化学计量学-分光光度法测定饮料中的混合色素——推荐一个仪器分析实验

介绍一个将紫外-可见分光光度法与化学计量学法相结合的仪器分析实验,该实验在不经分离的情况下,同时测定市售饮料中柠檬黄、日落黄、胭脂红3种色素的含量。介绍了实验目的、原理、方法内容、教学效果,以及MATLAB软件的简单应用等。     

《化学计量学导论》评介

一部全面、系统地介绍化学计量学的著作——《化学计量学导论》(以下简称《导论》由湖南教育出版社出版了。该书是广大化学工作者学习、研究和运用化学计量学的一本具有重要价值的参考书,很值得推荐。     

化学计量学在锕系元素分析中的应用

锕系元素的化学性质相似,各元素的分离和分析都很困难,用传统的数据解析手段,难以实现各元素的同时、快速分析。化学计量学是一种高效、功能强大的数据解析方法,对于样品复杂,基体干扰严重以及多组分样品的分析具有独特优势。将化学计量学应用于锕系元素的分析中,利用数学分离代替化学分离,可直接对样品进行测定。化学计量学方法也可用来指导试样的科学采集,进行实验设计、仪器分析操作条件选择等。从吸收光谱、ICP–AES及放射性测量3个方面综述了化学计量学在锕系元素分析中的应用,阐明了化学计量学在锕系元素分析中的应用难点及发展前景。     

北欧化学计量学发展动态——第二届斯堪地那维亚化学计量学学术会议简况

第二届斯堪地那维亚化学计量学学术会议于1991年5月28—31日在挪威卑尔根市举行。斯堪地那维亚是化学计量学的发祥地,chemometrics一词源出于此地区,因此,斯堪地那维亚学派在化学计量学发展中占有重要地位,在该地区举办的化学计量学学术活动,为各国化学计量研究者所嘱日。来自斯堪地那维亚地区各国及美国、中国、英国、法国、加拿大、意大利、奥地利等共17个国家的一百多位研究与应用化学计量学方法的化学及其他科学工作者参加了会议。挪威化学会的化学计量学委员会及卑尔根大学是这次会议     

环境与形态分析的化学计量学研究：递推最优滤波与紫外光谱？…

借助光谱或波谱，电化学分析，色谱或电泳技术，系统研究了环境与形态分析化学计量学即化学计量学在环境与形态分析中的应用。本文将递推最优滤波与紫外光谱相结合，提出了一种多组分同时分析测定的新方法。     

化学计量学―光谱法在工农业生产中的应用

化学计量学是近几年发展迅速的化学量测方法。常用的化学计量学方法有小波变换、多元线性回归、偏最小二乘法、主成分分析、人工神经网络、遗传算法等。化学计量学方法与光谱法相结合广泛运用于工业生产、农业生产和环境监测等各个领域,体现出化学计量学在数据处理、信号解析等方面的重要作用。化学计量学―光谱法的建立为工、农业生产中多组分混合物的快速、准确测定及满足质量监控等要求提供了一条有效的途径。     

化学计量学界的一次盛会——中国第1届国际化学计量学会议(1stCCC′97)在湖南张家界召开

化学计量学界的一次盛会——中国第１届国际化学计量学会议（１ｓｔＣＣＣ′９７）在湖南张家界召开梁逸曾（湖南大学化学化工学院长沙４１００８２）甘峰（江西师范大学化学系南昌３３００２７）金秋十月，中国第１届国际化学计量学会议（１ｓｔＣＣＣ′９７）在风景如诗...     

病态分析体系有偏估计的研究

运用广义岭估计和Ｌｉｕｋｅｊｉａｎ提出的有偏估计，对病态分析体系进行了数值模拟和实际光度测定，结果表明，广义岭估计显优于最小二乘估计，Ｌｉｕｋｅｊｉａｎ法有功效，可和为解析病态分析体系的化学计量学方法。     

化学计量学及其发展概况

化学计量学(Chemometrics或Chemometry)的发展,经历了日趋成熟的过程,作为一门新兴学科,它是由数学、统计学、计算机技术与化学相结合的交叉科学,其诞生是科学技术发展及其相互交缘渗透的必然结果。化学计量学能有效地解决许多常规方法难于解决的复杂问题,因而受到化学家们的关注,同时也稳步走入化学教学的课堂。本文拟对化学计量学发展作一简要综述,介绍有关研究进展及应用概况。     

信息论与化学计量学

本文讨论了信息论在发展分析化学计量学中的意义和作用以及信息论在化学计量学中应用的一般规律和关系，总结了信息科学对化学计量学发展的贡献。     

Meeting reports: International conference on chemometrics in analytical chemistry

In the field of analytical chemistry, chemometrics has been defined as 'the chemical discipline which uses mathematical and statistical methods to achieve the aim of analytical chemistry, namely the obtention, in the optimal way, of relevant information about material systems'. There has been a tremendous growth of interest in the role of chemometrics in analytical chemistry in recent years and this has been reflected in the number of symposia devoted to the subject. Two meetings, held in Europe in September 1982, covered different aspects of chemometrics and some of the more significant points discussed are summarized in the reports below.     

