Publication detail

Outliers detection in the statistical accuracy test of a stability constants prediction

MELOUN, M. BRODOVSKÁ, S. KUPKA, K.

Czech title

Detekce vybočujících měření při testování přesnosti predikce konstant stability

English title

Outliers detection in the statistical accuracy test of a stability constants prediction

Type

journal article - other

Language

en

Original abstract

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.

Czech abstract

Statistické metody analýzy jednorozměrných reziduí regresního modelu pro analýzu spektrálních křivek při určování konstant stability

English abstract

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.

Keywords in Czech

predikce pKa, Disociační konstanty, Vybočující měření, rezidua, kvalita fitu, lineární regrese, Williamsův graf

Keywords in English

pKa prediction, Dissociation constants, Outliers, Residuals, Goodness of fit, Williams graph

RIV year

2010

Released

01.02.2010

Publisher

Springer

ISSN

0259-9791

Volume

47

Number

2

Pages from–to

891–909

Pages count

19

BIBTEX


@article{BUT51012,
  author="Milan {Meloun} and Sylva {Brodovská} and Karel {Kupka},
  title="Outliers detection in the statistical accuracy test of a stability constants prediction",
  year="2010",
  volume="47",
  number="2",
  month="February",
  pages="891--909",
  publisher="Springer",
  issn="0259-9791"
}