Search results for "Models"
showing 10 items of 8211 documents
Theoretical calculation of the vibrational spectra of cis-cis-cyclooctadienes in the vapour phase.
2000
The theoretical infrared spectra of 1,3-cis-cis-cyclooctadiene (1,3-COD) and 1,5-cis-cis-cyclooctadiene (1,5-COD), were obtained by ab initio MO calculations at Hartree-Fock level. The results were compared with the available IR experimental spectra of 1,3- and 1,5-COD. The apparent agreement between theoretical and experimental data allows us to exploit two bands, found only in the case of the theoretical spectrum of 1,4-COD, as a tool for identifying 1,4-COD during its synthesis.
Theoretical investigations of the IR spectroscopy of Ni(C(2)S(2)H(2))(2). A case study of the P_VMWCI(2) algorithm including anharmonic effects.
2010
The near infrared (NIR) spectra of bis(ethylene-1,2-dithiolato)nickel, Ni(C(2)S(2)H(2))(2) are fully interpreted here by applying a method developed for efficient automatic computation of both the infrared wave numbers and the intensities. The employed procedure uses parallel variational multiple window configuration interaction wave functions, the so-named P_VMWCI(2) algorithm, which incorporates both the mechanical and the electric anharmonic effects. It is shown that inclusion of anharmonicities is crucial for correctly assigning the fundamental, combination, and overtone vibrational frequencies in the infrared spectrum of the target system, for which conflicting assignments are found in…
Host−Guest Interactions between β-Cyclodextrin and the (Z)-Phenylhydrazone of 3-Benzoyl-5-phenyl-1,2,4-oxadiazole: The First Kinetic Study of a Ring…
2002
The effect of beta-cyclodextrin (beta-CD) on the mononuclear heterocyclic rearrangement of the (Z)-phenylhydrazone of 3-benzoyl-5-phenyl-1,2,4-oxadiazole (1) in aqueous borate buffer at pH = 9.6 has been analyzed at temperatures ranging from 293.15 to 313.15 K. The trend of the absorption spectra of 1 as a function of time has been accounted for with the formation of two different 1:1 complexes between beta-CD and 1, the first, "unreactive" complex being formed faster than the "reactive" one. The occurrence of negative activation enthalpy values for the studied interconversion evidences the kinetic relevance of inclusion processes. Computational models elaborated using the MM2 molecular mec…
Near Infrared Spectroscopy Detection and Quantification of Herbal Medicines Adulterated with Sibutramine.
2015
There is an increasing demand for herbal medicines in weight loss treatment. Some synthetic chemicals, such as sibutramine (SB), have been detected as adulterants in herbal formulations. In this study, two strategies using near infrared (NIR) spectroscopy have been developed to evaluate potential adulteration of herbal medicines with SB: a qualitative screening approach and a quantitative methodology based on multivariate calibration. Samples were composed by products commercialized as herbal medicines, as well as by laboratory adulterated samples. Spectra were obtained in the range of 14,000-4000 per cm. Using PLS-DA, a correct classification of 100% was achieved for the external validatio…
Analysis of pattern recognition by man using detection experiments.
1981
This paper addresses the problem of analyzing biological pattern recognition systems. As no complete analysis is possible due to limited observability, the theoretical part of the paper examines some principles of construction for recognition systems. The relations between measurable and characteristic variables of these systems are described. The results of the study are: 1. Human recognition systems can always be described by a model consisting of an analyzer (FA) and a linear classifier. 2. The linearity of the classifier places no limits on the universal validity of the model. The principle of organization of such a system may be put into effect in many different ways. 3. The analyzer f…
Interaction in Spoken Word Recognition Models: Feedback Helps
2018
Human perception, cognition, and action requires fast integration of bottom-up signals with top-down knowledge and context. A key theoretical perspective in cognitive science is the interactive activation hypothesis: forward and backward flow in bidirectionally connected neural networks allows humans and other biological systems to approximate optimal integration of bottom-up and top-down information under real-world constraints. An alternative view is that online feedback is neither necessary nor helpful; purely feed forward alternatives can be constructed for any feedback system, and online feedback could not improve processing and would preclude veridical perception. In the domain of spo…
A comparative empirical assessment of roundabouts operations in rural areas: impacts on congestion-specific vehicle speed profiles, pollutant and noi…
2020
Increasing concern about global warming and air quality has meant an increasing use of energetic and environmental indicators in roundabout design. The main objective of this paper is to compare different rural roundabouts in terms of traffic performance, pollutant and noise emissions through an integrated empirical assessment. Field measurements were carried out with a light duty vehicle in single-lane (SL), compact two-lane (CTL) and multi-lane (ML) roundabouts using Portable Emission Measurements Systems, OBD scan tool and Sound Level Meter, to measure real-world exhaust emissions, engine activity and acoustic data, respectively. Road traffic scene at roundabouts were obtained from video…
Evagination of Cells Controls Bio-Silica Formation and Maturation during Spicule Formation in Sponges
2011
The enzymatic-silicatein mediated formation of the skeletal elements, the spicules of siliceous sponges starts intracellularly and is completed extracellularly. With Suberites domuncula we show that the axial growth of the spicules proceeds in three phases: (I) formation of an axial canal; (II) evagination of a cell process into the axial canal, and (III) assembly of the axial filament composed of silicatein. During these phases the core part of the spicule is synthesized. Silicatein and its substrate silicate are stored in silicasomes, found both inside and outside of the cellular extension within the axial canal, as well as all around the spicule. The membranes of the silicasomes are inte…
Magnetic resonance imaging of the siliceous skeleton of the demosponge Lubomirskia baicalensis
2005
The skeletal elements (spicules) of the demosponge Lubomirskia baicalensis were analyzed; they are composed of amorphous, non-crystalline silica, and contain in a central axial canal the axial filament which consists of the enzyme silicatein. The axial filament, that orients the spicule in its longitudinal axis exists also in the center of the spines which decorate the spicule. During growth of the sponge, new serially arranged modules which are formed from longitudinally arranged spicule bundles are added at the tip of the branches. X-ray analysis revealed that these serial modules are separated from each other by septate zones (annuli). We describe that the longitudinal bundles of spicule…
Supra-aggregates of fiber-forming anisotropic molecules.
2006
In this paper, the self-organization of fiber-forming anisotropic molecules is inspected both theoretically and experimentally. In the first part, a theoretical model which extends the de Gennes theory of thin films to assemblies of strongly anisotropic molecules is reported. The model predicts that solid supported thin films made up of fiber-forming discotic molecules can grow with both tangential and radial arrangement of the fibers, respectively leading to the formation of compact and holed supra- aggregates. These last systems form according to the following picture. The tangential growth minimizes the number of unfavorable free ends but introduces elastic strain especially in the centr…