Multivariate resolution of rank-deficient near-infrared spectroscopy data from the reaction of curing epoxy resins using the rank augmentation strategy and multivariate curve resolution alternating least squares approach

Garrido, Mariano; Lázaro, Iolanda; Larrechi, M. Soledad; Rius, F. Xavier

doi:10.1016/j.aca.2003.10.088

Cited by 58 publications

(55 citation statements)

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“…in the reaction and the corresponding spectra [33]. Interestingly, Garrido et al developed a model of the curing reaction between phenyl glycidyl ether (PGE) and aniline as the curing agent, the process was studied isothermally and monitored in situ by near-infrared spectroscopy (NIR) [34]. Resonance (NMR), Circular Dichroism (CD) and Raman [36].…”

Section: A C C E P T E D Accepted Manuscriptmentioning

confidence: 99%

Evaluation of photo-induced crosslinking of thymine polymers using FT-IR spectroscopy and chemometric analysis

Bortolato

Thomas

Mcdonough

et al. 2012

Polymer

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Please cite this article as: Bortolato SA, Thomas KE, McDonough K, Gurney RW, Martino DM, Evaluation of photo-induced crosslinking of thymine polymers using FT-IR spectroscopy and chemometric analysis, Polymer (2012), doi: 10.1016/j.polymer.2012.09.007. This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. M A N U S C R I P T A C C E P T E D ACCEPTED MANUSCRIPT 2 ABSTRACTThe photo-induced immobilization of 4-vinylbenzyl thymine (VBT) and 4-vinylbenzyl triethyl ammonium chloride (VBA) copolymers has been investigated with the aid of grazing-angle specular-reflectance FT-IR spectroscopy. As irradiation time increases, changes in the structure of pendant thymine groups in the copolymer due to the crosslinking process result in shifts of the copolymer network's vibrational frequencies, as well as changes in numerous IR band intensities.In this work, chemometric methods have been applied to the FTIR data obtained while

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Section: A C C E P T E D Accepted Manuscriptmentioning

confidence: 99%

Evaluation of photo-induced crosslinking of thymine polymers using FT-IR spectroscopy and chemometric analysis

Bortolato

Thomas

Mcdonough

et al. 2012

Polymer

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“…The initial estimate for the ALS algorithm was constructed using SIMPLISMA [28] as mentioned elsewhere [29].…”

Section: Mcr-als Optimizationmentioning

confidence: 99%

Near infrared spectroscopy and multivariate curve resolution‐alternating least squares incorporating ¹³C‐NMR information for monitoring epoxy resins reactions

Garrido

Larrechi

Rius

2007

Journal of Chemometrics

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This paper describes how data from two instrumental techniques-near infrared spectroscopy (NIR) and 13 C nuclear magnetic resonance ( 13 C-NMR)-are combined by means of multivariate curve resolution-alternating least squares (MCR-ALS) to obtain concentration and spectral profiles for the reaction between phenylglycidylether and aniline. The reaction, in stoichiometric proportions, was monitored by both spectroscopic techniques at 95-C. The concentration values obtained by 13 C-NMR were used as an equality constraint during the multivariate curve resolution of the near infrared data. The results obtained were recovered without ambiguities: that is to say, there was a unique solution. The goodness of the results was tested by comparing the recovered concentration profiles with the values obtained by high performance liquid chromatography (HPLC) as a reference technique. The statistical tests showed that there were no significant differences between the results of both methods (a ¼ 5%). Also, the recovered spectra were compared with the experimentally recorded spectra for the reagents (i.e. phenylglycidylether and aniline) and the final product and the correlation coefficients were, in all cases, higher than 0.998.

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“…The issue of the quantitative analysis of a mixture, when the components do not interact chemically, can be approached, in a rigorous and general manner, with the help of matrix computation [Ewing et al, 1953;Garrido et al, 2004Garrido et al, , 2008Lozano et al, 2009;Lykkesfeld, 2001;Oka et al, 1991;Ruckenbusch et al, 2006;Sánchez & Kowalski, 1986;Szabadai, 2005]. In the case of a mixture with M component, the quantitative determination of the components, one has to measure the absorbance at  distinct values of wavelength ( > M).…”

Section: Simultaneous Assay Of Nonreacting Compunds In a Mixturementioning

confidence: 99%

“…There are a great variety of processing the analytical spectroscopy data, especially useful in multicomponent systems [Ewing et al, 1953;Garrido et al, 2004;Lykkesfeld, 2001;Oka et al, 1991;Sánchez & Kowalski, 1986]. These methods essentially are based on different strategies of mathematical strategies including specific formalism of mathematical statistics and of matrix algebra [Garrido et al, 2004;Szabadai, 2005].…”

Section: Introductionmentioning

confidence: 99%

“…These methods essentially are based on different strategies of mathematical strategies including specific formalism of mathematical statistics and of matrix algebra [Garrido et al, 2004;Szabadai, 2005]. The matrix-based methods reffer to quantitative analysis [Bosch-Reigh et al, 1991;Garrido et al, 2008;Li et al, 2011;Lozano et al, 2009;Ruckenbusch et al, 2006;Szabadai, 2005], to determination of the number of independent chemical equilibria in multicomponent systems [Szabadai, 2005] and for correction the action of various perturbing factors such as stray light or backgroud absorption [Burnius, 1959;Fox & Mueller, 1950;Melnick, 1952;Morton & Stubbs, 1946, 1947, 1948Owen, 1995;Page & Berkovitz, 1943;Szabadai, 2005].…”

Section: Introductionmentioning

confidence: 99%

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Multivariate Data Processing in Spectrophotometric Analysis of Complex Chemical Systems

Szabadai¹,

Vlaia²,

Ţăranu³

et al. 2012

Macro to Nano Spectroscopy

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Multivariate resolution of rank-deficient near-infrared spectroscopy data from the reaction of curing epoxy resins using the rank augmentation strategy and multivariate curve resolution alternating least squares approach

Cited by 58 publications

References 20 publications

Evaluation of photo-induced crosslinking of thymine polymers using FT-IR spectroscopy and chemometric analysis

Evaluation of photo-induced crosslinking of thymine polymers using FT-IR spectroscopy and chemometric analysis

Near infrared spectroscopy and multivariate curve resolution‐alternating least squares incorporating ¹³C‐NMR information for monitoring epoxy resins reactions

Multivariate Data Processing in Spectrophotometric Analysis of Complex Chemical Systems

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Multivariate resolution of rank-deficient near-infrared spectroscopy data from the reaction of curing epoxy resins using the rank augmentation strategy and multivariate curve resolution alternating least squares approach

Cited by 58 publications

References 20 publications

Evaluation of photo-induced crosslinking of thymine polymers using FT-IR spectroscopy and chemometric analysis

Evaluation of photo-induced crosslinking of thymine polymers using FT-IR spectroscopy and chemometric analysis

Near infrared spectroscopy and multivariate curve resolution‐alternating least squares incorporating 13C‐NMR information for monitoring epoxy resins reactions

Multivariate Data Processing in Spectrophotometric Analysis of Complex Chemical Systems

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Product

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Near infrared spectroscopy and multivariate curve resolution‐alternating least squares incorporating ¹³C‐NMR information for monitoring epoxy resins reactions