Selection for variables in quantitative structure-activity/property relationship studies - Comparison between methods of orthogonal descriptors and leaps-and-bounds regression analysis

In this paper, the comparison of orthogonal descriptors and Leaps-and-Bounds regression analysis is performed. The results obtained by using orthogonal descriptors are better than that obtained by using Leaps-and-Bounds regression for the data set of nitrobenzenes used in this study. Leaps-and-Bounds regression can be used effectively for selection of variables in quantitative structure-activity/property relationship(QSAR/QSPR) studies. Consequently, orthogonalisation of descriptors is also a good method for variable selection for studies on QSAR/QSPR.

Prediction of molar absorptivities of color reagents during their color reactions with cerium using multiple regression analysis and neural network

A quantitative structure-property study has been made on the relationship between molar absorptivities (epsilon) of asymmetrical phosphone bisazo derivatives of chromotropic acid and their color reactions with cerium by multiple regression analysis and neural network. The new topological indices A(x1) - A(x3) suggested in our laboratory and molecular connectivity indices of 43 compounds have been calculated. The results obtained from the two methods are compared. The neural network model is superior to the regression analysis technique and gave a prediction which was sufficiently accurate to estimate the molar absorptivities of color reagents during their color reactions with cerium.

Quantitative structure-property relationships for colour reagents and their colour reactions with ytterbium using regression analysis and computational neural networks

In this paper, the new topological indices A(x1)-A(x3) suggested in our laboratory and molecular connectivity indices have been applied to multivariate analysis in structure-property studies. The topological indices of twenty asymmetrical phosphono bisazo derivatives of chromotropic acid have been calculated. The structure-property relationships between colour reagents and their colour reactions with ytterbium have been studied by A(x1)-A(x3) indices and molecular connectivity indices with satisfactory results. Multiple regression analysis and neural networks were employed simultaneously in this study.

QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR TOXICITY OF PHENOLS USING REGRESSION-ANALYSIS AND COMPUTATIONAL NEURAL NETWORKS

Quantitative structure-toxicity models were developed that directly link the molecular structures of a et of 50 alkYlated and/or halogenated phenols with their polar narcosis toxicity, expressed as the negative logarithm of the IGC50 (50% growth inhibitor

Spatial analysis for spring bloom and nutrient limitation in Xiangxi bay of three Gorges Reservoir

The spatial and temporal dynamics of physical variables, inorganic nutrients and phytoplankton chlorophyll a were investigated in Xiangxi Bay from 23 Feb. to 28 Apr. every six days, including one daily sampling site and one bidaily sampling site. The concentrations of nutrient variables showed ranges of 0.02-3.20 mg/L for dissolved silicate (Si); 0.06-2.40 mg/L for DIN (NH4N + NO2N + NO3N); 0.03-0.56 mg/L for PO4P and 0.22-193.37 mu g/L for chlorophyll a, respectively. The concentration of chlorophyll a and inorganic nutrients were interpolated using GIS techniques. The results indicated that the spring bloom was occurred twice in space during the whole monitoring period (The first one: 26 Feb.-23 Mar.; the second one: 23 Mar.-28 Apr.). The concentration of DIN was always high in the mouth of Xiangxi Bay, and PO4P was high in the upstream of Xiangxi Bay during the whole bloom period. Si seems no obvious difference in space in the beginning of the spring bloom, but showed high heterogeneity in space and time with the development of spring bloom. By comparing the interpolated maps of chlorophyll a and inorganic variables, obvious consumptions of Si and DIN were found when the bloom status was serious. However, no obvious depletion of PO4P was found. Spatial regression analysis could explained most variation of Chl-a except at the begin of the first and second bloom. The result indicated that Si was the factor limiting Chl-a in space before achieved the max area of hypertrophic in the first and second bloom period. When Si was obviously exhausted, DIN became the factor limiting the Chl-a in space. Daily and bidaily monitoring of Site A and B, representing for high DIN: PO4P ratio and low DIN:PO4P ratio, indicated that the concentration of Si was decreased with times at both site A and B, and the dramatically drop of DIN was found in the end monitoring at site B. Multiple stepwise regression analysis indicated that Si was the most important factor affect the development of spring bloom both at site A and B in time series.

