A short history of chemometrics: a personal view

This article traces chemometrics back to its origins in scientific computing in the 1960s. Its development is compared in other computational disciplines such as bioinformatics. The change in geographical origins of papers published in the core chemometrics literature is discussed. It is concluded that the level of core activities in this area has hardly changed over several decades, whilst there has been a significant expansion in non‐expert users of packages over this period. It is estimated that around 2% of people encountering chemometrics in their research can be considered real experts. The problems of non‐experts using chemometrics methods with limited knowledge of the statistical fundamentals are explored. The contrasting development of chemometrics compared with, for example, computational chemistry and bioinformatics, is interpreted in terms of the changing financial pressures on research over its key developmental phase, as illustrated by the change in academic finance in the UK over the past 50 years. Copyright © 2014 John Wiley & Sons, Ltd.     

非经典碳正离子简介

非经典碳正离子作为一种特殊的反应中间体,具有重要的理论和实际研究的意义。本文以碳正离子理论的发展为主线,以历史上非经典碳正离子(特别是降冰片基正离子)之争为中心,简要综述了Winstein、Brown和Olah三人的观点,并结合最新进展进行评述。此外,还对除降冰片基正离子之外的非经典碳正离子进行了适当的讨论。     

A Highly Sensitive Kinetic Spectrophotometric System and Its Analytical Potential for Chromatographic Detection of Metal Ions

Micelles,microemulsions.vesicles,etc.,areorganicmicroheterogeneousmedia.Useofthesemediainanalyticalreactionsfordevelopingnewkinetic-baseddeterminationsorimprovingpreviouslyestablishedkineticmethodshasbeenreported"2.Inrecentyears,amixedmicellarmediumc...     

Endogenous Opening Policy and Nonlinear Economic Development—Physical Capital,Human Capital and Economic Structure

This paper is concerned with nonlinear issues in economic development. We suggest a model of dynamic interdependence of economic development, openness and human capital accumulation. The model provides some insights into complex of modernization of mainland China. We show conditions under which the dynamic system exhibits multiple equilibria, limit cycles or catastrophes.     

中外零售商中国市场互动关系的演化博弈分析——以大商与沃尔玛为例

在经济全球化大背景下,中外零售企业长期共存、共同发展的局面将会是中国零售市场的现实状况.对中外零售商的互动博弈进行深入剖析,将有助于更好地把握中外零售商的竞争态势,制定促进本土零售商持续发展的合理战略.基于演化博弈论构建模型,并以大商集团和沃尔玛为例,尝试性地对中外零售商之间的互动关系进行了分析,从而得出结论:中外零售商之间存在着较为复杂的互动关系,双方是合作还是竞争取决于市场环境、合作成本、合作收益以及各自的发展战略等多方面因素.     

Multi-objective decision analysis for competence-oriented project portfolio selection

This paper develops a multi-objective optimization model for project portfolio selection taking employee competencies and their evolution into account. The objectives can include economic gains as well as gains expressed in terms of aggregated competence increments according to pre-defined profiles. In order to determine Pareto-optimal solutions, the overall problem is decomposed into a master problem addressing the portfolio selection itself, and a slave problem dealing with a suitable assignment of personnel to the work packages of the selected projects over time. We provide an asymptotic approximation of the problem by a linearized formulation, which allows an efficient and exact solution of the slave problem. For the solution of the master problem, we compare the multi-objective metaheuristics NSGA-II and P-ACO. Experimental results both for synthetically generated test instances and for real-world test instances, based on an application case from the E-Commerce Competence Center Austria, are presented.     

A sensitive, rapid ferricyanide-mediated toxicity bioassay developed using Escherichia coli

A need for rapid toxicity techniques has seen recent research into developing new microbiological assays and characterising their toxicity responses using a range of substances. A microbiological bioassay that determines changes in ferricyanide-mediated respiration for toxicity measurement (FM-TOX) shows particular promise. The development and optimisation of an improved FM-TOX method, incorporating novel features, is described using Escherichia coli as the biocatalyst. Omission of an exogenous carbon source, used in previously described FM-TOX assays, substantially improves the assay sensitivity. In addition, the development of a two-step procedure (toxicant exposure followed by determination of microbial respiratory activity) was found to enhance the inhibition of E. coli by 3,5-dichlorophenol and four other toxicants, compared to single-step procedures. Other assay parameters, such as the ferricyanide concentration, exposure times and optical density of the biocatalyst were also optimised, sometimes based on practical aspects. Toxicity tests were carried out using the adopted technique on both organic and inorganic toxicants, with classic sigmoid-shaped dose-response curves observed, as well as some non-standard responses. IC₅₀ data is presented for a number of common toxicants. The optimised assay provides a good foundation for further toxicity testing using E. coli, as well as the potential for expanding the technique to utilise other bacteria with complementary toxicity responses, thereby allowing use of the assay in a range of applications.     

Recent advances in clinical microdialysis

Clinical microdialysis (MD) is a minimally invasive sampling technique that offers selective in-vivo measurement of free, active drug or biomolecule concentrations in human tissues and organs. From a regulatory perspective, MD can thus be seen as a suitable scientific tool that meets regulatory requirements for the study of tissue distribution or bioequivalence during drug development. From a clinical perspective, the use of MD in different applications has shown the potential to rationalize drug-dosing regimens and to influence clinical decision-making, although validation and correlation of MD-derived results with clinical response are required to promote routine clinical use of the technique. From an analytical perspective, highly sensitive analytical systems have increasingly become available for MD-sample analysis, and these have further improved the quality and the power of MD-derived information. Given the constant development in recent years, MD data might become an important part of new drug submissions and clinical treatment algorithms, and might positively influence patient benefit in the future.