Extended topological indices and prediction of activities of chiral compounds

The activities/properties of two molecules with identical formula but different configuration states of the asymmetric atoms are different. Thus, usually the common topological indices are not suitable. In this study, the chiral topological indices were obtained by extending A(mi) indices suggested by our laboratory and molecular connectivity indices. The modified topologial indices have been used for the studies on D2 for dopamine receptor and a receptor activities of fourteen N-alkylated 3-(3-hydroxypyenyl)-piperidines. It has been observed that selected variables possess low correlations. The results obtained by using multiple regression analysis and artificial neural networks are satisfactory.

Prediction of molar absorptivities of color reagents and their color reactions with yttrium by artificial neural networks

The new topological indices A(x1)-A(x3) suggested in our laboratories were applied to the study of structure-property relationships between color reagents and their color reactions with yttrium. The topological indices of twenty asymmetrical phosphone bisazo derivatives of chromotropic acid were calculated. The work shows that QSPR can be used as a novel aid to predict the molar absorptivities of color reactions and in the long term to be helpful tool in-color reagent design. Multiple regression analysis and neural network were employed simultaneously in this study. The results demonstrated the feasibility and the effectiveness of the method.

Prediction of C-13-nuclear magnetic resonance chemical shifts for aliphatic amines

Prediction of C-13-nuclear magnetic resonance chemical shifts for aliphatic amines is performed. The topological, geological and electronic descriptors are generated. To reduce the variables, the best subsets of the descriptors are obtained by using leaps-and-bounds regression analysis. The model is achieved using multiple regression with satisfactory results.

Variable selection by orthogonal descriptors and prediction of R-f value of phenol and aniline derivatives

Orthogonal descriptors is a viable method for variable selection, but this method strongly depend on the orthogonalisation ordering of the descriptors. In this paper, we compared the different methods used for order the descriptors. It showed that better results could be achieved with the use of backward elimination ordering. We predicted R-f value of phenol and aniline derivatives by this method, and compared it with classical algorithms such as forward selection, backward elimination, and stepwise procedure. Some interesting hints were obtained.

Thermodynamics of blends of poly(ethylene oxide) with poly(methyl methacrylate) and poly(vinyl acetate): prediction of miscibility based on Flory solution theory modified by Hamada

Flory solution theory modified by Hamada et al. (Macromolecules, 1980, 13, 729) was used to predict the miscibility of blends of poly(ethylene oxide) with poly(methyl methacrylate) (PEO-aPMMA) and with poly(vinyl acetate) (PEO-PVAc). Interaction parameters of a PEO-aPMMA blend with the weight ratio of PEO/aPMMA = 50/50 at the temperature range of 393-433 K and PEO-PVAc blends with different compositions and temperatures were calculated from the determined equation-of-state parameters based on Flory solution theory modified by Hamada ed al. Results show that interaction parameters of the PEO-aPMMA blend are negative and can be comparable with values obtained from neutron-scattering measurements by Ito et al. (Macromolecules, 1987, 20, 2213). Also, interaction parameters and excess volumes of PEO-PVAc blends are negative and increase with enhancing the content of PEO and the temperature. (C) 1998 Elsevier Science Ltd. All rights reserved.

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.

NEW TOPOLOGICAL INDEX AND PREDICTION OF PHASE-TRANSFER ENERGY FOR PROTONATED AMINES AND TETRAALKYLAMINES IONS

The applications of new topological indices A(x1)-A(x3) suggested in our laboratory for the prediction of Gibbs energy values of phase transfer (water to nitrobenzene) of amine ions are described with satisfactory results. Multiple regression analysis and neural network were employed simultaneously in this study.

