Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization

The Index of Ideality of Correlation (IIC) is a new criterion of the predictive potential for quantitative structure–property/activity relationships. The value of the IIC is a mathematical function sensitive to the value of the correlation coefficient and dispersion (expressed via mean absolute error). The IIC has been applied to develop QSAR models for skin sensitization achieving good predictive potential. The ‘ideal correlation’ is based on elementary fragments of simplified molecular input-line entry system (SMILES) and on the taking into account of the total numbers of nitrogen, oxygen, sulphur and phosphorus in the molecule.     

加速器控制系统及其进展

目前加速器控制系统普遍采用了分布式体系结构, 使用系统集成工具进行开发, 当前加速器界主流的系统集成工具有EPICS、TANGO和商业SCADA产品. 在硬件方面, FPGA、DSP芯片广泛地用于硬件模块中实现数字化控制, 嵌入式EPICS IOC智能控制器是当今研究的一个热点. 软件方面, 除系统集成工具之外, 各大实验室都建立了自己的软件开发环境, 对软件开发进行标准化管理, 其中开放的软件平台Eclips, Abeans活跃在控制系统软件开发中. 目前具有挑战性的课题是系统高可用性研究. 本文将介绍加速器控制系统及技术方面的现状和进展.     

偶极声波换能器振动特性计算

利用ANSYS有限元软件计算了声波测井中使用的偶极子换能器在不同机械边界条件下的振动模态和频率响应。计算结果显示,偶极子换能器在一定的频率范围内有多个振动模态,不同的机械边界条件不仅影响振动模态的个数而且还影响同一振动模态的谐振频率;从频率响应曲线上还可以看出此结构的偶极子换能器在做弯曲振动时的频带较窄,这对在不同地层井眼中进行的偶极子声波测井非常不利。通过多个不同主频的偶极子换能器组合工作可以从根本上拓宽偶极声波换能器的频带宽度。     

一种低成本线阵CCD驱动与数据采集处理系统的研究

探索了一种在低成本下实现线阵CCD输出信号快速采集以及与PC通信的方法。讨论了线阵CCD系统的整体结构及工作流程。采用VHDL语言编写了驱动程序,实现了CCD的正确工作。利用DSP实现了对下位CCD的控制,在控制程序中利用"乒乓原理"实现了线阵CCD的数据采集,并同时给PC快速上传数据。基于Visual C++6.0平台编写了PC机控制软件,实现了对硬件电路的控制和对CCD输出信号的分析处理。     

干涉条纹大数计数软件新方法及其实现

提出了一种根据干涉条纹信号过上升沿与下降沿阈值计数的异同及其起始和结束位置幅值判断的软件大数计数新方法,解决了在干涉条纹信号开始和结束位置可能出现±1计数误差的问题,进行了实现新计数方法的干涉测量实验。实验结果表明了该软件大数计数新方法的正确性。     

Origin7．5软件在大学物理综合设计性实验教学中的应用探讨

本文采用origin7．5软件对大学物理综合设计性实验数据的处理进行了探讨。实验结果揭示出了热敏电阻温度特性、光敏电阻伏安特性和光照特性。     

A Dynamic Anomaly Detection Approach Based on Permutation Entropy for Predicting Aging-Related Failures

Software aging is a phenomenon referring to the performance degradation of a long-running software system. This phenomenon is an accumulative process during execution, which will gradually lead the system from a normal state to a failure-prone state. It is a crucial challenge for system reliability to predict the Aging-Related Failures (ARFs) accurately. In this paper, permutation entropy (PE) is modified to Multidimensional Multi-scale Permutation Entropy (MMPE) as a novel aging indicator to detect performance anomalies, since MMPE is sensitive to dynamic state changes. An experiment is set on the distributed database system Voldemort, and MMPE is calculated based on the collected performance metrics during execution. Finally, based on MMPE, a failure prediction model using the machine learning method to reveal the anomalies is presented, which can predict failures with high accuracy.     

金属导体电阻温度系数实验数据处理方法的比较

基于金属导体电阻温度系数实验数据的特点,我们采用三种不同的数据处理方法:逐差法、最小二乘法和Origin绘图,对实验数据进行了分析处理,并且将三种方法在处理实验数据时的特点做了对比分析。根据我们的分析发现,将Origin应用到大学物理实验教学的数据处理中,不仅能够简单、快捷地完成数据的统计、分析和曲线拟合,而且有利于帮助学生掌握物理规律,更好地提高物理实验教学的效果。     

DIOPTAS: a program for reduction of two-dimensional X-ray diffraction data and data exploration

The amount of data collected during synchrotron X-ray diffraction (XRD) experiments is constantly increasing. Most of the time, the data are collected with image detectors, which necessitates the use of image reduction/integration routines to extract structural information from measured XRD patterns. This step turns out to be a bottleneck in the data processing procedure due to a lack of suitable software packages. In particular, fast-running synchrotron experiments require online data reduction and analysis in real time so that experimental parameters can be adjusted interactively. Dioptas is a Python-based program for on-the-fly data processing and exploration of two-dimensional X-ray diffraction area detector data, specifically designed for the large amount of data collected at XRD beamlines at synchrotrons. Its fast data reduction algorithm and graphical data exploration capabilities make it ideal for online data processing during XRD experiments and batch post-processing of large numbers of images.     

Some physico-chemical characteristics of amino-acid derivatives containing rest of 1,2,4-triazole-3,4-di-substituted with potential antitumoral activity

Abstract

Dipeptide derivatives from p-aminobenzoyl-phenylglycine and p-aminobenzoyl-phenylalanine were grafted on 1,2,4-triazole heterocycle in order to get new substances with potential biological activity. The compounds synthetized and characterized in this paper have a structure that fits in the antimetabolites category, products used to treat malignant tumors. The presence of several bioactive groups in the same molecule permits us to study the chemical structure - biological activity correlation based on computational analyses using SPARTAN’14 software. Some correlations between the molecular parameters established with Spartan’14 software are evidenced in this paper.