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Chor Coefficient – Measuring Correlation in Chemistry (CROSBI ID 179845)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Vukičević, Damir Chor Coefficient – Measuring Correlation in Chemistry // MATCH : communications in mathematical and in computer chemistry, 65 (2011), 365-382

Podaci o odgovornosti

Vukičević, Damir

engleski

Chor Coefficient – Measuring Correlation in Chemistry

QSAR and QSPR researchers try to create models that are able to predict chemical properties or activities of chemical compounds. Very often Pearson product-moment correlation coefficient is used as the measure of fitting ability of such models. We argue that in many cases this is not realistic measure of model quality and propose an alternative measure: chor (chemical correlation) coefficient c r . We illustrate this on the examples of models described in published papers and on the data sets proposed by International Academy of Mathematical Chemistry. Moreover, it is shown that all algorithms for optimization of 2 r are applicable for optimization of 2 c r with minimal programming interventions.

correlation; chor coefficient

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Podaci o izdanju

65

2011.

365-382

objavljeno

0340-6253

Povezanost rada

Kemija, Matematika

Indeksiranost