PREDICTION OF THE GIBBS ENERGY OF ION TRANSFER ACROSS THE WATER NITROBENZENE INTERFACE USING 3 NEW TOPOLOGICAL INDEXES

Correlation analysis of the standard Gibbs energy for a series of tetraalkylammonium ions, protonated substituted ethylenediamine derivatives and protonated aromatic amine derivatives using three new topological indices Ax1, Ax2 and Ax has been studied. T

UNSTEADY DIFFUSION KINETICS OF ZIEGLER-NATTA HETEROGENEOUS CATALYST POLYMERIZATION .4. PREDICTION OF EXPERIMENTAL RESULTS OF PROPYLENE ETHYLENE 1-HEXADECENE TERPOLYMERIZATION

The prediction, based on unsteady diffusion kinetics, of the enhancement of reactivity and incorporation of 1-hexadecene in its copolymerization with propylene on adding a small amount of ethylene (increase from 5,2 mol-% to 10,8 mol-% when 2% of ethylene was added, and to 16,1 mol-% when 5% was added) was verified in the terpolymerization of propylene/1-hexadecene/ethylene on a commercial Solvay-type delta-TiCl3 catalyst. The catalyst efficiency was thus also increased. These augmentations originate from the increase in diffusion coefficient of 1-hexadecene at the catalyst surface when the PP crystallinity decreases on introduction of ethylene. Calculation based on unsteady diffusion kinetics showed that the order of diffusion coefficients ethylene > propylene > 1-hexadecene is reversed as the monomer concentration increases when the monomers are not at their equilibrium concentration. Sequence distribution as determined by means of C-13 NMR revealed a tendency of blocky structure rather than a Bernoullian one. The terpolymer compositions obtained by means of an IR method developed in this work conform rather well with the NMR results. Results in this work not only support the unsteady diffusion kinetics but also provide a new route to prepare olefinic copolymer rubbers with heterogeneous titanium catalysts.

A SIMPLE METHOD FOR PREDICTION OF GAS-PERMEABILITY OF POLYMERS FROM THEIR MOLECULAR-STRUCTURE

A method for the prediction of gas permeabilities (P) through polymers from their chemical structure has been developed on the basis of the ratio of molar free volume to molar cohesive energy, V(f)/E(coh). The permeation of small gas molecules through polymer membranes is dependent on the chain packing density measured by V(f) and segmental motion of polymer chains measured by E(coh). But no simple relationship between P and V(f) or E(coh) alone was found. The permeability data of more than 60 polymers covering 7 orders of magnitude for six gases have been treated with linear regression analysis. All plots of log P vs. V(f)/E(coh) gave good straight lines. It is also found that a linear relationship holds when plotting both the intercepts and slopes of log P vs. V(f)/E(coh) lines against square of the diameters of gas molecules. Therefore, the permeabilities of all the non-swelling gases through a great variety of polymers can be estimated using two correlations above. Moreover, this method is more accurate than others in the literature and may found useful for the selection of gas separation or barrier membrane materials.

SATELLITE REMOTE-SENSING PREDICTION OF JAPANESE PILCHARD FISHING GROUND IN THE HUANGHAI SEA AND THE EAST-CHINA-SEA

The thermophily, fishing season and central fishing ground of Japanese pilchard (Sardinops melanosticta) were studied by using satellite remote sensing (SRS) and other methods in Haizhou Bay and Tsushima waters during 1986-1990. A rapid prediction method of fishing ground is presented. Moreover, the results indicated that the thermophilic values of the fish stock are 11-20 degrees C and both fishing grounds are in increasing temperature process from the beginning to the end of the fishing period. The Japanese pilchards gather vigorously at the sea surface temperature of 15-17 degrees C. The water temperature is a key factor affecting the fishing season and the catch of the fishing ground. The increasing temperature process restricts the fishing season development and central fishing ground formation. The accuracy of 15 predictions made in the Haizhou Bay fishing ground is up to 91.3%, and 37 predictions made in the Tsushima, fishing ground shorten the fish detection time by 13.4% - 22% on the average.

