水文自动测报系统的体系结构研究

研究了水文自动测报系统的层次和借分和网络互连。在此基础上,仿照“物理构成”和“逻辑构成”分开的原则,建立了多媒体通信网络的水文自动测报系统的“逻辑构成”体系结构。即多媒体通信网络化的水文自动测报系统的体系结构参考模式,简称ＨＤＡＳ－ＲＭ。     

可动态维护的软件体系结构

将软件维护的方法和技术划分为方法级、源代码级和目标代码级等３个层次,并给出了可在目标代码级支持软件动态维护的软件的体系结构。     

一种单片机应用系统中I／O接口配置及实现方法

从研制开发产品的角度,通过典型的实例,分析讨论单片机应用系统中Ｉ／Ｏ接口的配置及实现方法。     

多媒体通信是信息时代的一大技术特征

本文就几年来从事图象与多媒体通信技术研究开发的经历,首先回顾了近二十年来信息技术的进程及不同阶段发展的主要标志,从信息化社会开始进入多媒体时代的高度比较规范和系统地介绍了多媒体及多媒体通信概念、关键技术及其发展动态和社会应用前景。其中涉及从事国家高科技规划＂８６３＂项目研究及其主要成果的内容概括,企图对读者系统了解多媒体通信及其时代意义有所帮助。     

Error estimation in peak‐shape analysis of XPS core‐level spectra using UNIFIT 2003: how significant are the results of peak fits?

An error analysis for numerically evaluating random uncertainties in x‐ray photoelectron spectroscopy has been implemented in version 2003 of the spectra treatment and analysis software UNIFIT in order to improve the understanding of the statistical basis and the reliability of the model parameters for photoelectron spectra. The theoretical basis as well as two approaches to obtain error limits of the fit parameters have been considered. Several test spectra have been analysed and discussed. A representative example has been chosen to demonstrate the relevance of the error estimation for practical surface analysis. Suggestions for the minimization of errors in the peak‐fitting procedures are presented. Copyright © 2004 John Wiley & Sons, Ltd.     

Optimization of a GFAAS method for determination of total inorganic arsenic in drinking water

The new 10 μg l⁻¹ arsenic standard in drinking water has been a spur to the search for reliable routine analytical methods with a limit of detection at the μg l⁻¹ level. These methods also need to be easy to handle due to the routine analyses that are required in drinking water monitoring. Graphite furnace atomic absorption spectrometry (GFAAS) meets these requirements, but the limit of detection is generally too high except for methods using a pre-concentration or separation step. The use of a high-intensity boosted discharge hollow-cathode lamp decreases the baseline noise level and therefore allows a lower limit of detection. The temperature program, chemical matrix modifier and thermal stabilizer additives were optimized for total inorganic arsenic determination with GFAAS, without preliminary treatment. The optimal furnace program was validated with a proprietary software. The limit of detection was 0.26 μg As l⁻¹ for a sample volume of 16 μl corresponding to 4.2 pg As. This attractive technique is rapid as 20 samples can be analysed per hour. This method was validated with arsenic reference solutions. Its applicability was verified with artificial and natural groundwaters. Recoveries from 91 to 105% with relative standard deviation <5% can be easily achieved. The effect of interfering anions and cations commonly found in groundwater was studied. Only phosphates and silicates (respectively at 4 and 20 mg l⁻¹) lead to significant interferences in the determination of total inorganic arsenic at 4 μg l⁻¹.     

The index of ideality of correlation: improvement of models for toxicity to algae

Toxicity to algae is important characteristic of substances from ecologic point of view. The CORAL software (http://www.insilico.eu/coral) gives possibility to build up model of toxicity to algae using data on the molecular architecture and experimental toxicity, without additional data on physicochemical and/or biochemical parameters. Considerable improvement of the model is observed in the case of using the index of ideality of correlation (IIC) in the role of additional criterion of predictive potential. The IIC is calculated with using of the correlation coefficient between experimental and calculated values of endpoint for the calibration set, with taking into account the positive and negative dispersions between experimental and calculated values. The best model calculated with use the IIC is characterized (the validation set) by n?=?50, r²?=?0.947, RMSE?=?0.401 whereas, model calculated without use the IIC is characterized by n?=?50, r²?=?0.805, and RMSE?=?0.539. The suggested models are built up in accordance to five OECD principles.

     

GROMACS: fast, flexible, and free

This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, originates from a parallel hardware project, and is well suited for parallelization on processor clusters. By careful optimization of neighbor searching and of inner loop performance, GROMACS is a very fast program for molecular dynamics simulation. It does not have a force field of its own, but is compatible with GROMOS, OPLS, AMBER, and ENCAD force fields. In addition, it can handle polarizable shell models and flexible constraints. The program is versatile, as force routines can be added by the user, tabulated functions can be specified, and analyses can be easily customized. Nonequilibrium dynamics and free energy determinations are incorporated. Interfaces with popular quantum-chemical packages (MOPAC, GAMES-UK, GAUSSIAN) are provided to perform mixed MM/QM simulations. The package includes about 100 utility and analysis programs. GROMACS is in the public domain and distributed (with source code and documentation) under the GNU General Public License. It is maintained by a group of developers from the Universities of Groningen, Uppsala, and Stockholm, and the Max Planck Institute for Polymer Research in Mainz. Its Web site is http://www.gromacs.org.