robustbase (version 0.5-0-1)

toxicity: Toxicity of Carboxylic Acids Data

Description

The aim of the experiment was to predict the toxicity of carboxylic acids on the basis of several molecular descriptors.

Usage

data(toxicity)

source

The website accompanying the MMY-book: http://www.wiley.com/legacy/wileychi/robust_statistics

References

Maguna, F.P., N'u~nez, M.B., Okulik, N.B. and Castro, E.A. (2003) Improved QSAR analysis of the toxicity of aliphatic carboxylic acids; Russian Journal of General Chemistry 73, 1792--1798.

Examples

data(toxicity)
summary(toxicity)
plot(toxicity)
plot(toxicity ~ pKa, data = toxicity)

## robustly scale the data (to scale 1) using Qn
(scQ.tox <- sapply(toxicity, Qn))
scTox <- scale(toxicity, center = FALSE, scale = scQ.tox)
csT <- covOGK(scTox, n.iter = 2,
              sigmamu = s_Qn, weight.fn = hard.rejection)
as.dist(round(cov2cor(csT$cov), 2))