Preprocessing NIR Spectra for Aquaphotomics - INRAE - Institut national de recherche pour l’agriculture, l’alimentation et l’environnement Access content directly
Journal Articles Molecules Year : 2022

Preprocessing NIR Spectra for Aquaphotomics

Abstract

Even though NIR spectroscopy is based on the Beer–Lambert law, which clearly relates the concentration of the absorbing elements with the absorbance, the measured spectra are subject to spurious signals, such as additive and multiplicative effects. The use of NIR spectra, therefore, requires a preprocessing step. This article reviews the main preprocessing methods in the light of aquaphotomics. Simple methods for visualizing the spectra are proposed in order to guide the user in the choice of the best preprocessing. The most common chemometrics preprocessing are presented and illustrated by three real datasets. Some preprocessing aims to produce a spectrum as close as possible to the absorbance that would have been measured under ideal conditions and is very useful for the establishment of an aquagram. Others, dedicated to the improvement of the resolution of the spectra, are very useful for the identification of the peaks. Finally, special attention is given to the problem of reducing multiplicative effects and to the potential pitfalls of some very popular methods in chemometrics. Alternatives proposed in recent papers are presented.
Fichier principal
Vignette du fichier
molecules-27-06795-v2.pdf (6.24 Mo) Télécharger le fichier
Origin : Publisher files allowed on an open archive
Licence : CC BY - Attribution

Dates and versions

hal-03889135 , version 1 (07-12-2022)

Licence

Attribution

Identifiers

Cite

Jean-Michel Roger, Alexandre Mallet, Federico Marini. Preprocessing NIR Spectra for Aquaphotomics. Molecules, 2022, 27 (20), pp.6795. ⟨10.3390/molecules27206795⟩. ⟨hal-03889135⟩
35 View
14 Download

Altmetric

Share

Gmail Facebook X LinkedIn More