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61.
L. Belvisi S. Brossa A. Salimbeni C. Scolastico R. Todeschini 《Journal of computer-aided molecular design》1991,5(6):571-584
Summary A structure-activity relationship study has been done on 8 compounds with the activity known as Ca2+ channel blockers. Conformational analysis was carried out using a molecular mechanics method. The 3D-QSAR approach was used and the most polar functional groups present in all the molecules were considered. Eight interatomic distances are necessary to define the relative spatial disposition of these relevant molecular fragments. The structure-activity relationship between interatomic distances and biological activity was performed using statistic and chemometric methods. In particular, with Principal Component Analysis, it was possible to reduce the number of interatomic distances: only six of the eight distances are sufficient to describe the system in a useful way. A classification method was iteratively used to select the most probable conformations linked to the biological activity and to build a model able to classify conformations according to their biological behaviour. Cluster analysis on the active selected conformations subsequently allowed the identification of two different geometrical patterns for the active compounds. Finally the validity of the model was verified by correctly predicting the activity of other molecules not used in the construction of the model but possessing known activity. 相似文献
62.
Alessandro Agneni 《Meccanica》1992,26(4):221-228
This paper deals with some aliasing effects in the time domain that can lead to unacceptable misestimations of modal parameters. When a frequency response function of a vibrating system is sampled and inverse Fourier transformed, the resulting impulse response is given by an infinite geometric series, the single term of which is the impulse response itself shifted in time. For this reason, some modal parameters, if estimated in the time domain, are biased; in particular, while the damping factor and the natural frequency are not influenced by the aliasing phenomenon, the magnitude and phase of the residue can be highly biased. Corrective terms are theoretically evaluated and their efficiency is shown in numerical simulations.
Sommario In questo articolo e' presentato un metodo per correggere gli errori che si compiono nella stima di alcuni parametri modali, quando essi vengono ricavati nel dominio del tempo. Infatti se la funzione di risposta in frequenza e' ottenuta con eccitazioni particolari—quali ad esempio lo pseudo-random, lo stepped-sine a passo costante o lo sweep in frequenza-la risposta impulsiva, ottenuta per mezzo dell'antitrasformata discreta di Fourier, risulta periodica, con periodo pari all'inverso della spaziatura tra le righe spettrali. Cio' comporta un errore nella stima dell'ampiezza e della fase del residuo, mentre nessuna conseguenza si ha sulla frequenza naturale e sul fattore di smorzamento. L'errore sulle stime risulta tanto piu' grande, quanto meno smorzata e' la risposta impulsiva all'interno dell'intervallo di osservazione.Partendo dall'inviluppo e dalla fase istantanea dei segnali complessi, ottenibili per mezzo della trasformata di Hilbert, si sono ricavati i termini correttivi sia per il modulo, che per la fase del residuo. La validita' delle correzioni e' mostrata con esempi numerici.相似文献
63.
M. Hoorfar M.A. Kurz A.W. Neumann 《Colloids and surfaces. A, Physicochemical and engineering aspects》2005,260(1-3):277-285
A quantitative criterion called “shape parameter” to evaluate the quality of surface tension measurement of Axisymmetric Drop Shape Analysis (ADSA) is presented. ADSA is a powerful technique for the measurement of interfacial tensions and contact angles of pendant drops, sessile drops, and bubbles. Despite the general success of ADSA, deficient results may be obtained for drops close to spherical shape. Therefore, the “shape parameter” was used to determine the range of drop shapes in which ADSA succeeds or fails. The “shape parameter” is a dimensionless parameter that expresses quantitatively the difference in shape between a given experimental profile and an inscribed circle. The surface tension measurements of ADSA were evaluated for both pendant drop and constrained sessile drop configurations using the shape parameter. Different shapes of the pendant drop were studied using different sizes and materials of holders. For each drop configuration, a “critical shape parameter” was defined based on the minimum value of the shape parameter that guarantees an error of less than ±0.1 mJ/m2. Furthermore, the effects of the type of liquid and constellation on the “critical shape parameter” were studied. 相似文献
64.
Discriminant Analysis is used as a part of a research, which aims at using expired air analysis for the early location of entrapped people under the ruins of collapsed buildings in an earthquake. This work focuses on the possibility of distinguishing Volatile Organic Compounds (VOCs) in the entrapment area which originate from different sources. Five categories of samples were analyzed by Thermal Desorption-Gas Chromatography-Mass Spectrometry (TD-GC-MS). Expired air samples from healthy humans (Category 1) and fasting people (Category 2) were analyzed for studying the VOCs attributed to entrapped people. Headspace air of urban waste disposal bins (Category 3), headspace air of bags with decaying human bodies (Category 4) and urban air samples (Category 5) were analyzed for studying the VOCs attributed to background sources. Discriminant Rotation, a specific type of Discriminant Analysis was applied on the VOCs concentration matrix of the five categories. Combinations of VOCs that best discriminated each category were determined. Cluster Analysis was used to validate the results of Discriminant Analysis. The advantages and limitations of the method are presented and discussed. 相似文献
65.
