Applications of the method of three-dimensional projection of a molecule in quantitative structure-activity relationship of phenol derivatives

Five variables for phenol derivatives were calculated by molecular projection in three-dimensional space which were combined with eight quantum-chemical parameters and three Am indices. These variables were selected by using leaps-and-bounds regression analysis. Multiple linear regression analysis and artificial neural networks' were performed, and the results obtained by using. artificial neural networks are superior than that obtained by using multiple linear regression.

Decomposition of circular dichroism of norepinephrine by singular value decomposition-least square method

Singular value decomposition - least squares (SVDLS), a new method for processing the multiple spectra with multiple wavelengths and multiple components in thin layer spectroelectrochemistry has been developed. The CD spectra of three components, norepinephrine reduced form of norepinephrinechrome and norepinephrinequinone, and their fraction distributions with applied potential were obtained in three redox processes of norepinephrine from 30 experimental CD spectra, which well explains electrochemical mechanism of norepinephrine as well as the changes in the CD spectrum during the electrochemical processes.

General expression for probabilistic estimation of multiphase structure invariants in the case of a native protein and multiple derivatives. Application to estimates of the three-phase structure invariants

Concise probabilistic formulae with definite crystallographic implications are obtained from the distribution for eight three-phase structure invariants (3PSIs) in the case of a native protein and a heavy-atom derivative [Hauptman (1982). Acta Cryst. A38, 289-294] and from the distribution for 27 3PSIs in the case of a native and two derivatives [Fortier, Weeks & Hauptman (1984). Acta Cryst. A40, 646-651]. The main results of the probabilistic formulae for the four-phase structure invariants are presented and compared with those for the 3PSIs. The analysis directly leads to a general formula of probabilistic estimation for the n-phase structure invariants in the case of a native and m derivatives. The factors affecting the estimated accuracy of the 3PSIs are examined using the diffraction data from a moderate-sized protein. A method to estimate a set of the large-modulus invariants, each corresponding to one of the eight 3PSIs, that has the largest \Delta\ values and relatively large structure-factor moduli between the native and derivative is suggested, which remarkably improves the accuracy, and thus a phasing procedure making full use of all eight 3PSIs is proposed.

A new method of predicting of gas chromatographic retention indices for polychlorinated dibenzofurans (PCDFs)

A new method has been developed to describe the quantitative relationship between molecular structures of PCDFs and their gas chromatographic retention indices on a 30-m fused silica column coated with DB-5 stationary phase. The regression equation is derived with a multiple correlation coefficient greater than 0.9995. The highest residual is 20 index units. The standard deviation is less than 7 index units. Using this regression equation, the retention indices of PCDFs for which data is not available have also been predicted. (C) 2000 Elsevier Science Ltd. All rights reserved.

Multiple Mode Vibration Suppression in Controlled Flexible Systems

Prior research has led to the development of input command shapers that can reduce residual vibration in single- or multiple-mode flexible systems. We present a method for the development of multiple-mode shapers which are simpler to implement and produce smaller response delays than previous designs. An MIT / NASA experimental flexible structure, MACE, is employed as a test article for the validation of the new shaping method. We examine the results of tests conducted on simulations of MACE. The new shapers are shown to be effective in suppressing multiple-mode vibration, even in the presence of mild kinematic and dynamic non-linearities.

Molecular dynamics-based approach to study the anisotropic self-diffusion of molecules in porous materials with multiple cage types: Application to H-2 in losod

Van den Berg, A. W. C., Flikkema, E., Lems, S., Bromley, S. T., Jansen, J. C. (2006). Molecular dynamics-based approach to study the anisotropic self-diffusion of molecules in porous materials with multiple cage types: Application to H-2 in losod. Journal of physical chemistry b, 110 (1), 501-506. RAE2008

Surface Reconstruction from Multiple Views using Rational B-Splines

A method for reconstructing 3D rational B-spline surfaces from multiple views is proposed. The method takes advantage of the projective invariance properties of rational B-splines. Given feature correspondences in multiple views, the 3D surface is reconstructed via a four step framework. First, corresponding features in each view are given an initial surface parameter value (s; t), and a 2D B-spline is fitted in each view. After this initialization, an iterative minimization procedure alternates between updating the 2D B-spline control points and re-estimating each feature's (s; t). Next, a non-linear minimization method is used to upgrade the 2D B-splines to 2D rational B-splines, and obtain a better fit. Finally, a factorization method is used to reconstruct the 3D B-spline surface given 2D B-splines in each view. This surface recovery method can be applied in both the perspective and orthographic case. The orthographic case allows the use of additional constraints in the recovery. Experiments with real and synthetic imagery demonstrate the efficacy of the approach for the orthographic case.

