simdata: Spectral data of polyaromatic hydrocarbons mixing

In mdatools: Multivariate Data Analysis for Chemometrics

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.

mdatools documentation built on Aug. 13, 2023, 1:06 a.m.