化学计量学在电分析化学中的新进展

评述了化学计量学的各种方法,如主成分分析、偏最小二乘、小波分析、人工神经网络等在电分析化学中的进展,主要介绍了这些方法在电分析化学中的应用,并展望了化学计量学在电分析化学中的应用前景。     

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.     

化学计量学研究及其应用

本文介绍了化学计量学的产生、发展、研究内容及主要应用,对有关工作进行了评述。     

定量构效关系在化学计量学发展中的作用

介绍定量构效关系及其常用研究方法.叙述了化学计量学在我国近年来的发展,以及定量构效关系作为一门新兴的研究手段对现代化学尤其是化学计量学的发展所起的推动作用.     

Molecular challenges in modern chemometrics

Since the very beginning of the discipline, chemometrics has mainly focussed on analytical chemical problems such as calibration. With the growing importance of databases and applications in medicinal and computational chemistry, the domains of analytical chemistry and chemometrics have been enlarged significantly in recent years. Especially the relation between molecular structure and function has become of considerable interest. Despite the huge quantities of data that are available nowadays, it is often difficult to recognise and extract relevant chemical information for the problem at hand. One of the main obstacles is the definition of an appropriate representation of a molecule. Although a variety of different representations are used, none are generally applicable.

This paper focuses on the challenges that arise in the chemometrical analysis of molecular structures, the relation between structure and function and the relation between molecular representation and chemometrical modelling. Exciting opportunities for further research are illustrated using an example concerning the prediction of co-crystallisation behaviour for small organic molecules with cephalosporin antibiotics.     

过程分析化学的新进展

综述了国外过程分析化学（PAC）的最新进展,内容包括过程量测、传感器、化学计量学等,并展望了PAC的发展趋势。引用文献62篇。     

Analytical chemistry as an information science

The application of chemometrics to extract chemical information from analytical measurements will ensure that full advantage is taken of computerized instrumentation and that analytical chemistry evolves as a true information science.     

Photochemistry and chemometrics—An overview

Photochemistry has made significant contributions to our understanding of many important natural processes as well as the scientific discoveries of the man-made world. The measurements from such studies are often complex and may require advanced data interpretation with the use of multivariate or chemometrics methods. In general, such methods have been applied successfully for data display, classification, multivariate curve resolution and prediction in analytical chemistry, environmental chemistry, engineering, medical research and industry. However, in photochemistry, by comparison, applications of such multivariate approaches were found to be less frequent although a variety of methods have been used, especially with spectroscopic photochemical applications. The methods include Principal Component Analysis (PCA; data display), Partial Least Squares (PLS; prediction), Artificial Neural Networks (ANN; prediction) and several models for multivariate curve resolution related to Parallel Factor Analysis (PARAFAC; decomposition of complex responses). Applications of such methods are discussed in this overview and typical examples include photodegradation of herbicides, prediction of antibiotics in human fluids (fluorescence spectroscopy), non-destructive in- and on-line monitoring (near infrared spectroscopy) and fast-time resolution of spectroscopic signals from photochemical reactions. It is also quite clear from the literature that the scope of spectroscopic photochemistry was enhanced by the application of chemometrics.To highlight and encourage further applications of chemometrics in photochemistry, several additional chemometrics approaches are discussed using data collected by the authors. The use of a PCA biplot is illustrated with an analysis of a matrix containing data on the performance of photocatalysts developed for water splitting and hydrogen production. In addition, the applications of the Multi-Criteria Decision Making (MCDM) ranking methods and Fuzzy Clustering are demonstrated with an analysis of water quality data matrix. Other examples of topics include the application of simultaneous kinetic spectroscopic methods for prediction of pesticides, and the use of response fingerprinting approach for classification of medicinal preparations. In general, the overview endeavours to emphasise the advantages of chemometrics’ interpretation of multivariate photochemical data, and an Appendix of references and summaries of common and less usual chemometrics methods noted in this work, is provided.