Determination of thermodynamic acidity constants and limiting ionic mobilities of weak electrolytes by capillary electrophoresis using a new free software AnglerFish

Thermodynamic acidity constants (acid or acid-base dissociation constants, sometimes called also as ionization constants) and limiting ionic mobilities (both of them at defined temperature, usually 25°C) are the fundamental physicochemical characteristics of a weak electrolyte, that is, weak acid or weak base or ampholyte. We introduce a novel method for determining the data of a weak electrolyte by the nonlinear regression of effective electrophoretic mobility versus buffer composition dependence when measured in a set of BGEs with various pH. To correct the experimental data for zero ionic strength we use the extended Debye-Hückel model and Onsager-Fuoss law with no simplifications. Contrary to contemporary approaches, the nonlinear regression is performed on limiting mobility data calculated by PeakMaster's correction engine, not on the raw experimental mobility data. Therefore, there is no requirement to perform all measurements at a constant ionic strength of the set of BGEs. We devised the computer program AnglerFish that performs the necessary calculations in a user-friendly fashion. All thermodynamic pKa values and limiting electrophoretic mobilities for arbitrarily charged substances having any number of ionic forms are calculated by one fit. The user input consists of the buffer composition of the set of BGEs and experimentally measured effective mobilities of the inspected weak electrolyte.     

Post-optimization of Py-GC/MS data: A case study using a new digital chemical noise reduction filter (NOISERA) to enhance the data quality utilizing OpenChrom mass spectrometric software

Noise is a known drawback in the mass spectrometric analysis of chromatographic data. Different techniques exist to avoid or to remove noise before and after data acquisition. Noise occurs in two different types, electronic and chemical. The former can be lowered by applying smoothing filters. The latter needs more sophisticated methods since the distinction between chemical noise and real chromatographic data is not straightforward. Several approaches have been published with different scopes and algorithms. This work describes a new algorithm (NOISERA - Noise Reduction Algorithm) for a dynamic reduction of chemical noise in mass spectrometric, chromatographic data of nominal mass resolution. It offers an approach to detect and to reduce chemical noise with a minimum of required user interaction and adjustments. Due to the assumption, that chemical noise varies in its intensity and is dependent of the time, the algorithm tries to calculate and reduce noise locally along the retention time axis. Electronic noise will not be covered by the presented algorithm. It can be reduced by applying further filters, since OpenChrom provides methods for smoothing.The presented algorithm NOISERA is capable of reducing noise with minimal user interaction. It combines existing ideas and extends them to achieve a parameter-free chemical noise detection and reduction. NOISERA improves the signal-to-noise ratio of peaks, but as a drawback of all chemical noise filters, it tends to remove either too much, respectively, not enough data from chromatograms than necessary. That is why the algorithm should not be used without supervision of an analyst. The noise reduction filter NOISERA is available as a plug-in for OpenChrom and is released under the Eclipse Public License 1.0 (EPL). OpenChrom is available free of charge at http://www.openchrom.net. The noise reduction algorithm NOISERA is included in the latest OpenChrom release.     

Stochastic modelling and analysis of mobility models for intelligent software defined internet of vehicles

Data traffic forwarding and network optimization is essential to effective congestion management in software-defined vehicular networks, and it is necessary for software-defined vehicle networks (SDVN). SDVN is needed to optimize connection performance and network controls in dense and sparse networks to govern data flow between nodes as effectively as possible. Intelligent software-defined internet of vehicles (iSDIoVs) has recently emerged as a potential technology for future vehicular networks. It manages the vehicular ad hoc networks systematically. The link connection of moving vehicles from the central SDN controller may fail. It impacts the efficiency and communication performance because of the lack of connection between vehicles and infrastructure (V2I). The researchers have analyzed the network performance and mobility models in a dense and sparse network to maximize network performance by iSDIoVs. By integrating heterogeneous systems such as IEEE 802.11p and cellular networks into vehicular ad-hoc networks, it is possible to reduce buffer occupancy in iSDIoV and control the mobility and delay bound analysis in V2V communication. The SDN will provide flexibility and reliability to the vehicular networks. An SDN controller manages the data flow in the vehicular network and controls the flow matching rules in the control plane. The iSDIoV and queuing models improve the response time and resource utilization and enhance the network complexity analysis for traffic management services.     

