Chemometrics Applied to Quantitative Analysis of Ternary Mixtures by Terahertz Spectroscopy

Abstract

Chemometrics was applied to qualitative and quantitative analyses of terahertz spectra obtained in transmission mode. A series of mixtures of three pure analytes, namely, citric acid, D-(-)fructose, and α-lactose monohydrate under various concentrations, was prepared as pressed pellets with polyethylene as binder. Then, terahertz absorbance spectra were recorded by terahertz time domain spectroscopy and analyzed. First, principal component analysis allowed one to correctly locate the samples into a ternary diagram. Second, quantitative analysis was achieved by partial least-squares (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.

A Comprehensive Review on Food Applications of Terahertz Spectroscopy and Imaging

“…El Haddad et al. () used a combination of THz spectroscopy and chemometric methods for quantitative and qualitative analyses of a ternary mixture of reducing sugars. PCA was applied to correctly locate the samples into a ternary diagram and manage data compression.…”

“…Specific titration methods, spectrophotometry, atomic absorption spectrometry, gravimetry, and pulsed electrochemical method are used for qualitative and quantitative analyses of binary and ternary mixtures (Li & He, 2007). El Haddad et al (2014) used a combination of THz spectroscopy and chemometric methods for quantitative and qualitative analyses of a ternary mixture of reducing sugars. PCA was applied to correctly locate the samples into a ternary diagram and manage data compression.…”

Determination of invert syrup adulterated in acacia honey by terahertz spectroscopy with different spectral features

“…Terahertz spectroscopy has been emerging as a nondestructive detection technique in recent years. The terahertz (region is from 0.1 to 10 THz (1 THz = 10 12 Hz) generally, with a bandwidth between the microwave and far‐infrared band; so, it has a wealth of information of both intramolecular and intermolecular modes, including hydrogen bonding stretches, van der Waals force, and some other weak vibrational mechanisms . As a consequence, the terahertz technique has a number of properties, including low energy, nonionization, and penetrability, so that it has been increasingly used in biomolecular analysis, agricultural quality, biomedical testing, homeland security, and other application scenarios .…”

Terahertz investigations on some bi-heterocyclic compounds

“…Investigations of spectrally similar molecules in the terahertz part of the electromagnetic spectrum have already been made [14]7 The use of a statistical algorithm to measure the spectral similarity -the principal component analysis (PCA) -on the terahertz data involved estimation of the concentration in ternary mixtures offood ingredients [15], and characterization of the protein -antibody interaction [16]. In contrast to previous works, we would like to propose a method to link the position of the structurally and spectrally similar molecules of a drug to chemical and physical parameters, as weB as drug effectiveness.…”