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71.
Cristina López Moreno Pedro Cañada Rudner José Manuel Cano García José Manuel Cano Pavón 《Mikrochimica acta》2004,148(1-2):93-98
A sequential injection analysis method is developed for the determination of the total polyphenol index in wines. The determination is based on the Folin-Ciocalteu reaction, which is monitored spectrophotometrically. Interactions between experimental variables and their optimal levels were investigated using factorial designs. The proposed system is fully computerised and is able to monitor polyphenol index in real samples of white, sweet and red wines. The calibration graph is linear from 5 to 200mg·L–1 using Tannic acid as standard, with a detection limit of 3.2mg·L–1. Interferences are studied. For validation purposes the proposed methodology was applied to the determination of the total polyphenol index in different types of wines and compared with earlier alternatives in order to assess their performance. 相似文献
72.
We present extensive molecular dynamics simulations of the motion of a single linear rigid molecule in a two-dimensional random array of fixed overlapping disklike obstacles. The diffusion constants for the center of mass translation, D(CM), and for rotation, D(R), are calculated for a wide range of the molecular length, L, and the density of obstacles, rho. The obtained results follow a master curve Drho(micro) approximately (L(2)rho)(-nu) with an exponent micro=-3/4 and 1/4 for D(R) and D(CM), respectively, that can be deduced from simple scaling and kinematic arguments. The nontrivial positive exponent nu shows an abrupt crossover at L(2)rho=zeta(1). For D(CM) we find a second crossover at L(2)rho=zeta(2). The values of zeta(1) and zeta(2) correspond to the average minor and major axis of the elliptic holes that characterize the random configuration of the obstacles. A violation of the Stokes-Einstein-Debye relation is observed for L(2)rho>zeta(1), in analogy with the phenomenon of enhanced translational diffusion observed in supercooled liquids close to the glass transition temperature. 相似文献
73.
A new approach for target quantitative analysis for comprehensive two-dimensional gas chromatography (GC × GC), interval Multi-way Partial Least Square (iNPLS) is presented and evaluated in this paper. In iNPLS, the two-dimensional chromatogram is split in small sections; each of these pieces is treated as an independent new chromatogram. Separated conventional NPLS calibration models for the concentration of the target analyte are built for each of the pieces of the whole chromatogram, and the best model is selected for quantitative analysis. An algorithm for iNPLS running on MatLab platform was written, preliminarily evaluated with using solutions of model compounds with different chemical properties and subsequently applied to quantify some allergens in perfume samples. The results were found to be adequate, and good precision and accuracy was obtained even for poorly resolved peaks. 相似文献
74.
75.
Lago JH Carvalho LA Ferreira MJ Romoff P Zanin JL Soares MG Fávero OA 《Natural product communications》2011,6(2):243-245
The essential oils from leaves and stem barks of Drimys brasiliensis Miers (Winteraceae), collected in July and December 2008, were analyzed by GC/FID and GC/MS. The stem bark oils were composed mainly of monoterpenes (July, 45 +/- 3%; December, 92 +/- 4%), while the oils from leaves showed the predominance of sesquiterpenes (July, 47 +/- 1%; December, 55 +/- 1%). The variation in the relative amount of constituents could be associated, at least in part, to several microclimatic parameters such as precipitation, temperature and/or phenological state, which were different for each collection of D. brasiliensis. 相似文献
76.
L. Desdin O. Dominguez J. Moreno L. Alfonso M. Rodriguez 《Journal of Radioanalytical and Nuclear Chemistry》1995,199(4):305-308
Determination of boric acid in high nickel content solutions during nickel cathode production was made by measuring the transmission loss of thermal neutrons. According to industrial requirements, adequate accuracy and reproducibility were obtained. 相似文献
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79.
Zagdoun A Casano G Ouari O Lapadula G Rossini AJ Lelli M Baffert M Gajan D Veyre L Maas WE Rosay M Weber RT Thieuleux C Coperet C Lesage A Tordo P Emsley L 《Journal of the American Chemical Society》2012,134(4):2284-2291
A new nitroxide-based biradical having a long electron spin-lattice relaxation time (T(1e)) has been developed as an exogenous polarization source for DNP solid-state NMR experiments. The performance of this new biradical is demonstrated on hybrid silica-based mesostructured materials impregnated with 1,1,2,2-tetrachloroethane radical containing solutions, as well as in frozen bulk solutions, yielding DNP enhancement factors (ε) of over 100 at a magnetic field of 9.4 T and sample temperatures of ~100 K. The effects of radical concentration on the DNP enhancement factors and on the overall sensitivity enhancements (Σ(?)) are reported. The relatively high DNP efficiency of the biradical is attributed to an increased T(1e), which enables more effective saturation of the electron resonance. This new biradical is shown to outperform the polarizing agents used so far in DNP surface-enhanced NMR spectroscopy of materials, yielding a 113-fold increase in overall sensitivity for silicon-29 CPMAS spectra as compared to conventional NMR experiments at room temperature. This results in a reduction in experimental times by a factor >12,700, making the acquisition of (13)C and (15)N one- and two-dimensional NMR spectra at natural isotopic abundance rapid (hours). It has been used here to monitor a series of chemical reactions carried out on the surface functionalities of a hybrid organic-silica material. 相似文献
80.
Dr. Safaa M. Kishk Dr. Kirsty J. McLean Dr. Sakshi Sood Darren Smith Jack W.D. Evans Prof. Mohamed A. Helal Prof. Mohamed S. Gomaa Prof. Ismail Salama Prof. Samia M. Mostafa Dr. Luiz Pedro S. de Carvalho Colin W. Levy Prof. Andrew W. Munro Dr. Claire Simons 《ChemistryOpen》2019,8(7):995-1011
The emergence of untreatable drug-resistant strains of Mycobacterium tuberculosis is a major public health problem worldwide, and the identification of new efficient treatments is urgently needed. Mycobacterium tuberculosis cytochrome P450 CYP121A1 is a promising drug target for the treatment of tuberculosis owing to its essential role in mycobacterial growth. Using a rational approach, which includes molecular modelling studies, three series of azole pyrazole derivatives were designed through two synthetic pathways. The synthesized compounds were biologically evaluated for their inhibitory activity towards M. tuberculosis and their protein binding affinity (KD). Series 3 biarylpyrazole imidazole derivatives were the most effective with the isobutyl ( 10 f ) and tert-butyl ( 10 g ) compounds displaying optimal activity (MIC 1.562 μg/mL, KD 0.22 μM ( 10 f ) and 4.81 μM ( 10 g )). The spectroscopic data showed that all the synthesised compounds produced a type II red shift of the heme Soret band indicating either direct binding to heme iron or (where less extensive Soret shifts are observed) putative indirect binding via an interstitial water molecule. Evaluation of biological and physicochemical properties identified the following as requirements for activity: LogP >4, H-bond acceptors/H-bond donors 4/0, number of rotatable bonds 5–6, molecular volume >340 Å3, topological polar surface area <40 Å2. 相似文献