simdata {mdatools}

Spectral data of polyaromatic hydrocarbons mixing

Description

Simdata contains training and test set with spectra and concentration values of polyaromatic hydrocarbons mixings.

Usage

data(simdata)

Format

The data is a list with following fields:

$spectra.c	a matrix (100x150) with spectral values for the training set.
$spectra.t	a matrix (100x150) with spectral values for the test set.
$conc.c	a matrix (100x3) with concentration of components for the training set.
$conc.t	a matrix (100x3) with concentration of components for the test set.
$wavelength	a vector with spectra wavelength in nm.

Details

This is a simulated data containing UV/Vis spectra of three component (polyaromatic hydrocarbons) mixings - C1, C2 and C3. The spectral range is betwen 210 and 360 nm. The spectra were simulated as a linear combination of pure component spectra plus 5% of random noise. The concentration range is (in moles): C1 [0, 1], C2 [0, 0.5], C3 [0, 0.1].

There are 100 mixings in a training set and 50 mixings in a test set. The data can be used for multivariate regression examples.