Search results for "IR spectra"
showing 10 items of 21 documents
Burned bones forensic investigations employing near infrared spectroscopy
2017
The use of near infrared (NIR) spectroscopy was evaluated, by using chemometric tools, for the study of the environmental impact on burned bones. Spectra of internal and external parts of burned bones, together with sediment samples, were treated by Principal Component Analysis and cluster classification as exploratory techniques to select burned bone samples, less affected by environmental processes, to properly carry out forensic studies. Partial Least Square Discriminant Analysis was used to build a model to classify bone samples based on their burning conditions, providing an efficient and accurate method to discern calcined and carbonized bone. Additionally, Partial Least Square regres…
Waveguide-QED-based measurement of a reservoir spectral density
2015
The spectral density (SD) function has a central role in the study of open quantum systems (OQSs). We discover a method allowing for a "static" measurement of the SD - i.e., it requires neither the OQS to be initially excited nor its time evolution tracked in time - which is not limited to the weak-coupling regime. This is achieved through one-dimensional photon scattering for a zero-temperature reservoir coupled to the OQS via the rotating wave approximation. We find that the SD profile is a universal simple function of the photon's reflectance and transmittance. As such, it can be straightforwardly inferred from photon's reflection and transmission spectra.
Determination of fatty acids and lipid classes in salmon oil by near infrared spectroscopy
2017
International audience; Near-infrared (NIR) spectroscopy was evaluated as a rapid method for the determination of oleic, palmitic, linoleic and linolenic acids as well as omega-3, omega-6, and to predict polyunsaturated, monounsaturated and saturated fatty acids, together with triacylglycerides, diglycerides, free fatty acids and ergosterol in salmon oil. To do it, Partial Least Squares (PLS) regression models were applied to correlate NIR spectra with aforementioned fatty acids and lipid classes. Results obtained were validated in front of reference procedures based on high performance thin layer and gas chromatography. PLS-NIR has a good predictive capability with relative root mean squar…
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…
Non-destructive analytical methods to study the conservation state of Apadana Hall of Persepolis.
2015
Atmospheric and biological agents are the main enemies of the building material conservation. In this work an innovative methodological approach, based on Near Infrared Spectroscopy (NIR) and X-Ray Fluorescence Spectroscopy (XRF), has been employed to evaluate the conservation state of Persepolis limestone samples collected both, under a protective shelter and outside the shelter, at Apadana Audience Hall area in Persepolis. The use of NIR spectra permitted to discriminate, by using Principal Component Analysis (PCA), the differences between samples collected inside and outside the protective shelter and we have been able to identify a major degradation state of the out shelter stone sample…
Structure and properties of N-methyl-N-(4-pyridyl)-nitramine and 1,4-dihydro-1-methyl-4-nitriminopyridine
2002
Abstract The molecular structure and spectral properties of N -methyl- N -(4-pyridyl)-nitramine ( 1 ) and 1,4-dihydro-1-methyl-4-nitriminopyridine ( 3 ) were investigated by the X-ray diffraction, FTIR, nuclear magnetic resonance (NMR) methods and DFT theoretical calculations. N -methyl- N -(4-pyridyl)-nitramine ( 1 ) crystallises in the orthorhombic Pbca space group. It is composed of two planar fragments; nitramino (N 2 O 2 ) group and the pirydyl ring. These two groups are twisted at about 70° with respect to each other, along the Ar–N bond. On the contrary, in compound 3 , they are coplanar to each other. Twist of the nitramino group in 1 with respect to the pirydyl ring leads to a sign…
Reaction products and pathways in the selective oxidation of C-2-C-4 alkanes on MoVTeNb mixed oxide catalysts
2010
[EN] The catalytic properties of MoVTeNbO catalysts during the selective oxidation of short chain alkanes and olefins (C-2-C-4) have been comparatively studied The main reaction products have been ethylene from ethane acrylic acid from propane maim anhydride from n-butane and methacrolein from isobutane FTIR studies of the adsorption of the main reaction products i e olefins and aldehydes over MoVTeNbO catalyst has been carried out Accordingly the reaction pathway is explained on the basis of the characteristics of the alkane fed the stability and reactivity of both the intermediates and the reaction products and the nature of the catalytic sites involved in each reaction (C) 2010 Elsevier …
Structural and Molecular Characterization of meso-Substituted Zinc Porphyrins: A DFT Supported Study
2011
Structural parameters of a range of over 100 meso-substituted zinc porphyrins were reviewed and compared to show how far the nature of the functional group may affect the interatomic distances and bond angles within the porphyrin core. It was proved that even despite evident deformations of the molecular structure, involving twisting of the porphyrin's central plane, the coupled π-bonding system remains flexible and stable. DFT calculations were applied to a number of selected porphyrins representative for the reviewed compounds to emphasize the relevance of theoretical methods in structural investigations of complex macrocyclic molecular systems. Experimental and DFT-simulated IR spectral …
La Méditerranée comme mer carnivore. Sidérer pour penser l’accueil dans Como si nunca hubieran sido de Javier Gallego «Crudo» et Juan Gallego
2021
International audience; La Méditerranée, véritable cimetière migratoire, est devenue la frontière la plus dangereuse au monde pour les migrants irréguliers. Porter un regard sur ceux qui passent oblige incontestablement à questionner les politiques d’accueils. Nous proposons d’interroger un objet hybride qui se situe entre la bande dessinée et la poésie : Como si nunca hubieran sido (Madrid : Reservoir Books, 2018) de Javier Gallego « Crudo » et Juan Gallego. Un ouvrage qui interroge le projet européen face aux enjeux des migrations politiques, économiques, climatiques. Nous analyserons les formes de sidération qui permettent de penser les vies qui comptent et celles que l’on ne compte que …
The synthesis, structure and properties of N-acetylated derivatives of ethyl 3-amino-1H-pyrazole-4-carboxylate.
2007
Ethyl 3-amino-1H-pyrazole-4-carboxylate (1) was yielded through total synthesis and reacted with acetic anhydride to give the acetylated products 2-6. Compounds 1-6 were studied with HPLC, X-ray, FT-IR, (1)H-NMR, (13)C-NMR and MS. Acetylation was carried out in solvents of various polarity, namely; chloroform; dioxane; DMF; acetic anhydride, at room temperature and at boiling points; and in the presence and absence of DMAP. The acetylated products are mainly nitrogen atoms in the ring. The position of the ring proton in the solution was based on NOESY; multinuclear HMBC, HSQC spectra and calculations. For equivalent amounts (1-1.5 mol) of acetic anhydride at room temperature two products of…