Correlation analysis of the structures and stability constants of gadolinium(III) complexes

To simplify the abstraction of descriptors, for the correlation analysis of the stability constants of gadolinium(III) complexes and their ligand structures, aiming at gadolinium(III) complexes, we only considered the ligands and ignored the common parts of the structures, i.e., the metal ions. Quantum-chemical descriptors and topological indices were calculated to describe the structures of the ligands. Multiple regression analysis and neural networks were applied to construct the models between the ligands and the stability constants of gadolinium(III) complexes and satisfactory results were obtained.

Quantitative structure-property relationship research to the analysis of photoionization sensitivity of organic compounds in gas chromatography

The A(m) index and molecular connectivity index were used for studying the photoionization sensitivity of some organic compounds in gas chromatography. The analysis of structure-property relationship between the photoionization sensitivity of the compounds and the A(m) indices or molecular connectivity indices has been carried out. The genetic algorighm was used to build the correlation model in this field. The results demonstrate that the property of compounds can be described by both A(m) indices and molecular connectivity indices, and the mathematical model obtained by the genetic algorithm was better than that by multivariate regression analysis.

A double logarithmic method in thin-layer spectroelectrochemistry for distinction among mechanisms of an irreversible electrochemical process

A simple double logarithmic method in potential-controlled thin-layer spectroelectrochemistry for an irreversible electrochemical process has been studied by numerical analysis and examined by experimental examples. This simple algorithm has a novel function offering some important information about the mechanism of a complex electrochemical process directly from a limited amount of potential-spectrum data, and can be used to distinguish different reaction mechanisms such as E, EC, EE, as well as to determine the electron-transfer coefficient, a, and the kinetically modified E-0'. Combination of the double logarithmic method with nonlinear regression provides a powerful tool to examine the proposed mechanism and also to estimate other thermodynamic and kinetic parameters. (C) 1999 The Electrochemical Society. S0013-4651(98)06-090-X. All rights reserved.

In situ UV-vis and CD thin-layer spectroelectrochemistry study of the electrochemical behavior of L-noradrenaline in alkaline solution

Electrochemical redox behavior of noradrenaline in alkaline solution on a glassy carbon electrode has been investigated by in situ UV-vis and CD spectroelectrochemistry by using a long optical path thin-layer cell. The experimental data were processed by using a double logarithmic method of analysis together with nonlinear regression which confirmed that the first step in both the oxidation of noradrenaline and reduction of noradrenochrome is a two-electron irreversible process governed by an EE mechanism. The kinetic parameters of the electrode reactions, i.e., charge transfer coefficient and the number of electrons transferred, alpha(1)n(1) = 0.11 and alpha(2)n(2) = 0.23, formal potentials modified with kinetics, E-1(0') = 0.65 (+/- 0.01) V and E-2(0') = 0.72V and standard rate cnstants, k(1)(0) = 7.0(+/-0.5)x10(-5) cm s(-1), for the first and second steps in the oxidation process of noradrenaline, and similarly, alpha(1)n(1) = 0.33, alpha(2)n(2) = 0.58, E-1(0') = 0.37(+/-0.01) V, E-0' = -0.25 (+/-0.01) V and k(1)(0) approximate to k(2)(0) = 1.06 (+/-0.05)x10(-4) cm s(-1) for the first and second steps in the reduction process of noradrenochrome were also determined.

