cepha: Cephalosporin data set

In wccsom: SOM Networks for Comparing Patterns with Peak Shifts

Description

X-ray powder patterns of 20 cephalosporin / antibiotic complexes.

Usage

data(cepha)

Format

This yields a list with three components: the first component, '"patterns"', is a matrix of 20 rows and 425 variables, containing the powder patterns; the second component is '"class.names"', and gives information on the class of the crystal structure. The final component, "thetas", contains the 2theta values at which intensities have been measured.

References

R. de Gelder, R. Wehrens, and J.A. Hageman. J. Comput. Chem., 22(3), 273-289, 2001.

Examples

data(cepha)
plot(cepha$thetas, cepha$patterns[1,], type="l", xlab="2theta", ylab="Counts")
matplot(cepha$thetas, t(cepha$patterns), type="l",xlab="2theta", ylab="Counts",
        col=as.integer(factor(cepha$class.names))+1, lty=1)

Example output

Loading required package: class
Loading required package: MASS
Loading required package: kohonen

Attaching package: 'kohonen'

The following object is masked from 'package:class':

    somgrid


Attaching package: 'wccsom'

The following object is masked from 'package:kohonen':

    unit.distances

wccsom documentation built on May 30, 2017, 12:52 a.m.