Chemometrics applied to quantitative analysis of ternary mixtures by Terahertz spectroscopy

Josette El Haddad (1) , Frédérick de Miollis (1) , Joyce Bou Sleiman (1) , Lionel Canioni (1) , Patrick Mounaix (1) , Bruno Bousquet (1)

1 LOMA - Laboratoire Ondes et Matière d'Aquitaine

Chemometrics was applied to qualitative and quantitative analyses of terahertz spectra obtained in transmission mode. A series of mixtures of three pure products, namely citric acid, D-(-) fructose and α-lactose monohydrate under various concentrations were prepared as pressed pellets with polyethylene as binder. Then terahertz absorbance spectra were recorded by terahertz time domain spectroscopy and analyzed. Firstly, principal component analysis allowed to correctly locating the samples into a ternary diagram. Secondly, quantitative analysis was achieved by partial least square (PLS) regression and artificial neural networks (ANN). The concentrations were predicted with values of relative mean square error lower than 0.9 % for the three constituents. As a conclusion, chemometrics was demonstrated to be very efficient for the analysis of the ternary mixtures prepared for this study

Mots clés: partial least square regression (PLS); chemometrics; quantitative analysis; artificial neural network (ANN); Terahertz Spectroscopy; absorbance; principal component analysis (PCA)

Domaines: Chimie analytique

Josette El Haddad, Frédérick de Miollis, Joyce Bou Sleiman, Lionel Canioni, Patrick Mounaix, et al.. Chemometrics applied to quantitative analysis of ternary mixtures by Terahertz spectroscopy. Analytical Chemistry, 2014, 86 (10), pp.4927-4933. ⟨10.1021/ac500253b⟩. ⟨hal-00982613⟩