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.

Study on Phenol Compounds Using Multiple Regression and Neural Network Methods

In this paper, the molecular connectivity indices and the electronic charge parameters of forty-eight phenol compounds nave been calculated. and applied for studying the relationship between partition coefficients and structure of phenol compounds. The results demonstrate that the properties of compounds can be described better with selective parameters, and the results obtained by neural network are superior to that by multiplle regression.

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.

Ecology of macrozoobenthic communities in two plateau lakes of Southwest China

Ecological studies on macrozoobenthos were conducted in two small plateau lakes in the Yunnan-Guizhou Plateau, Southwest China: Xingyun Lake (XL), a eutrophic lake whose main source of primary production was phytoplankton (Chl a=99.76 +/- 24.01 mu g/L), and Yangzong Lake (YL), a mesotrophic lake. Sampling was carried out from October 2002 to May 2004. Altogether 23 benthic taxa were identified in XL and 21 taxa in YL. The density of benthos in XL was much lower than that in YL, but the biomass was about equal in the two lakes, being 1 423 ind/m(2) and 8.71 g/m(2) in XL and 4 249 ind/m(2) and 8.60 g/m(2) in YL. The dominant species were Limnodrilus hoffmeisteri, Branchiura sowerbyi, Aulodrilus pluriseta and Chironomus sp. in XL and Limnodrilus hoffmeisteri, Aulodrilus pluriseta and Bellamya sp. in YL. Seasonal fluctuation occurred, showing richer species in summer and winter, but the density and biomass varied in different ways in the two lakes. Analyses on functional feeding groups indicate that collector-gatherers were predominant, but the relative abundances of other groups were different. Stepwise multiple regression analysis demonstrated that the water depth, conductivity and chlorophyll a were the key factors affecting macrozoobenthic abundance in the lakes.

Macrozoobenthic community of Fuxian Lake, the deepest lake of southwest China

Located in the Yunnan-Guizhou Plateau in southwest China, Fuxian Lake covers an area of 211 km(2), with maximum depth of 155 m. It is known to have a unique fauna, including 14 described endemic species. In order to describe the zoobenthic community of the lake more completely, the present study was conducted from August 2002 to August 2003. Altogether 62 benthic taxa, including 22 oligochaetes, 21 molluscs and 18 insects were identified, of which the dominant taxa belonged to Potamothrix, Procladius and Paraprososthenia. The standing stocks of benthos were much higher in the littoral (824 ind/m(2) in density, 3.72 g/m(2) in biomass) than in the profundal region (23 ind/m(2) in density, 0.10 g/m(2) in biomass). Species richness was greatest in summer and standing stocks were larger in spring and summer than in other seasons. Analyses of functional feeding groups indicated that collector-gatherers and scrapers were predominant in entire lake. Stepwise multiple regression analysis demonstrated that the water depth is the most important factor affecting the distribution of macrozoobenthos. (C) 2008 Elsevier GmbH. All rights reserved.

Attenuation of photosynthetically available radiation by chlorophyll, chromophoric dissolved organic matter, and tripton in lake Donghu, China

The attenuation coefficient of photosynthetically available radiation [K-d(PAR)] and three water quality parameters [chlorophyll a (chl a)], chromophoric dissolved organic matter (CDOM) and tripton] were measured at three stations in shallow, subtropical Lake Donghu from April 2003 to March 2004. The multiple regression equation of K-d(PAR) versus chl a, CDOM, and tripton was: K-d(PAR) = 0.44 + 0.019 chl a + 1.88 CDOM + 0.016 tripton, which revealed the relative contributions of the three parameters to K-d(PAR). The effects of water and CDOM on K-d(PAR) were of minor importance (19-26%), while chl a and tripton were the two greatest contributors, accounting collectively for 74-81%.

Resting metabolism and heat increment of feeding in mandarin fish (Siniperca chuatsi) and Chinese snakehead (Channa argus)

Resting metabolism was measured in immature mandarin fish Siniperca chuatsi weighing 42.1-510.2 g and Chinese snakehead Channa argus weighing 41.5-510.3 g at 10, 15, 20, 25, 30 and 35 degreesC. Heat increment of feeding was measured in mandarin fish weighing 202.0 (+/-14.0) g and snakehead weighing 200.8 (+/-19.3) g fed swamp leach Misgurnus anguillicaudatus at 1% body weight per day at 28 degreesC. In both species, weight exponent in the power relationship between resting metabolism and body weight was not affected by temperature. The relationship between resting metabolism and temperature could be described by a power function. The temperature exponent was 1.39 in mandarin fish and 2.10 in snakehead (P < 0.05), indicating that resting metabolism in snakehead increased with temperature at a faster rate than in mandarin fish. Multiple regression models were used to describe the effects of body weight (W, g) and temperature (T, C) on the resting metabolism (R-s, mg O-2/h): In R-s = - 5.343 + 0.772 In W + 1.387 In T for the mandarin fish and In R-s = -7.863 + 0.801 ln W + 2.104 In T for the Chinese snakehead. The proportion of food energy channelled to heat increment was 8.7% in mandarin fish and 6.8% in snakehead. (C) 2000 Elsevier Science Inc. All rights reserved.