Surface Reconstruction from Multiple Views using Rational B-Splines and Knot Insertion

A method for reconstruction of 3D rational B-spline surfaces from multiple views is proposed. Given corresponding features in multiple views, though not necessarily visible in all views, the surface is reconstructed. First 2D B-spline patches are fitted to each view. The 3D B-splines and projection matricies can then be extracted from the 2D B-splines using factorization methods. The surface fit is then further refined via an iterative procedure. Finally, a hierarchal fitting scheme is proposed to allow modeling of complex surfaces by means of knot insertion. Experiments with real imagery demonstrate the efficacy of the approach.

Tracking a Large Number of Objects from Multiple Views

We propose a multi-object multi-camera framework for tracking large numbers of tightly-spaced objects that rapidly move in three dimensions. We formulate the problem of finding correspondences across multiple views as a multidimensional assignment problem and use a greedy randomized adaptive search procedure to solve this NP-hard problem efficiently. To account for occlusions, we relax the one-to-one constraint that one measurement corresponds to one object and iteratively solve the relaxed assignment problem. After correspondences are established, object trajectories are estimated by stereoscopic reconstruction using an epipolar-neighborhood search. We embedded our method into a tracker-to-tracker multi-view fusion system that not only obtains the three-dimensional trajectories of closely-moving objects but also accurately settles track uncertainties that could not be resolved from single views due to occlusion. We conducted experiments to validate our greedy assignment procedure and our technique to recover from occlusions. We successfully track hundreds of flying bats and provide an analysis of their group behavior based on 150 reconstructed 3D trajectories.

3D Trajectory Recovery for Tracking Multiple Objects and Trajectory Guided Recognition of Actions

A mechanism is proposed that integrates low-level (image processing), mid-level (recursive 3D trajectory estimation), and high-level (action recognition) processes. It is assumed that the system observes multiple moving objects via a single, uncalibrated video camera. A novel extended Kalman filter formulation is used in estimating the relative 3D motion trajectories up to a scale factor. The recursive estimation process provides a prediction and error measure that is exploited in higher-level stages of action recognition. Conversely, higher-level mechanisms provide feedback that allows the system to reliably segment and maintain the tracking of moving objects before, during, and after occlusion. The 3D trajectory, occlusion, and segmentation information are utilized in extracting stabilized views of the moving object. Trajectory-guided recognition (TGR) is proposed as a new and efficient method for adaptive classification of action. The TGR approach is demonstrated using "motion history images" that are then recognized via a mixture of Gaussian classifier. The system was tested in recognizing various dynamic human outdoor activities; e.g., running, walking, roller blading, and cycling. Experiments with synthetic data sets are used to evaluate stability of the trajectory estimator with respect to noise.

The effect of hydrogen bonding on the diffusion of water in n-alkanes and n-alcohols measured with a novel single microdroplet method.

While the Stokes-Einstein (SE) equation predicts that the diffusion coefficient of a solute will be inversely proportional to the viscosity of the solvent, this relation is commonly known to fail for solutes, which are the same size or smaller than the solvent. Multiple researchers have reported that for small solutes, the diffusion coefficient is inversely proportional to the viscosity to a fractional power, and that solutes actually diffuse faster than SE predicts. For other solvent systems, attractive solute-solvent interactions, such as hydrogen bonding, are known to retard the diffusion of a solute. Some researchers have interpreted the slower diffusion due to hydrogen bonding as resulting from the effective diffusion of a larger complex of a solute and solvent molecules. We have developed and used a novel micropipette technique, which can form and hold a single microdroplet of water while it dissolves in a diffusion controlled environment into the solvent. This method has been used to examine the diffusion of water in both n-alkanes and n-alcohols. It was found that the polar solute water, diffusing in a solvent with which it cannot hydrogen bond, closely resembles small nonpolar solutes such as xenon and krypton diffusing in n-alkanes, with diffusion coefficients ranging from 12.5x10(-5) cm(2)/s for water in n-pentane to 1.15x10(-5) cm(2)/s for water in hexadecane. Diffusion coefficients were found to be inversely proportional to viscosity to a fractional power, and diffusion coefficients were faster than SE predicts. For water diffusing in a solvent (n-alcohols) with which it can hydrogen bond, diffusion coefficient values ranged from 1.75x10(-5) cm(2)/s in n-methanol to 0.364x10(-5) cm(2)/s in n-octanol, and diffusion was slower than an alkane of corresponding viscosity. We find no evidence for solute-solvent complex diffusion. Rather, it is possible that the small solute water may be retarded by relatively longer residence times (compared to non-H-bonding solvents) as it moves through the liquid.

Robust test method for time-course microarray experiments.

