Search results for "partial least square"
showing 10 items of 152 documents
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, …
Modeling the chiral resolution ability of highly sulfated β-cyclodextrin for basic compounds in electrokinetic chromatography
2013
Abstract Despite the fact that extensive research in the field of enantioseparations by capillary electrophoresis has been carried out, it is difficult to predict whether a concrete chiral selector would be useful for the separation of a racemic compound. Hence, several experimental effort is necessary to test the abilities of individual chiral selectors, usually by trial and error procedures. Thus, the enantioseparation of a new racemate becomes a time- and money-consuming task. In this work, the ability of highly sulfated β-cyclodextrin (HS-β-CD) as chiral selector in electrokinetic chromatography (EKC) is modeled for the first time, using exclusively directly-available structural data of…
Determination of the energetic value of fruit and milk-based beverages through partial-least-squares attenuated total reflectance-Fourier transform i…
2005
Abstract The estimation of important nutritional parameters, such as carbohydrates content and energetic value (calories) in commercially available fruit juice and flavour milk shakes has been made by attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR) using a partial-least-square (PLS) calibration approach. A highly heterogeneous population of 65 samples obtained from the Spanish market, covering fruit juices, flavour milk shakes and milk-added fruit juices was used. The spectral range and the size of the calibration set for building the PLS model have been evaluated. Considering a calibration set comprised of 27 samples, selected via hierarchical cluster analys…
Estuarine sediment quality assessment by Fourier-transform infrared spectroscopy
2010
Partial least squares Fourier-transform infrared (PLS-FTIR) models were developed for the quality assessment of estuarine sediments through the evaluation of several physico-chemical parameters. Models were based on the chemometric treatment of attenuated total reflection (ATR) spectra directly obtained from samples previously lyophilized and sieved through a lower than 63 μm grid. Spectra were scanned from 3997 to 523 cm-1, averaging 36 scans per spectrum with a nominal resolution of 8 cm-1. Models were built using reference data obtained for sediment samples collected from Ria de Arousa estuary. Hierarchical cluster classification of sediment ATR spectra was employed for the establishment…
Comparative modelling study on enantioresolution of structurally unrelated compounds with amylose-based chiral stationary phases in reversed phase li…
2020
[EN] Polysaccharide-based chiral stationary phases (CSPs) are the most used chiral selectors in HPLC. These CSPs can be used in normal, polar organic and aqueous-organic mobile phases. However, normal and polar organic mobile phases are not adequate for chiral separation of polar compounds, for the analysis of aqueous samples and for MS detection. In these situations, reversed phase conditions, without the usual non-volatile additives incompatible with MS detection, are preferable. Moreover, in most of the reported chiral chromatographic methods, retention is too large for routine work. In this paper, the chiral separation of 53 structurally unrelated compounds is studied using three commer…
Value, supplier dependence and long‐term orientation
2011
PurposeIn organizational markets, many companies tend to reduce the number of providers to focus on establishing relationships with few of them. The purpose of this paper is to analyze the influence of relationship value and dependence of supplier on long‐term orientation and customer loyalty in the setting of relationships between travel agencies and their main providers.Design/methodology/approachA partial least square regression is performed to test a proposed model that links several relational variables with outcomes in terms of customer loyalty.FindingsResults provide support for the positive indirect influence of relationship value on long‐term orientation, while customer dependence …
Unlocking behaviors of long-term service consumers : the role of action inertia
2017
Purpose The purpose of this paper is to examine the antecedents of word-of-mouth (WOM) in long-term service settings. Specifically, the authors examine the moderating role of action inertia in the relationships between satisfaction and repatronage intention, satisfaction and WOM, and repatronage intention and WOM. Design/methodology/approach The proposed model was empirically tested using survey data from 1,385 telecommunications service subscribers. The data were analyzed using partial least squares path modeling. Findings Results suggest that a positive link between repatronage intention and WOM, hereto a neglected relationship in the marketing literature, in contrast to previous literat…
A spectroscopic method for determining lignin content of softwood and hardwood kraft pulps
1998
Abstract A rapid method for determining the kappa number of unbleached and oxygen-delignified kraft pulps in the range 3–35 is presented. This novel method was based on the multivariate analysis of VIS spectral data on pulp samples. The calculated models and the test results indicated that partial least squares (PLS) and principal component regression (PCR) models yielded similar results, PLS being slightly more accurate. It was also found that for practical purposes a separate model for each wood feedstock and delignification process is needed.
FTIR Monitoring of Chemical Changes in Softwood During Heating
2000
Abstract A multivariate chemometric method for monitoring the mass loss of Scots pine (Pinus sylvestris) and Norway spruce (Picea abies) by IR spectroscopic determination of chemical changes occurring during the heat treatment (160 - 260 °C, 2 - 8 h) of these wood materials was developed. The method was based on the handling of FTIR data on treated and untreated wood powder samples by the partial least squares (PLS) method. In addition, unknown samples (treated and untreated pine and spruce) were classified into separate groups by the principal component analysis (PCA) method. The chemical changes occurring in the wood samples during heating were also briefly discussed.
Optimization criteria in sample selection step of local regression for quantitative analysis of large soil NIRS database
2012
International audience; Large soil spectral libraries compiling thousands of NIR (Near Infrared) reflectance spectra have been created encompassing a wide diversity and heterogeneity of spectra. Among the many chemometric approaches to the calibration of chemical and physical properties from these large libraries, local calibrations have the advantage of being able to select the most similar spectra to the spectrum of a target sample. This is particularly relevant when dealing with highly heterogeneous media such as soils, where the mineral matrix has a strong influence on spectral features. A crucial step in the implementation of local calibration procedures is the construction of local ne…