Chemometrics

Ramos, Lourdes; Beebe, Kenneth R.; Carey, William B.; Sanchez, Eugenio; Erickson, Brice C.; Wilson, Bruce E.; Wangen, L.E.; Kowalski, Bruce R.

doi:10.1021/ac00296a020

Cited by 87 publications

(30 citation statements)

References 51 publications

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“…This is why the chemometrics field was developed to provide multivariate data analysis methods as well as reliable tools to achieve qualitative and quantitative analysis. Chemometrics is defined as the development and application of mathematical and statistical techniques to facilitate chemical data analysis [49]- [51].…”

Section: Chemical Bonds Like C-h N-h and O-h Absorb Lightmentioning

confidence: 99%

Characterization of PLA-talc films using NIR chemical imaging and Multivariate Image Analysis techniques

2018

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Maîtrise en génie chimiqueToutefois, puisque la structure de ces films est plus complexe, le contrôle de qualité de ces derniers est plus difficile. Dans l'industrie, des méthodes hors-ligne sont très souvent utilisées pour effectuer le contrôle de qualité des films produits. Le contrôle est nécessaire puisque la variabilité de la matière première ainsi que le changement des conditions opératoires amènent des modifications qui changent considérablement les propriétés du film. Par conséquent, une inspection en temps réel ainsi qu'un contrôle des films de polymère est nécessaire sur la ligne de production afin d'obtenir un contrôle de qualité s'approchant de l'analyse en temps réel.Un système d'imagerie proche infrarouge (NIR) rapide et non-destructif est proposé pour caractériser les films biodégradables d'acide polylactique contenant du talc produits par extrusion-soufflage et utilisés pour l'emballage. Le but ultime est d'utiliser le système pour faire un contrôle de qualité sur la ligne d'extrusion ainsi qu'après le post-traitement thermique, soit le recuit. Un ensemble d'échantillon de film de PLA contenant différentes concentrations en talc ont été fabriqués. Ces derniers ont ensuite été soumis à différentes conditions de recuit. Des images NIR ont été collectées avant la caractérisation des propriétés physiques et mécaniques ainsi que l'étanchéité aux gaz. Des techniques d'imagerie multivariées ont été appliquées aux images hyperspectrales. Celles-ci ont montré que la quantité de talc peut être déterminée et que l'information du spectre NIR permet de prédire les propriétés du film. Dans tous les cas, la méthode proposée permet de déterminer les variations dans les propriétés du film avec une bonne précision. iv AbstractFood packaging plays a great role in the food industry to maintain food products quality as long as possible. Polymer films are widely used in food packaging and also attract attention because of their outstanding advantages. Since petroleum-based polymers are known to cause environmental concerns, biodegradable polymers like PLA were studied more intensively in recent years due to their environmentally friendly properties. The application of reinforced films exceeds simple ones in achieving specific functions and enhancing their properties such as barrier properties. Since the films structures are more complex, quality control is more challenging. In industry, off-line methods are vastly used for quality control of the produced films while variability in raw materials and processing conditions substantially change the film specifications. Consequently, real-time inspection and monitoring of polymer films is needed on the production line to achieve a real-time quality control of the films.A fast and non-invasive near-infrared (NIR) imaging system is proposed to characterize biodegradable polylactic acid (PLA) films containing talc, and produced by extrusion film-blowing for packaging applications. The ultimate goal is to use the system for quality control on the extrusion line, and after a po...

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Section: Chemical Bonds Like C-h N-h and O-h Absorb Lightmentioning

confidence: 99%

Characterization of PLA-talc films using NIR chemical imaging and Multivariate Image Analysis techniques

2018

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“…In the following, six regression methods from the fields of chemometrics (Kowalski, 1980;Frank and Kowalski, 1982;Ramos et al, 1986;Brown et al, 1992;Brown et al, 1996;Geladi, 2003;Massart et al, 2003;Roggo et al, 2007) and machine learning (Evgeniou et al, 2000;Smola and Scholkopf, 2004) are categorized according to the objective functions utilized.…”

Section: Regression Algorithmsmentioning

confidence: 99%

Robust multicomponent IR-to-concentration model regression

Griffin

Grover

Kawajiri

et al. 2014

Chemical Engineering Science

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“…Observed fluorescence spectra of DEAEB in ethane are mixtures of severely overlapping LE and nCT fluorescence bands. A quantitative separation of the spectral mixtures is accomplished by a combination of chemometric methods principal component analysis -self modeling spectral resolution [44][45][46] and non-linear least-squares spectral resolution [47]. Detailed descriptions concerning the application of these methods to the nCT state emission have been given elsewhere [47].…”

Section: Reduced Densitymentioning

confidence: 99%

Solute and Solvent Dependencies of Intermolecular Interactions in Different Density Regions in Supercritical Fluids. A Generalization of the Three‐Density‐Region Solvation Mechanism

Sun

Bunker

1995

Ber Bunsenges Phys Chem

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Pyrene, 6‐propionyl‐2‐(N,N‐dimethylamino)naphthalene (PRODAN) and ethyl p‐(N,N‐diethylamino)benzoate (DEAEB) are used as fluorescent probes to study solute‐solvent interactions in supercritical fluoroform, carbon dioxide, and ethane as functions of density and temperature. The Py values, solvatochromic shifts of fluorescence spectra, and dual fluorescence from the locally excited singlet state and twisted intramolecular charge transfer state are strongly fluid density dependent. While the intensities of solvent effects are different for different probes and different fluids, the density dependencies of spectroscopic responses of the probes follow a characteristic pattern. The results are in strong support of the three‐density‐region solvation mechanism.

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Chemometrics

Cited by 87 publications

References 51 publications

Characterization of PLA-talc films using NIR chemical imaging and Multivariate Image Analysis techniques

Characterization of PLA-talc films using NIR chemical imaging and Multivariate Image Analysis techniques

Robust multicomponent IR-to-concentration model regression

Solute and Solvent Dependencies of Intermolecular Interactions in Different Density Regions in Supercritical Fluids. A Generalization of the Three‐Density‐Region Solvation Mechanism

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