Near-infrared (NIR) spectroscopy measures the absorption of electromagnetic radiation at wavelengths in the range 780-2500 nm. NIR spectra of foods comprise broad bands arising from overlapping absorptions corresponding mainly to overtones and combinations of vibrational modes involving C-H, O-H and N-H chemical bonds. The concentrations of constituents such as water, protein, fat and carbohydr...

A partial least-squares calibration (PLS) method for the simultaneous spectrofluorimetric determination of salicylic acid (SA), codeine (CO) and pyridoxine (PY) is proposed. The determination of SA, CO, and PY has been carried out in mixtures of up to three components by recording the emission fluorescence spectra between 300 and 500 nm (lambda(exc) = 220 nm). Due to the fact of the strong spec...

Partial least squares modeling as a powerful multivariate statistical tool was applied tothe simultaneous spectrophotometric determination of silicate and phosphate in aqueoussolutions. The concentration range for silicate and phosphate were 0.02-0.6 and 0.4-3 μg ml-1,respectively. The experimental calibration set was composed with 30 sample solutions using amixture design for two component mix...

A partial least-squares multivariate calibration method for the resolution of mixtures of metal ions from the spectra of the complexes produced in a flow injection (FI) system has been developed. The method has been applied to the simultaneous determination of Cull and Znii with 4-(4'-methyl-2'-thiazolylazo)-2-methylresorcinol. The reagent exhibits a high absorbance and its spectrum strongly ov...

In the machine learning field, feature selection is used to discard the redundant information and improve the learning accuracy. In this paper, the redundant information is reused in the learning of partial least squares method within the frame of multitask learning. This newly proposed method is used to solve the multivariate calibration problem, a classic problem in the analytical chemistry f...

Corresponding Author: Lauro Cassio Martins de Paula Institute of Informatics, Federal University of Goiás, Brazil Email: [email protected] Abstract: The development of efficient algorithms for variable selection becomes important to deal with large and complex datasets. Most works in quantitative chemical analysis have used Genetic Algorithms (GAs) as a reference method to select variabl...

Background: Two simple, precise and accurate multivariate calibration methods, partial least square (PLS) and principal component regression (PCR) have been applied for the simultaneous determination and dissolution profile evaluation of atorvastatin (ATV) and ezetimibe (EZT) in their binary mixtures and commercial tablets. Due to the closely overlapping spectral bands of the mentioned drugs, s...

Resolution of binary mixtures of theophylline (THEO), montelukast (MKST) and loratadine (LORA) with minimum sample pretreatment and without analyte separation has been successfully achieved by multivariate spectrophotometric calibration, together with partial least-squares (PLS-1), principal component regression (PCR) and hybrid linear analysis (HLA). Data of analysis were obtained from UV–Vis ...

Resolution of binary mixtures of theophylline (THEO), montelukast (MKST) and loratadine (LORA) with minimum sample pretreatment and without analyte separation has been successfully achieved by multivariate spectrophotometric calibration, together with partial least-squares (PLS-1), principal component regression (PCR) and hybrid linear analysis (HLA). Data of analysis were obtained from UV–Vis ...