New tools and resources in metabolomics: 2016–2017

Rapid advances in mass spectrometry (MS) and nuclear magnetic resonance (NMR)‐based platforms for metabolomics have led to an upsurge of data every single year. Newer high‐throughput platforms, hyphenated technologies, miniaturization, and tool kits in data acquisition efforts in metabolomics have led to additional challenges in metabolomics data pre‐processing, analysis, interpretation, and integration. Thanks to the informatics, statistics, and computational community, new resources continue to develop for metabolomics researchers. The purpose of this review is to provide a summary of the metabolomics tools, software, and databases that were developed or improved during 2016–2017, thus, enabling readers, developers, and researchers access to a succinct but thorough list of resources for further improvisation, implementation, and application in due course of time.     

Communication between calorimetric experiment and continuous data evaluation during the incomplete reaction run

The kinetic control of exothermic reactions plays an important role in chemical safety technology. Predictions of thermal explosions by runaway, e.g. redox reactions, poly reactions, and decompositions, are required in case of simple as well as of complex reactions. Activation parameters of chemical reactions are often stressed by systematic errors which are caused by failures in accuracy of measurement and calibration. The influence of systematic errors for some selected reactions has been investigated by the software package TA-kin. The coupling between continuous data evaluation software and the precision calorimeter ACTRON 5.0, including a safety scenario equipment, was established to test the validity of calculated runaway predictions under practical conditions. Measured data are applied for kinetic evaluations by nonlinear optimization methods in real time. In this way, the experimental investigations of reaction systems become possible beyond the point of no return without any danger for the laboratory.     

On a labeling problem in graphs

Motivated by applications in software programming, we consider the problem of covering a graph by a feasible labeling. Given an undirected graph G=(V,E), two positive integers k and t, and an alphabet Σ, a feasible labeling is defined as an assignment of a set L_v⊆Σ to each vertex v∈V, such that (i) |L_v|≤k for all v∈V and (ii) each label α∈Σ is used no more than t times. An edge e={i,j} is said to be covered by a feasible labeling if L_i∩L_j≠0?. G is said to be covered if there exists a feasible labeling that covers each edge e∈E.In general, we show that the problem of deciding whether or not a tree can be covered is strongly NP-complete. For k=2, t=3, we characterize the trees that can be covered and provide a linear time algorithm for solving the decision problem. For fixed t, we present a strongly polynomial algorithm that solves the decision problem; if a tree can be covered, then a corresponding feasible labeling can be obtained in time polynomial in k and the size of the tree. For general graphs, we give a strongly polynomial algorithm to resolve the covering problem for k=2, t=3.     

Optimal peeling order for pedigrees with incomplete genotypic information

The likelihood approach is common in linkage analysis of large extended pedigrees. Various peeling procedures, based on the conditional independence of separate parts of a pedigree, are typically used for likelihood calculations. A peeling order may significantly affect the complexity of such calculations, particularly for pedigrees with loops or when many pedigrees members have unknown genotypes. Several algorithms have been proposed to address this problem for pedigrees with loops. However, the problem has not been solved for pedigrees without loops until now. In this paper, we suggest a new graph theoretic algorithm for optimal selection of peeling order in zero-loop pedigrees with incomplete genotypic information. It is especially useful when multiple likelihood calculation is needed, for example, when genetic parameters are estimated or linkage with multiple marker loci is tested. The algorithm can be easily introduced into the existing software packages for linkage analysis based on the Elston-Stewart algorithm for likelihood calculation. The algorithm was implemented in a software package PedPeel, which is freely available at http://mga.bionet.nsc.ru/nlru/.     

差谱技术用于塑料焊接剂的结构鉴定

本文利用ＮＩＣＯＬＥＴ２０ＤＸＢ傅里叶变换红外光谱仪的差减光谱（差谱）软件对复杂混合物的光谱成功地进行了二次光谱图的差减，得到了很好的单一组分的红外光谱图，从而鉴定了塑料焊接剂主成分的结构。     

层次分析法在软件系统设计质量评价中的应用

本文提出了一个运用层次分析法对软件系统设计的质量进行评价的方法。该方法提高了对软件系统设计质量评价的有效性、科学性和可操作     

The Automatical Slotted-Line System Controlled with Micro-Computer IBM 80486

This paper reports an automatical slotted-lin system which has been developed by us. This system is controlled with IBM-PC 80486. Its software is designed with C Language. It can performs a variety of measurements such as high, medium and low SWR measurement, signal source SWR, attenuation, phase shift, scattering coefficient of two port network and dielectric constant measurement etc. rapily, exately and conveniently. In this paper, the hardware composition and software design are described. A series of typical measurement results of SWR at 30MM wave-band are given. This method is adaptable for MM-Wave band and other Micro-wave band.     

Group construction of covering arrays

A covering array t‐CA (n, k, g) is a k × n array on a set of g symbols with the property that in each t × n subarray, every t × 1 column appears at least once. This paper improves many of the best known upper bounds on n for covering arrays, 2‐CA (n, k, g) with g + 1 ≤ k ≤ 2g, for g = 3 · · · 12 by a construction which in many of these cases produces a 2‐CA (n, k, g) with n = k (g ? 1) + 1. The construction is an extension of an algebraic method used by Chateauneuf, Colbourn, and Kreher which uses an array and a group action on the array. © 2004 Wiley Periodicals, Inc. J Combin Designs 13: 70–77, 2005.     

Statistical software reliability prediction and its applicability based on mean time between failures

One of the most important issues for a development manager may be how to predict the reliability of a software system at an arbitrary testing time. In this paper, using the software failure-occurrence time data, we discuss a method of software reliability prediction based on software reliability growth models described by an NHPP (nonhomogeneous Poisson process). From the applied software reliability growth models, the conditional probability distribution of the time between software failures is derived, and its mean and median are obtained as reliability prediction measures. Finally, based on several numerical examples, we compare the performance between these measures from the view point of software reliability prediction in the testing phase.     

基于Developer/2000的软件开发管理系统的分析与设计

在分析了Ｄｅｖｅｌｏｐｅｒ／２０００源程序的基础上，给出基于其上的软件开发管理据结构、分析算法和功能实现途径，可以大大减少整理文档的工作量，提高软件的开发质量。