Quantitative traits correlative analysis and growth comparison among different populations of bay scallop, Argopecten irradians

The shell traits and weight traits are measured in cultured populations of bay scallop, Argopecten irradians. The results of regression analysis show that the regression relationships for all the traits are significant (P < 0.01). The correlative coefficients between body weight, as well as tissue weight with shell length, shell height and shell width are significant (P < 0.05). But the correlative coefficients between the anterior and posterior auricle length with body weight as well as tissue weight are not significant (P > 0.05). The multiple regression equation is obtained to estimate live body weight and tissue weight. The above traits except anterior and posterior auricle length are used for the growth and production comparison among three cultured populations, Duncan's new multiple range procedure analysis shows that all the traits in the Lingshuiqiao (LSQ) population are much more significant than those of the other two populations (P < 0.01), and there is no significant difference between the Qipanmo (QPM) and Dalijia (DLJ) populations in all traits (P > 0.05). The results indicate that the LSQ population has a higher growth rate and is expected to be more productive than the other two populations.

Capillary electrophoresis study of human serum albumin binding to basic drugs

The applicability of capillary electrophoresis/frontal analysis (CE/FA) for determining the binding constants of the drugs propranolol (PRO) and verapamil (VER) to human serum albumin (HSA) was investigated. After direct hydrodynamic injection of a drug-HAS mixture solution into a coated capillary (32 cm x 50 mu m i.d.), the basic drug was eluted as a zonal peak with a plateau region under condition of phosphate buffer (pH 7.4; ionic strength 0.17) at 12 kV positive running voltage. The unbound drug concentrations measured from the plateau peak heights had good correlation coefficients, r > 0.999. Employing the Scatchard plot, the Klotz plot and nonlinear regression, the drug protein binding parameters, the binding constant and the number of binding sites on one protein molecule, were obtained. The binding constant obtained was compared to a reported equilibrium dialysis result and they are basically in good agreement.

Governing Equations and Numerical Solutions of Tension Leg Platform with Finite Amplitude Motion

It is demonstrated that when tension leg platform (TLP) moves with finite amplitude in waves, the inertia force, the drag force and the buoyancy acting on the platform are nonlinear functions of the response of TLP. The tensions of the tethers are also nonlinear functions of the displacement of TLP. Then the displacement, the velocity and the acceleration of TLP should be taken into account when loads are calculated. In addition, equations of motions should be set up on the instantaneous position. A theoretical model for analyzing the nonlinear behavior of a TLP with finite displacement is developed, in which multifold nonlinearities are taken into account, i.e., finite displacement, coupling of the six degrees of freedom, instantaneous position, instantaneous wet surface, free surface effects and viscous drag force. Based on the theoretical model, the comprehensive nonlinear differential equations are deduced. Then the nonlinear dynamic analysis of ISSC TLP in regular waves is performed in the time domain. The degenerative linear solution of the proposed nonlinear model is verified with existing published one. Furthermore, numerical results are presented, which illustrate that nonlinearities exert a significant influence on the dynamic responses of the TLP.

Oscillatory Instabilities of Two-Layer Rayleigh-Marangoni-Benard Convection

The Rayleigh–Marangoni–Bénard convective instability (R–M–B instability) in the two-layer systems such as Silicone oil (10cSt)/Fluorinert (FC70) and Silicone oil (2cSt)/water liquids are studied. Both linear instability analysis and nonlinear instability analysis (2D numerical simulation) were performed to study the influence of thermocapillary force on the convective instability of the two-layer system. The results show the strong effects of thermocapillary force at the interface on the time-dependent oscillations at the onset of instability convection. The secondary instability phenomenon found in the real two-layer system of Silicone oil over water could explain the difference in the comparison of the Degen’s experimental observation with the previous linear stability analysis results of Renardy et al.

Oscillatory Instabilities of Two-Layer Rayleigh-Marangoni-Benard Convection

The Rayleigh-Marangoni-Benard convective instability (R-M-B instability) in the two-layer systems such as Silicone oil (10cSt)/Fluorinert (FC70) and Silicone oil (2cSt)/water liquids are studied. Both linear instability analysis and nonlinear instability analysis (2D numerical simulation) were performed to study the influence of thermocapillary force on the convective instability of the two-layer system. The results show the strong effects of thermocapillary force at the interface on the time-dependent oscillations at the onset of instability convection. The secondary instability phenomenon found in the real two-layer system of Silicone oil over water could explain the difference in the comparison of the Degen's experimental observation with the previous linear stability analysis results of Renardy et al.