carbs: Raman spectra of carbonhydrates

In mdatools: Multivariate Data Analysis for Chemometrics

Raman spectra of carbonhydrates

Description

The dataset consists of Raman spectra of fructose, lactose, and ribose as well as spectra of their mixtures.

Usage

data(simdata)

Format

The data is a list (carbs) with the following fields:

$D	a matrix (21x1401) with spectral values for the mixtures.
$S	a matrix (1401x3) with spectral values for the pure components.
$C	a matrix (21x3) with concentration of the pure components.

Details

The dataset consists of Raman spectra of fructose, lactose, and ribose as well as spectra of their mixtures. The original spectra were downloaded from publicly available SPECARB library [1], created by S.B. Engelsen. The specta were truncated to the range from 200 to 1600 cm-1.

The spectra of mixtures were created by linear combinations of the original spectra:

D = CS' + E

Concentrations of the components, C, follow a simplex lattice design with four levels. Some noise calculated as a random number uniformly distributed between 0% and 3% of maximum initial intensity (E) was added to each spectrum of the dataset, D, individually.

References

1. Engelsen S.B., Database on Raman spectra of carbohydrates. Available at: http://www.models.life.ku.dk/~specarb/specarb.html [visited 31.05.2020]

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