Stochastic molecular descriptors for polymers. 4. Study of complex mixtures with topological indices of mass spectra spiral and star networks: The blood proteome case

The Quantitative Structure-Property Relationships (QSPRs) based on Graph or Network Theory are important for predicting the properties of polymeric systems. In the three previous papers of this series (Polymer 45 (2004) 3845-3853; Polymer 46 (2005) 2791-2798; and Polymer 46 (2005) 6461-6473) we focused on the uses of molecular graph parameters called topological indices (TIs) to link the structure of polymers with their biological properties. However, there has been little effort to extend these TIs to the study of complex mixtures of artificial polymers or biopolymers such as nucleic acids and proteins. In this sense, Blood Proteome (BP) is one of the most important and complex mixtures containing protein polymers. For instance, outcomes obtained by Mass Spectrometry (MS) analysis of BP are very useful for the early detection of diseases and drug-induced toxicities. Here, we use two Spiral and Star Network representations of the MS outcomes and defined a new type of TIs. The new TIs introduced here are the spectral moments (π_k) of the stochastic matrix associated to the Spiral graph and describe non-linear relationships between the different regions of the MS characteristic of BP. We used the MARCH-INSIDE approach to calculate the π_k(SN) of different BP samples and S2SNet to determine several Star graph TIs. In the second step, we develop the corresponding Quantitative Proteome-Property Relationship (QPPR) models using the Linear Discriminant Analysis (LDA). QPPRs are the analogues of QSPRs in the case of complex biopolymer mixtures. Specifically, the new QPPRs derived here may be used to detect drug-induced cardiac toxicities from BP samples. Different Machine Learning classification algorithms were used to fit the QPPRs based on π_k(SN), showing J48 decision tree classifier to have the best performance. These results suggest that the present approach captures important features of the complex biopolymers mixtures and opens new opportunities to the application of the idea supporting classic QSPRs in polymer sciences.     

Breakdown of oil films and formation of residual films

The breakdown processes of oil films under quasi-static loading have been investigated by using a newly developed steel-oil-mercury system. The relationship between the thickness and breakdown ratio of a hexadecane film is represented by a single master curve independently of the indentation speed, indentation load, and temperature. The master curve shows that the breakdown process of hexadecane includes two stages; one is the decrement of the thickness without breakdown and the other is the decrement of the thickness with a drastic progress of breakdown. By solving a small amount of fatty acid in hexadecane, the thickness increases and the breakdown ratio decreases noticeably; a multilayer residual film supporting normal load is formed between two metal surfaces. Experiments at different temperatures reveal a negative relationship between the temperature and thickness of residual film, which indicates that the residual film is organized by physical interaction rather than chemical interaction. At least under a lower concentration, the residual film appears to consist of not only fatty acid molecules but also hexadecane molecules.     

Comparison between photocatalytic ozonation and other oxidation processes for the removal of phenols from water

Photocatalytic ozonation (1O₃ + VUV + TiO₂), ozonation (O₃), catalytic ozonation (O₃ + TiO₂), ozone photolysis (O₃ + VUV), photocatalysis (TiO₂ + VUV) and photolysis (VUV) have been compared in terms of formation of intermediates, extent of, mineralization (TOC, COD, chloride, nitrate) and kinetics in the aqueous treatment of three phenols (phenol, p‐chlorophenol and p‐nitrophenol). In all cases, photocatalytic ozonation led to lower degradation times for chemical oxygen demand and total organic carbon removal. Intermediates formed were similar in the different oxidation systems with some exceptions. They can be classified into three different types: polyphenols (resorcinol, catechol, hydroquinone), unsaturated carboxylic acids (maleic and fumaric acids) and saturated carboxylic acids (glyoxylic, formic and oxalic acids). First order kinetic equations have been checked for the oxidation processes studied in the case of the parent compound. Rate constants of these systems have also been calculated. Copyright © 2005 Society of Chemical Industry     

Evaporation and Evolution of Suspended Solution Droplets at Atmospheric and Reduced Pressures

Thermal history and solute precipitation behavior of suspended solution droplets of sodium chloride (NaCl), magnesium sulphate (MgSO₄), and zirconium hydroxychloride (ZrO(OH)Cl) evaporating at atmospheric and reduced pressures are studied. Experimental measurements on the variation of droplet diameter, solution concentration, and temperature during the evaporation period are presented and discussed. The results of solute precipitation behavior in solution droplets observed under an optical microscope are displayed and discussed. Results indicate that reducing the pressure (∼ 33 kPa) results in a change in the solution droplet evaporation rate, but the thermal histories of a particular solution droplet are similar at the atmospheric and reduced pressures. At atmospheric and reduced pressures used in this study, the d² law for solution droplets is valid at early stages of the evaporation and before the solute precipitation initiates. Drying of MgSO₄ and ZrO(OH)Cl solution droplets results in the formation of spherical particles, whereas drying of spherical NaCl solution droplets results in the formation of cubic particles.     

川东地区长兴组缝洞型储层的识别

本文针对四川东部地区上二叠统长兴组(P_2~2)缝洞型储层的低孔、低渗及非均质性等特点,分析了影响这类储层识别的主要因素,提出了利用现有的地球物理测井手段定性识别储层的指标和定量综合识别储层的方法,这可望提高测试成功率。     

A method of estimating the standard gibbs free energy of formation

Standard Gibbs free energy of formation (ΔG_f⁰), an important property needed in design calculations has been estimated using molar refraction, R_M. The linear relationships derived between ΔG_f⁰ and R_M tested with the data on 8 series of hydrocarbons at 228 compounds yielded average deviations comparable to the methods cited in recent literature. The method can be used as an alternative to the existing ones, because of its simplicity combined with reasonable accuracy.     

Evidence of late palaeozoic thermalwater metallization in South Yongmei Depression

This paper discusses the seafloor thermalwater spout sedimentary activity in South Yongmei Depression according to the following evidences: the Yongmei region was in an extended tectonic environment of metaplateform and locally developed intracontinental rift aulacogen in company with the activity of rich alkali, high potassium volcanics of double-peak type. Several kinds of hydrothermal sedimentary rocks and the ore-bearing sedimentary formations of copper-polymetals, iron and manganese exist in this region with a zoning feature of the seafloor thermalwater spout sedimentation. Project supported by the Science Foundation of NECC for Returns Synopsis of the first author Wu Chengjian, associated professor, born in 1957, majoring in ore deposit and mineralgraphy.     

微机模拟处理pH络合滴定法研究——Ⅱ.终点确定方法和最佳实验条件模拟估计程序

本文利用简便的滴定过程模型,确立了微机模拟处理实验数据,方便、准确地求解络合滴定等当点的方法。设计了最佳实验条件模拟估计程序。该法测定Zn~(2+),Pb~(2+),Cu~(2+),Fe~(3+)结果的相对误差Δ<1％。pH=6-7时,测定Ca~(2+)的相对误差为-1.61％;σ<0.001mmol,(N=5)。     

油基钻井液的推广及循环利用

针对普通水基钻井液在钻进中强、强水敏性油藏时会造成储层污染、产量降低的问题,指出了油基钻井液在钻进该类油藏时的优势和其成本高、对生态环境有污染的缺点。为了大面积推广应用油基钻井液,重点介绍了油基钻井液的特性和稳定性影响因素,并通过室内评价证明了油基钻井液在油层保护中的良好效果,着重阐述了油基钻井液在王庄油田的现场应用情况,并探讨了油基钻井液的循环利用技术。研究结果表明,油基钻井液不仅具有良好的油层保护效果,而且具有较好的社会经济效益。