Outliers detection in the statistical accuracy test of a pK_ a prediction

DOI10.1007/S10910-009-9609-2MaRDI QIDQ848209zbMATH OpenOpenAlexFDO

Authors Milan Meloun, Sylva Bordovská, Karel Kupka

Publication date 2 March 2010

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-009-9609-2

zbMATH Keywords

outliersresidualsgoodness-of-fitdissociation constantsWilliams graph

Mathematics Subject Classification ID

Applications of statistics (62P99) Chemistry (92E99)

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Describes a project that uses

Uses Software

• ADSTAT
• pKalc
• SYBYL
• Marvin
• alr3
• S-PLUS

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