Search results for "partial least squares"

Direct determination of polymerised triacylglycerides in deep-frying vegetable oil by near infrared spectroscopy using Partial Least Squares regressi…

2012

Abstract A green method for the determination of polymerised triacylglyceride (PTG) in deep-frying vegetable oils of different botanic origin has been developed employing near infrared (NIR) spectroscopy and Partial Least Squares (PLS) regression. Four different types of oil were heated during several hours, with and without the addition of foodstuff. NIR transmission spectra were obtained directly from sample aliquots stored in glass vials, thus avoiding the consumption of solvents and minimising waste generation. Variables employed for building the PLS models were selected applying interval PLS (iPLS) as well as Uninformative Variable Elimination-PLS (UVE-PLS). A global PLS model using sp…

2020

Background Small sample sizes combined with multiple correlated endpoints pose a major challenge in the statistical analysis of preclinical neurotrauma studies. The standard approach of applying univariate tests on individual response variables has the advantage of simplicity of interpretation, but it fails to account for the covariance/correlation in the data. In contrast, multivariate statistical techniques might more adequately capture the multi-dimensional pathophysiological pattern of neurotrauma and therefore provide increased sensitivity to detect treatment effects. Results We systematically evaluated the performance of univariate ANOVA, Welch’s ANOVA and linear mixed effects models …

Individual Performance in Turbulent Environments: The Role of Organizational Learning Capability and Employee Flexibility

2015

Organizational learning capability (OLC) and employee flexibility help firms navigate the challenges faced by organizations operating in turbulent environments. OLC includes dimensions such as experimentation, risk taking, openness, dialogue, and participative decision making. Employee flexibility is considered a crucial tool for strategic human resource management in tackling environmental turbulence. Accordingly, we pose the following research question: how, and to what extent, is individual performance enhanced by OLC and employee flexibility in turbulent environments? The major impact that environmental turbulence has on change and flexibility requirements suggests that employee flexibi…

Analysing the Nigerian Teacher’s Readiness for Technology Integration

2019

Partial least squares attenuated total reflectance IR spectroscopy versus chromatography: the greener method

2012

Method election is a complex task that must be done carefully in order to ensure the capability of analytical methodologies to provide appropriate data for problem solving. This is a real challenge in all fields, but especially with bioanalysis, which in many cases involves the need to do a large number of determinations in complex

Transition paths between phases IV, III and II of ammonium nitrate predicted from X-ray powder diffractometer and differential scanning calorimeter d…

1994

Abstract Ammonium nitrate solid phase transition paths between phases IV, III and II were explained and predicted on the basis of X-ray powder diffraction (XRD) and differential scanning calorimetry (DSC) data by applying partial least-squares regression (PLS) and principal component analysis (PCA). The samples were clustered according to their different transition paths with the PLS and PCA models, and the transition paths were predicted with PLS component clusters. The best PLS clusters were formed by a few first components. Prediction of the transition path with the PLS clusters made a semiquantitative prediction of the transition energy possible. In PCA, principal components 6 and 11, w…

Determination of sugars in depilatory formulations: a green analytical method employing infrared detection and partial least squares regression.

2011

A green analytical method was developed for the analysis of sugar-based depilatories. Three independent partial least squares (PLS) regression models were built for the direct determination of glucose, fructose and maltose without any sample pretreatment based on their attenuated total reflectance - Fourier transform infrared (ATR-FTIR) spectra. The models showed adequate prediction capabilities with root-mean-square-errors of prediction ranging from 7.04 to 12.55 mg sugar g(-1) sample. As a reference procedure, gradient liquid chromatography with on-line infrared detection, employing background correction based on cubic smoothing splines, was used. The analysis revealed changes in the suga…

Prediction of ionic liquid's heat capacity by means of their in silico principal properties

2016

The in silico principal properties (PPs) of ionic liquids (ILs), derived by means of the VolSurf+ approach, were used to develop a Partial Least Squares (PLS) model able to find a quantitative correlation among IL descriptors (accounting for both cationic and anionic structural features) and heat capacity values, providing affordable predictions validated by experimental Cp measurements for an external set of ILs. In silico predictions allowed the selection of a limited number of structurally different ILs with similar Cp values, providing the possibility to select an optimal IL according to efficiency, as well as to environmental and economic sustainability. The present general procedure, …

Comparison of two partial least squares infrared spectrometric methods for the quality control of pediculosis lotions.

2006

Two vibrational spectroscopy procedures have been developed and compared for the direct and simultaneous determination of piperonyl butoxide and tetramethrin, the active ingredients of alcoholic capillary lotions, for hair pediculosis diseases. Nine lotions, purchased from the Spanish market, were analyzed using both, attenuated total reflectance (ATR) and transmission FT-IR measurements, and based on the use of partial least squares (PLS) multivariate calibration. A reduced set of 15 matched standards (11 for calibration and 4 for validation) was employed using both measurement modes. The spectral wave number ranges between 1757 and 1712 cm(-1) was selected to determine tetramethrin by bot…

Fast and direct analysis of oxidation levels of oil-in-water emulsions using ATR-FTIR.

2019

International audience; Oxidation of omega-3 fatty acids is a major limitation on its enrichment in food and beverages. An efficient and simple method to monitor lipid oxidation in complex systems is essential to limit lipid oxidation during formulation and processing. Fish oil-in-water emulsions (20% v/v) were exposed to iron or free radical initiated oxidation. Conjugated dienes (CDs) were rapidly measured using a previously developed fat extraction method. Fourier transform infrared (FTIR) spectroscopy has been used to directly record chemical changes occurring during oxidation. Variations were noticed in different spectral regions despite the presence of broad water bands near 3400 and …