Extending Petri net to reduce control strategies of railway interlocking system

In our previous articles we gave step by step refinement process towards the development of safety properties of moving block interlocking system (MBRIS). The refinement process started from abstraction to fuzzy based safety properties using Z and then fuzzy multi agent specification language. However, one dimensional control of train passing through a switch and level crossing were not discussed. This paper reduces the existing two dimensional controls along the switch and level crossing to one dimensional for shifting it to a train only. For example, in the existing model the train movement along components switches and level crossings depends on both the train and components control. Whereas, in one dimensional control train is the only authority to control a switch and level crossing required for its desired operation. For this reduction, concurrent and mobile agent concepts are required. Therefore, we integrate mobile agent concepts with Petri nets to develop the mobile Petri net (MPN) a new class of PNs. This supports both mobility and concurrency. Further, we prove that the collection of different MPNs in a connected network is a PN. This proof allowed us to use the properties of PN to verify the system. Finally, we use MPN to model the safety properties of MBRIS along the switch and level crossing. This provides one dimensional control to a train along a switch and level crossing which increases the safety of the railway interlocking system. Moreover, we use reachability graph (RG) to verify the switch and level crossing models.     

聚变装置全域监控集成通用框架的设计与研究

为简化实验物理和工业控制系统(EPICS)在 HL-2M 装置的部署和使用,基于 Web 技术设计了一个 用于聚变装置全域监控集成的通用软件框架。软件框架的主体包含以 EPICS 的控制反转(IOC)为核心的底层基础 设施,基于 EPICS Archiver Appliance 的归档存储服务器以及 Web 应用程序三个部分。利用此框架,在聚变装置 各子系统上快速部署全域监控集成的基础设施,并通过 Web 网页进行统一的配置和管理。软件框架已经在 HL-2A 装置的若干子系统上成功进行了测试,能够满足目前监控集成的基本需求。     

Various Software Packages for Analysis of Nuclear Magnetic Resonance Spectroscopic Data

The magnetic resonance spectroscopy (MRS)results are greatly influenced by reconstruction of the spectrum and quantitative analysis.Because of this requirement a number of programs dedicated to MRS data analysis were developed.The selection and use of appropriate software is crucial not only in clinical proce-dures,but also while carrying out scientific research.The choice of the software to suit the user's needs should be based on the analysis of the functionality of the program.It is particularly important from the user's viewpoint to identify what data can be loaded and processed in the program.The specific programs allow the user different degree of control over analysis parameters.Moreover,the programs for MRS data analysis differ in terms of the applied signal processing algorithms.The aim of this work,therefore,is to review available packages designed for MRS data analysis,taking into account their capabilities and limitations.     

关于武器装备软件问题产生原因分析

为了提高武器装备软件工程化水平,在对武器装备设计定型软件测评工作中发现的软件问题进行分析、归纳的基础上,总结提出了武器装备软件问题产生的7种可能原因：装备软件指标可操作性差、软件需求分析不充分、软件设计说明内容不详实、软件编程不规范、软件文档评审不严谨、软件研制单位内部软件测试不落实、软件研制过程的软件工程化管理水平不高,阐述了武器装备软件问题产生原因的各种表现,并通过具体软件问题实例对每一个软件问题产生原因进行了进一步的说明,这对从根本上减少或避免装备软件问题的产生具有促进作用。     

1H‐ und 13C‐NMR‐Spektroskopie

The present state of the routine 1D ¹H‐ and ¹³C‐NMR spectroscopy is reported. After a short introduction into the basic theory the current spectrometer and software systems are discussed. Using an example from natural product chemistry the procedures during the analysis of the NMR spectra are explained.