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121.
Alexandra Gaubert Yohann Clement Anne Bonhomme Benjamin Burger Delphine Jouan-Rimbaud Bouveresse Douglas Rutledge Hervé Casabianca Pierre Lanteri Claire Bordes 《Analytica chimica acta》2016
This paper presents the analysis of surfactants in complex mixtures using Raman spectroscopy combined with signal extraction (SE) methods. Surfactants are the most important component in laundry detergents. Both their identification and quantification are required for quality control and regulation purposes. Several synthetic mixtures of four surfactants contained in an Ecolabel laundry detergent were prepared and analyzed by Raman spectroscopy. SE methods, Independent Component Analysis and Multivariate Curve Resolution, were then applied to spectral data for surfactant identification and quantification. The influence of several pre-processing treatments (normalization, baseline correction, scatter correction and smoothing) on SE performances were evaluated by experimental design. By using optimal pre-processing strategy, SE methods allowed satisfactorily both identifying and quantifying the four surfactants. When applied to the pre-processed Raman spectrum of the Ecolabel laundry detergent sample, SE models remained robust enough to predict the surfactant concentrations with sufficient precision for deformulation purpose. Comparatively, a supervised modeling technique (PLS regression) was very efficient to quantify the four surfactants in synthetic mixtures but appeared less effective than SE methods when applied to the Raman spectrum of the detergent sample. PLS seemed too sensitive to the other components contained in the laundry detergent while SE methods were more robust. The results obtained demonstrated the interest of SE methods in the context of deformulation. 相似文献
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123.
Yury Yu. Rusakov Irina L. Rusakova Leonid B. Krivdin 《Magnetic resonance in chemistry : MRC》2014,52(5):214-221
Four‐component relativistic calculations of 77Se–13C spin–spin coupling constants have been performed in the series of selenium heterocycles and their parent open‐chain selenides. It has been found that relativistic effects play an essential role in the selenium–carbon coupling mechanism and could result in a contribution of as much as 15–25% of the total values of the one‐bond selenium–carbon spin‐spin coupling constants. In the overall contribution of the relativistic effects to the total values of 1J(Se,C), the scalar relativistic corrections (negative in sign) by far dominate over the spin‐orbit ones (positive in sign), the latter being of less than 5%, as compared to the former (ca 20%). A combination of nonrelativistic second‐order polarization propagator approach (CC2) with the four‐component relativistic density functional theory scheme is recommended as a versatile tool for the calculation of 1J(Se,C). Solvent effects in the values of 1J(Se,C) calculated within the polarizable continuum model for the solvents with different dielectric constants (ε 2.2–78.4) are next to negligible decreasing negative 1J(Se,C) in absolute value by only about 1 Hz. The use of the locally dense basis set approach applied herewith for the calculation of 77Se–13C spin‐spin coupling constants is fully justified resulting in a dramatic decrease in computational cost with only 0.1–0.2‐Hz loss of accuracy. Copyright © 2014 John Wiley & Sons, Ltd. 相似文献
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Irina E. Kononova Vyatcheslav A. Moshnikov Grażyna Olchowik Alexandr S. Len’shin Kamil G. Gareev Ekaterina A. Soboleva Vladimir V. Kuznetsov Jan M. Olchowik 《Journal of Sol-Gel Science and Technology》2014,71(2):234-240
This paper discusses the preparation and properties of gas detectors based on “porous silicon–nickel ferrite” nanocomposites. Impedance spectroscopy was used to measure sensitivity to ethanol and isopropanol vapours in the presence of an alternating electric field. The results were interpreted with the help of an equivalent electrical circuit. In the analysis of the resistive–capacitive properties in the equivalent circuit a constant phase element was used. 相似文献
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127.
Mikhail N. Feofanov Boris A. Lozhkin Maksim V. Anokhin Alexey D. Averin Irina P. Beletskaya 《Mendeleev Communications》2018,28(4):429-430
Magnesium iodide-catalyzed addition of electron-rich (het)arenes to ethyl glyoxylate proceeds at room temperature with high chemoselectivity to afford ethyl 2-(het)aryl- 2-hydroxyacetates in yields up to 95%. 相似文献
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Dr. Noemi Linares Dr. Erika De Oliveira Jardim Dr. Geetu Sharma Dr. Elena Serrano Prof. Alexandra Navrotsky Prof. Dr. Javier García-Martínez 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(43):10045-10048
With the aim of understanding the thermochemistry of the introduction of mesoporosity in zeolites by using surfactants, high temperature oxide melt solution calorimetry was used to determine the change in the enthalpy of formation of USY zeolite before and after the introduction of mesoporosity. Our results confirm that this process only slightly destabilizes the zeolite by the additional surface area. However, this can be overcome by the stabilizing effect of the interactions between the surfactant and the zeolite framework. 相似文献
130.