PERRIN and SYBYL. On basis of a statistical analysis of residuals, outlier diagnostics are proposed. Residual analysis of the ADSTAT program is based on examining goodness-of-fit via graphical diagnostics of 15 exploratory data analysis plots, such as bar plots, box-and-whisker plots, dot plots, midsum plots, symmetry plots, kurtosis plots, differential quantile plots, quantile-box plots, frequency polygons, histograms, quantile plots, quantile-quantile plots, rankit plots, scatter plots, and autocorrelation plots.
dcterms:title
Outliers detection in the statistical accuracy test of a stability constants prediction Outliers detection in the statistical accuracy test of a stability constants prediction
skos:prefLabel
Outliers detection in the statistical accuracy test of a stability constants prediction Outliers detection in the statistical accuracy test of a stability constants prediction
skos:notation
RIV/00216305:26210/10:PU90745!RIV12-MSM-26210___
n3:aktivita
n12:P
n3:aktivity
P(1M06047)
n3:cisloPeriodika
2
n3:dodaniDat
n16:2012
n3:domaciTvurceVysledku
n18:5222052
n3:druhVysledku
n14:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n5:predkladatel
n3:idSjednocenehoVysledku
277743
n3:idVysledku
RIV/00216305:26210/10:PU90745
n3:jazykVysledku
n8:eng
n3:klicovaSlova
pKa prediction, Dissociation constants, Outliers, Residuals, Goodness of fit, Williams graph
n3:klicoveSlovo
n7:Williams%20graph n7:Goodness%20of%20fit n7:Residuals n7:Dissociation%20constants n7:pKa%20prediction n7:Outliers
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[2C1B1ECF7A47]
n3:nazevZdroje
JOURNAL OF MATHEMATICAL CHEMISTRY
n3:obor
n13:BB
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
3
n3:projekt
n4:1M06047
n3:rokUplatneniVysledku
n16:2010
n3:svazekPeriodika
47
n3:tvurceVysledku
Meloun, Milan Kupka, Karel Brodovská, Sylva
s:issn
0259-9791
s:numberOfPages
19
n17:organizacniJednotka
26210