Food consumption and growth of two piscivorous fishes, the mandarin fish and the Chinese snakehead

Rates of maximum food consumption and growth were determined for immature mandarin fish Siniperca chuatsi (47.2-540.2 g) and Chinese snakehead Channa argus (45.0-546.2 g) at 10, 15, 20, 25, 30 and 35 degrees C. The relationship between maximum rate of food consumption (C-max), body weight (W) and temperature (T) was described by the multiple regression equations: lnC(max) = -4.880 + 0.597 lnW+0.284T - 0.0048T(2) for the mandarin fish, and lnC(max)= -6.718 + 0.522 lnW+0.440T-0.0077T(2) for the Chinese snakehead. The optimum temperature for consumption was 29.6 degrees C for the mandarin fish and 28.6 degrees C for the Chinese snakehead. The relationship between growth rate (G), body weight and temperature was ln(G+0.25)= - 0.439 - 0.500 lnW+0.270T - 0.0046T(2) for the mandarin fish, and ln(G+0.25)= - 6.150+ (0.175 - 0.026T) lnW+0.571T - 0.0078T(2) for the Chinese snakehead. The weight exponent in the growth-weight relationship was -0.83 for the mandarin fish, but decreased with increasing temperature for the Chinese snakehead. The optimum temperature for growth was 29.3 degrees C for the mandarin fish, but tended to decrease with increasing weight for the Chinese snakehead, being 30.3 degrees C for a 45-g fish, and 26.1 degrees C for a 550-g fish. (C) 1998 The Fisheries Society of the British Isles.

Optimization of biodiesel production from trap grease via acid catalysis

As a kind of waste collected from restaurants, trap grease is a chemically challenging feedstock for biodiesel production for its high free fatty acid (FFA) content. A central composite design was used to evaluate the effect of methanol quantity, acid concentration and reaction time on the synthesis of biodiesel from the trap grease with 50% free fatty acid, while the reaction temperature was selected at 95 degrees C. Using response surface methodology, a quadratic polynomial equation was obtained for ester content by multiple regression analysis. Verification experiments confirmed the validity of the predicted model. To achieve the highest ester content of crude biodiesel (89.67%), the critical values of the three variables were 35.00 (methanol-to-oil molar ratio), 11.27 wt% (catalyst concentration based on trap grease) and 4.59 h (reaction time). The crude biodiesel could be purified by a second distillation to meet the requirement of biodiesel specification of Korea.

黄土丘陵沟壑区林地水文生态效应

根据安塞水土保持试验站1993～2002年林地径流小区的降雨产流产沙的定位观测资料及2002年土壤含水量资料,分析了不同树种对坡面尺度降雨产流产沙及土壤水分的影响。结果表明:场降雨径流小区的产流量、产沙量与降雨量具有较好的相关性;多元回归分析表明,场降雨产流量和产沙量与降雨量和最大30min雨强的乘积呈正相关,与植被覆盖度呈负相关,场降雨产沙量回归方程复相关系数为0.253,各处理场降雨产流量回归方程复相关系数的变化范围为0.465～0.723,均达到了极显著的水平(P<0.01)。同时,各树种均具有良好的减流减沙功能,与农地相比,年均产流量和产沙量分别减少4.8%～52.9%和26.8%～86.0%;沙棘纯林及其混交林的减流减沙效益优于油松纯林。同时,沙棘纯林及其各混交林在造林初期就表现出良好的减流减沙效益,随着树龄的增长,其作用更加明显;而油松纯林在造林初期作用不明显,甚至出现产流量和产沙量大于农地的现象,但随着树龄的增长,减流减沙作用逐渐呈现并增大。沙棘纯林及其混交林30cm以下土壤含水量在整个生长季中均呈递减趋势,生长季初(4月份)土壤含水量最高,而生长季末(10月份)降到最低值。2002年沙棘纯林的...

Research on various factors influencing the moisture absorption property of sodium polyacrylate

Sodium polyacrylate was synthesized with acrylic acid as the monomer, and sodium bisulfate and ammonium persulfate as the initiator, by means of aqueous solution polymerization. The factors influencing the properties of moisture absorption, such as monomer concentration, dosage of initiator, and reaction temperature were systematically investigated. The experimental results indicate that the moisture-absorbing property of this polymer was better than other traditional material, such as silica gel, and molecular sieve. The best reaction condition and formula are based on the orthogonal experiment design. The optimum moisture absorbency of sodium polyacrylate reaches 1.01 g/g. The mathematical correlation of this polymer with various factors and moisture absorbency is obtained based on the multiple regression analysis. The moisture content intuitive analysis table shows that neutralization degree has the most significant influence on moisture absorbency, followed by monomer concentration and reaction temperature, while other factors have less influence.

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.

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.

Applications of generalized torsion angles in studies on quantitative structure-activity relationship

In this article, generalized torsion angles of derivatives of 1-[(2-hydroxyethoxy)methy1]-6(phenylthio)thymine(HEPT) were calculated, which include abundant three dimensional information of molecules. Molecular similarity matrix was built based on the calculated generalized torsion angles. These similarities were taken as the new variables, and the new variables were selected by using Leaps-and-Bounds regression analysis. Multiple regression analysis and neural networks were performed, and the satisfactory results were achieved by using the neural networks.

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.