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.

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.

东北地区蒙古栎林的群落学特征及物种多样性

根据野外样地调查方法取得数据，我对样地资料进行了以下几方面的分析。根据吴征镒、王荷生区系分析方法，分析了东北地区蒙古栎群落中261种维管植物的区系成分，还分别分析了蒙古栎群落的乔木层、灌木层、草本层以及层间植物的区系成分。比较了东北地区的10个地点和河北省1个地点的蒙古栎群落物种所在属的分布区类型，计算了温带属与热带属（T／R）的比值，并给出了T／R值、纬度和海拔三者关系的回归方程。最后对这种分布格局产生的原因进行了解释。分析了东北地区10个地点蒙古栎群落中290个维管植物的生活型，发现东北地区蒙古栎群落物种的生活型以地面芽最多，同时本文对地下芽、地面芽与纬度、海拔的关系进行了回归分析。根据Raunkiaer系统，分析了蒙古栎群落中337种维管植物的叶型，发现蒙古栎群落植物以小型叶为主，并分析了叶的边缘状况，全缘叶占22.3％。还分别分析了群落乔木、灌木和草本的叶型及叶缘状况。分析了13个地点蒙古栎群落物种相似性与两地之间距离的关系。 比较了丰林自然保护区三个不同年龄林（64年、100年和270年）物种多样性特征。对黑龙江省七个地点的蒙古栎林的更新特点的分析，蒙古栎林可划分为不同特点的蒙古栎林型，即蒙古栎纯林、蒙古栎桦林林、蒙古栎落叶松林、蒙古栎槭树林、蒙古栎红松林和蒙古栎红松混交林等。 比较了13个地点蒙古栎群落的物种丰富度、Simpson指数、PIE指数、Shannon指数和Pielou指数。并对蒙古栎群落和核桃揪群落、蒙古栎群落和长白落叶松群落、蒙古栎群落和杂灌丛群落及其交错带进行了研究。采用点样地法对五个地点蒙古栎的邻体多样性进行了研究，用物种共同出现百分率测定了4个地点的蒙古栎与其伴生种的种间联结值（PC值），并引入了LS值方法（即相邻物种的平均个体数目），对4个地点蒙古栎群落在不同的环境因子下物种多样性的进行了比较。

Distribution of CCR2-64I and SDF1-3 ' A alleles and HIV status in 7 ethnic populations of Cameroon

Limited information is available on the prevalence among rural Africans of host genetic polymorphisms conferring resistance to HIV-1 infection or slowing HIV disease progression.We report the allelic frequencies of the AIDS-related polymorphisms CCR2-64I, SDF1-3#A, and CCR5-D32 in 321 volunteers from 7 ethnic groups in Cameroon. Allelic frequencies differed among the 7 ethnic groups, ranging from 10.8% to 31.3% for CCR2-64I and 0.0% to 7.1% for SDF1-3#A. No CCR5-D32 alleles were found. HIV seroprevalence was 6.9% in the total population and peaked at younger ages in girls and women than in boys and men. Among 15- to 54-year-olds, HIV seroprevalence varied from 2.0% to 11.1% among the village populations. Conditional logistic regression analysis using data from boys and men aged 15 to 54 years showed the number of CCR2-64I alleles to be a significant risk factor for HIV seropositivity (odds ratio per allele adjusted for age and matched on ethnic group = 6.3, 95% confidence interval: 1.3–30.3); this association was not found in women. The findings are consistent with the hypothesis that CCR2-64I alleles may delay HIV disease progression without affecting susceptibility to infection among men. We did not observe this relation among women, and other factors, such as multiple pregnancies or maternal stressors (eg, breastfeeding), may have masked any protective effect of CCR2-64I alleles. Further study of this issue among women is warranted. SDF1-3#A did not differ between HIV-seropositive and HIV-seronegative individuals but wasassociated with increasing age among HIV-seronegative women, suggesting a protective effect against HIV-1 infection.

Relationships between Testate Amoebae Assemblages (Protozoa) and Geographic Factors in Yunnan Plateau Lakes, China

Knowledge of the effect of geographic factors on the assemblages of protozoan testate amoebae is still limited, despite there having been a number of studies on this fauna. We applied statistical analyses to data on the distribution of testate amoebae from nine major lakes in the Yunnan Plateau, southwest China. Cluster analysis, based on community structure, separated the lakes into two groups - the oligotrophic/mesotrophic lakes and the hypercutrophic lakes - confirming the idea that the testate amoebae assemblages in lakes are closely related to the trophic status. Additionally, within the oligotrophic/mesotrophic lakes, there was distinct geographic clustering. Linear regression analysis and the Mantel test both revealed that similarity of species composition decreased with increasing geographic distance among the oligotrophic/mesotrophic lakes.

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.

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.