Seismic characteristics of a reef carbonate reservoir and implications for hydrocarbon exploration in deepwater of the Qiongdongnan Basin, northern South China Sea

Our analysis of approximately 40,000 km of multichannel 2-D seismic data, reef oil-field seismic data, and data from several boreholes led to the identification of two areas of reef carbonate reservoirs in deepwater areas (water depth >= 500 in) of the Qiongdongnan Basin (QDNB), northern South China Sea. High-resolution sequence stratigraphic analysis revealed that the transgressive and highstand system tracts of the mid-Miocene Meishan Formation in the Beijiao and Ledong-Lingshui Depressions developed reef carbonates. The seismic features of the reef carbonates in these two areas include chaotic bedding, intermittent internal reflections, chaotic or blank reflections, mounded reflections, and apparent amplitude anomalies, similar to the seismic characteristics of the LH11-1 reef reservoir in the Dongsha Uplift and Island Reef of the Salawati Basin, Indonesia, which house large oil fields. The impedance values of reefs in the Beijiao and Ledong-Lingshui Depressions are 8000-9000 g/cc x m/s. Impedance sections reveal that the impedance of the LH11-1 reef reservoir in the northern South China Sea is 800010000 g/cc x m/s, whereas that of pure limestone in BD23-1-1 is > 10000 g/cc x m/s. The mid-Miocene paleogeography of the Beijiao Depression was dominated by offshore and neritic environments, with only part of the southern Beijiao uplift emergent at that time. The input of terrigenous sediments was relatively minor in this area, meaning that terrigenous source areas were insignificant in terms of the Beijiao Depression: reef carbonates were probably widely distributed throughout the depression, as with the Ledong-Lingshui Depression. The combined geological and geophysical data indicate that shelf margin atolls were well developed in the Beijiao Depression, as in the Ledong-Lingshui Depression where small-scale patch or pinnacle reefs developed. These reef carbonates are promising reservoirs, representing important targets for deepwater hydrocarbon exploration. (C) 2008 Elsevier Ltd. All rights reserved.

A hybrid coupled ocean-atmosphere model and ENSO prediction study

A hybrid coupled ocean-atmosphere model is designed, which consists of a global AGCM and a simple anomaly ocean model in the tropical Pacific. Retroactive experimental predictions initiated in each season from 1979 to 1994 are performed. Analyses indicate that: (1) The overall predictive capability of this model for SSTA over the central-eastern tropical Pacific can reach one year, and the error is not larger than 0.8 degrees C. (2) The prediction skill depends greatly on the season when forecasts start. However, the phenomenon of SPB (spring prediction barrier) is not found in the model. (3) The ensemble forecast method can effectively improve prediction results. A new initialization scheme is discussed.

An approach to prediction of the South China Sea summer monsoon onset

In the present paper, correlation between the South China Sea summer monsoon (SCSSM) onset and heat content in the upper layer of the warm pool in the western Pacific Ocean is examined using the Scripps Institution of Oceanography dataset for the period of 1955-1998 and an approach to prediction the SCSSM onset is proposed. Correlation showes that there exists interdecadal variability of the SCSSM onset demarcated by 1970 with the largest correlation coefficient in the area west of the center of the warm pool rather than near its centers, implying certain effect from other factors involved besides ENSO. As the correlation is poor for the period before 1970, the heat content anomaly of the warm pool after 1970 is used to indicate early or late onset of the SCSSM beforehand. An ideal representative area (1A degrees x1A degrees) for the warm pool heat content was determined with its center at 3A degrees N/138A degrees E. The nearest TAO (TAO-Tropical Atmosphere Ocean-array) mooring to the center is at 2A degrees N/137A degrees E, and chosen to calculate the heat content for prediction. It is suggested that the TAO mooring at 2A degrees N/137A degrees E could be used to predict the SCSSM onset with the heat content in the upper layer, if the correlation between the SCSSM onset and the heat content of the warm pool runs like that of after 1970. On the other hand, if the situation does like the one before 1970, the representative station is determined at 13A degrees S/74A degrees E with relatively poor correlation, meaning that the warm pool in the western Pacific Ocean plays more important role in the SCSSM onset than the Indian Ocean.