BACKGROUND: In a time-course microarray experiment, the expression level for each gene is observed across a number of time-points in order to characterize the temporal trajectories of the gene-expression profiles. For many of these experiments, the scientific aim is the identification of genes for which the trajectories depend on an experimental or phenotypic factor. There is an extensive recent body of literature on statistical methodology for addressing this analytical problem. Most of the existing methods are based on estimating the time-course trajectories using parametric or non-parametric mean regression methods. The sensitivity of these regression methods to outliers, an issue that is well documented in the statistical literature, should be of concern when analyzing microarray data. RESULTS: In this paper, we propose a robust testing method for identifying genes whose expression time profiles depend on a factor. Furthermore, we propose a multiple testing procedure to adjust for multiplicity. CONCLUSIONS: Through an extensive simulation study, we will illustrate the performance of our method. Finally, we will report the results from applying our method to a case study and discussing potential extensions.

Relationship between biomedical catheter surface properties and lubricity as determined using textural analysis and multiple regression analysis

In this study, the surface properties of and work required to remove 12 commercially available and developmental catheters from a model biological medium (agar), a measure of catheter lubricity, were characterised and the relationships between these properties were examined using multiple regression and correlation analysis. The work required for removal of catheter sections (7 cm) from a model biological medium (1% w/w agar) were examined using tensile analysis. The water wettability of the catheters were characterised using dynamic contact angle analysis, whereas surface roughness was determined using atomic force microscopy. Significant differences in the ease of removal were observed between the various catheters, with the silicone-based materials generally exhibiting the greatest ease of removal. Similarly, the catheters exhibited a range of advancing and receding contact angles that were dependent on the chemical nature of each catheter. Finally, whilst the microrugosities of the various catheters differed, no specific relationship to the chemical nature of the biomaterial was apparent. Using multiple regression analysis, the relationship between ease of removal, receding contact angle and surface roughness was defined as: Work done (N mm) 17.18 + 0.055 Rugosity (nm)-0.52 Receding contact angle (degrees) (r = 0.49). Interestingly, whilst the relationship between ease of removal and surface roughness was significant (r = 0.48, p = 0.0005), in which catheter lubricity increased as the surface roughness decreased, this was not the case with the relationship between ease of removal and receding contact angle (r = -0.18, p > 0.05). This study has therefore uniquely defined the contributions of each of these surface properties to catheter lubricity. Accordingly, in the design of urethral catheters. it is recommended that due consideration should be directed towards biomaterial surface roughness to ensure maximal ease of catheter removal. Furthermore, using the method described in this study, differences in the lubricity of the various catheters were observed that may be apparent in their clinical use. (C) 2003 Elsevier Ltd. All rights reserved.

A Tunable Split Resonator Method for Non-destructive Permittivity Characterization

The split cylinder resonator method is improved for nondestructive and accurate measurement for low permittivity materials at multiple frequency points. The dielectric constants of flat substrate materials are calculated based on a rigorous mode match analysis of the TE/sub 011/ mode. The loss tangent is also approximately calculated. The dielectric properties of two commercial substrates have been measured at multiple frequencies. The results demonstrate that this technology is capable of accurately characterizing the dielectric properties of flat substrate materials versus frequency in a nondestructive way.

An Investigation of Fuzzy Multiple Heuristic Orderings in the Construction of University Examination Timetables

In this paper, we present an investigation into using fuzzy methodologies to guide the construction of high quality feasible examination timetabling solutions. The provision of automated solutions to the examination timetabling problem is achieved through a combination of construction and improvement. The enhancement of solutions through the use of techniques such as metaheuristics is, in some cases, dependent on the quality of the solution obtained during the construction process. With a few notable exceptions, recent research has concentrated on the improvement of solutions as opposed to focusing on investigating the ‘best’ approaches to the construction phase. Addressing this issue, our approach is based on combining multiple criteria in deciding on how the construction phase should proceed. Fuzzy methods were used to combine three single construction heuristics into three different pair wise combinations of heuristics in order to guide the order in which exams were selected to be inserted into the timetable solution. In order to investigate the approach, we compared the performance of the various heuristic approaches with respect to a number of important criteria (overall cost penalty, number of skipped exams, number of iterations of a rescheduling procedure required and computational time) on twelve well-known benchmark problems. We demonstrate that the fuzzy combination of heuristics allows high quality solutions to be constructed. On one of the twelve problems we obtained lower penalty than any previously published constructive method and for all twelve we obtained lower penalty than when any of the single heuristics were used alone. Furthermore, we demonstrate that the fuzzy approach used less backtracking when constructing solutions than any of the single heuristics. We conclude that this novel fuzzy approach is a highly effective method for heuristically constructing solutions and, as such, has particular relevance to real-world situations in which the construction of feasible solutions is often a difficult task in its own right.