卤代化合物的碳—13化学位移模拟

用人工神经网络和多元回归方法对含２个碳的２１个卤代化合物的３５个化学位移进行计算机图像模拟，结果表明，人工神经网络方法优于多元回归方法，同时此种方法处理这类问题有明显的优势，波谱模拟技术在有机化合物结构解析中是非常有用的方法。     

人工神经网络及其在分析化学中的应用

人工神经网络是一种新兴的计算方法，有着广阔的发展前途，目前在分析化学领域已经有了多方面的应用。本文简要介绍了人工神经网络的原理及其在分析化学中的应用。     

镧对含锡、锑残余元素的34CrNi3Mo钢热塑性的改善作用

采用Gleeble-1500热模拟机测定了不同含量的残余元素锡、锑及稀土镧对低氧、低硫的34CrNi3Mo钢热塑性的影响;采用SEM及EDS手段研究了稀土镧对不同锡、锑含量的钢断裂方式的影响及在其中形成夹杂物的情况。结果表明,用稀土金属可以改善低氧、低硫钢中残余元素对钢性能的危害;镧可以和钢中较低含量的锑作用生成镧锑金属间化合物,并且发现了少量的镧锡金属间化合物。     

Establishing structure-property correlations and classification of base oils using statistical techniques and artificial neural networks

The present paper describes various classification techniques like cluster analysis, principal component (PC)/factor analysis to classify different types of base stocks. The API classification of base oils (Group I-III) has been compared to a more detailed NMR derived chemical compositional and molecular structural parameters based classification in order to point out the similarities of the base oils in the same group and the differences between the oils placed in different groups. The detailed compositional parameters have been generated using and nuclear magnetic resonance (NMR) spectroscopic methods. Further, oxidation stability, measured in terms of rotating bomb oxidation test (RBOT) life, of non-conventional base stocks and their blends with conventional base stocks, has been quantitatively correlated with their NMR and elemental (sulphur and nitrogen) data with the help of multiple linear regression (MLR) and artificial neural networks (ANN) techniques. The MLR based model developed using NMR and elemental data showed a high correlation between the ‘measured’ and ‘estimated’ RBOT values for both training (R=0.859) and validation (R=0.880) data sets. The ANN based model, developed using fewer number of input variables (only NMR data) also showed high correlation between the ‘measured’ and ‘estimated’ RBOT values for training (R=0.881), validation (R=0.860) and test (R=0.955) data sets.     

Irreversible deformation of macromolecular networks

Based upon a thermodynamical approach, the generalized Onsager type of relaxation of van der Waals networks is presented. By linearly and identically coupling the set hidden variables to the network, the memory function of the system can be related to the equilibrium strain-energy function. The relaxation behavior of real networks on stretching can quantitatively be described by means of a distribution of relaxation times known from small strain experiments. Some new and interesting conclusions are discussed as to how the macroscopically non-linear visco-elastic response might be interpreted.     

ANN原子参数法预报合金相晶型及晶格常数

运用人工神经网络方法，以二元合金组成元素的电子结构为基本特征，对二元合金相晶型作了区分，进一步对其晶格常数作了预报，结果令人满意。     

Simulation of aerated lagoon using artificial neural networks and multivariate regression techniques

The aim of this study was to develop an empirical model that provides accurate predictions of the biochemical oxygen demand of the output stream from the aerated lagoon at International Paper of Brazil, one of the major pulp and paper plants in Brazil. Predictive models were calculated from functional link neural networks (FLNNs), multiple linear regression, principal components regression, and partial least-squares regression (PLSR). Improvement in FLNN modeling capability was observed when the data were preprocessed using the PLSR technique. PLSR also proved to be a powerful linear regression technique for this problem, which presents operational data limitations.     

Three-dimensional structural features and the toxicity of aminobenzenes and phenols

There are many organic pollutants in the environment, such as polychlorinated biphenyl, polycyclic aromatic hydrocarbons, dichlorodiphenyl-trichloroethane (DDT), and polychlorinated naphthalene. These organic pollutants are persistent,liposoluble and easily cumulated in organism; consequently, the potential toxicity will be high. Risk assessment of industrial chemicals is currently carried out using scanty experimental data, because many of these chemicals have very little or no test data. S…     

氰氟草酯及其代谢物在稻田水、土壤和稻株中的残留分析方法

研究并建立了氰氟草酯及其 4种代谢物在稻田水、土壤及稻株中的残留分析方法。在同一色谱分析条件下 ,同时检测 5种化合物 ,样品前处理过程简单 ,方法准确可靠 ,灵敏度和准确度达到了农药残留检测的要求。氰氟草酯及 4种代谢物在上述样品中的最低检知浓度在 0 .0 2～ 0 .0 0 4mg kg之间 ,方法的添加回收率(0 .0 1～ 5mg kg)在 80 .2 %～ 1 0 1 .2 %之间