《Arabian Journal of Chemistry》2020,13(9):7115-7131
The impregnation of magnetite (Mt) nanoparticle (NPs) onto Musa acuminata peel (MApe), to form a novel magnetic combo (MApe-Mt) for the adsorption of anionic bromophenol blue (BPB) was studied. The SEM, EDX, BET, XRD, FTIR and TGA were used to characterize the adsorbents. The FTIR showed that the OH and CO groups were the major sites for BPB uptake onto the adsorbent materials. The average Mt crystalline size on MApe-Mt was 21.13 nm. SEM analysis revealed that Mt NPs were agglomerated on the surface of the MApe biosorbent, with an average Mt diameter of 25.97 nm. After Mt impregnation, a decrease in BET surface area (14.89 to 3.80 m2/g) and an increase in pore diameter (2.25–3.11 nm), pore volume (0.0052–0.01418 cm3/g) and pH point of zero charge (6.4–7.2) was obtained. The presence of Pb(II) ions in solution significantly decreased the uptake of BPB onto both MApe (66.1–43.8%) and MApe-Mt (80.3–59.1%), compared to other competing ions (Zn(II), Cd(II), Ni(II)) in the solution. Isotherm modeling showed that the Freundlich model best fitted the adsorption data (R2 > 0.994 and SSE < 0.0013). In addition, maximum monolayer uptake was enhanced from 6.04 to 8.12 mg/g after Mt impregnation. Kinetics were well described by the pseudo-first order and liquid film diffusion models. Thermodynamics revealed a physical, endothermic adsorption of BPB onto the adsorbents, with ΔHo values of 15.87–16.49 kJ/mol, corroborated by high desorption (over 90%) of BPB from the loaded materials. The viability of the prepared adsorbents was also revealed in its reusability for BPB uptake. 相似文献
66.
Gerhard Schomburg Alfred Deege Heike Hinrichs Eduard Hübinger Heribert Husmann 《Journal of separation science》1992,15(9):579-584
Methods of alkylation of α-, β- and γ-cyclodextrins have been optimized with regard to the parameters of reaction, degree of alkylation and yields. The analysis of the reaction mixtures and of the isolated single species has been performed by high temperature GC and HPLC. The phase systems of the preferably applied HPLC have been carefully adjusted by variation of both the stationary and mobile phases to the very different hydrophobicities of the various alkylated CD species which have been synthesized. Several partially or fully alkylated CD species were isolated from preparative scale HPLC separations in high purity. 相似文献
67.
《Journal of Coordination Chemistry》2012,65(9):985-990
The crystal of pentaqua (catena-pyridine-3,5-dicarboxylato-O,O) calcium(II) contain zigzag molecular chains composed of Ca ions linked by two bridging oxygen atoms, each donated by one carboxylate group [Ca-O1 2.353(2) Å, Ca-O3III 2.334(1) Å]. The Ca ions, the ligand molecules and one water oxygen atom coordinated by each metal ion [Ca-O5 2.410(2) Å] are coplanar. The coordination of the Ca ion is completed by four other water oxygen atoms situated above and below the plane of the chain [Ca-O6 2.475(1) Å, Ca-O7 2.371(2) Å]. The coordination number of the calcium(II) ion is seven. The water molecules act as donors in a system of hydrogen bonds. 相似文献
68.
A fast procedure has been developed for the direct determination of paint solvents. The method is based on the injection of small volumes of untreated solvent mixtures into a heated Pyrex glass reactor in which the sample is volatilized and introduced by means of a flow of nitrogen into an IR multiple pass gas cell and the spectrum in the mid-IR region is registered as a function of time. Data found for samples are interpolated in calibration graphs obtained by injecting different volumes of pure compounds which constitute the solvent mixture. A methylisobutylketone (MIBK) toluene mixture was used as test system to develop the proposed procedure. The method provides a limit of detection of the order of 1–4 μg, a relative standard deviation of the order of 0.4 to 2% for five independent measurements, and recovery percentage values from 99.8 till 103.6 %. A commercial sample of polyurethane paint solvent has been analysed by the developed procedure. 相似文献
69.
We consider the problem of recovering a two-dimensional periodic structure from scattered waves measured above the structure. Following an approach by Kirsch and Kress, this inverse problem is reformulated as a nonlinear optimization problem. We develop a theoretical basis for the reconstruction method in the case of an arbitrary Lipschitz grating profile. The convergence analysis is based on new perturbation and stability results for the forward problem. 相似文献
70.