Preprocessing NIR Spectra for Aquaphotomics - INRAE - Institut national de recherche pour l’agriculture, l’alimentation et l’environnement Accéder directement au contenu
Article Dans Une Revue Molecules Année : 2022

Preprocessing NIR Spectra for Aquaphotomics

Résumé

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
Origine : Fichiers éditeurs autorisés sur une archive ouverte
Licence : CC BY - Paternité

Dates et versions

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

Licence

Paternité

Identifiants

Citer

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

Altmetric

Partager

Gmail Facebook X LinkedIn More