Chemometrics in pharmaceutical analysis: an introduction, review, and future perspectives

Chemometrics is the application of statistical and mathematical methods to analytical data to permit maximum collection and extraction of useful information. The utility of chemometric techniques as tools enabling multidimensional calibration of selected spectroscopic, electrochemical, and chromatographic methods is demonstrated. Application of this approach mainly for interpretation of UV-Vis and near-IR (NIR) spectra, as well as for data obtained by other instrumental methods, makes identification and quantitative analysis of active substances in complex mixtures possible, especially in the analysis of pharmaceutical preparations present in the market. Such analytical work is carried out by the use of advanced chemical instruments and data processing, which has led to a need for advanced methods to design experiments, calibrate instruments, and analyze the resulting data. The purpose of this review is to describe various chemometric methods in combination with UV-Vis spectrophotometry, NIR spectroscopy, fluorescence spectroscopy, electroanalysis, chromatographic separation, and flow-injection analysis for the analysis of drugs in pharmaceutical preparations. Theoretical and practical aspects are described with pharmaceutical examples of chemometric applications. This review will concentrate on gaining an understanding of how chemometrics can be useful in the modern analytical laboratory. A selection of the most challenging problems faced in pharmaceutical analysis is presented, the potential for chemometrics is considered, and some consequent implications for utilization are discussed. The reader can refer to the citations wherever appropriate.     

Chemometrics for material analysis

Chemometric methods are described that provide effective means to enhance the information of analytical methods in material analysis and to enable knowledge engineering tools to be applied within the field. Typical applications are outlined for depth-profile analysis, for pattern recognition on ceramic systems as well as for the utilization of expert systems.     

Chemometrics in chromatography

The impact of chemometrics in chromatography is presented. The development of systematic experiments is encouraged to exploit simultaneously the richness of teh chromatographic data and the possibilities of complementary data processing techniques.     

Chemometrics for the analysis of chromatographic data in metabolomics investigations

Metabolomics aims to better understand biological systems through the chemical analysis of an organism's metabolic profile. One common method of analysis is mass spectrometry preceded by chromatographic separations. Samples produced by metabolomics investigations can contain hundreds to thousands of compounds, which can put great strain on the instrumental analysis. In order to improve these analyses, the data analysis must not be overlooked. The ever‐evolving field of chemometrics provides many useful tools for the analysis of chromatographic data. These include methods for preprocessing data to extract a maximum amount of information from the data as well as pattern recognition in order to find the compounds that vary the most in relation to the perturbation to the biological system under study. This article aims to highlight and provide future outlooks on current chemometric methods for chromatographic‐based metabolomics investigations. Copyright © 2014 John Wiley & Sons, Ltd.     

分析化学计量学

本文是《分析试验室》第五篇“分析化学计量学”专题定期评述文章。评述了１９９７年１月至１９９８年１２月我国分析化学计量学的主要进展。内容涉及统计学与统计方法、试验设计与优化、分析信号处理、多元校正、化学模式识别、定量构效关系（ＱＳＡＲ）、数据库及专家系统、化学计量学教学等方面,共引用文献１６８篇。     

Chemometrics in near-infrared spectroscopy

Spectroscopy methods of chemical analysis are excellent for the application of chemometric methods, because the measurements at many different wavelengths provide inherently multivariate data. The chemist generally requires three categories of information from specimens under investigation: quantitative data, qualitative data, and fundamental information on the properties of the material. Spectroscopy has long been used for all three purposes; the recent application of chemometric algorithms has assisted greatly in these endeavors. Although there is some overlap, three chemometric methods correspond to the three types of information: multiple regression, discriminant analysis, and principal components analysis. The basis of these chemometric methods and some of their strengths and limitations in application to near-infrared spectroscopy are discussed.     

分析化学计量学

本文是《分析试验室》定期评述中“分析化学计量学”课题的第一篇评述文章,收集了1980年至1990年国内有关期刊和会议资料,对分析化学计量学在我国近10年来的发展概况作了评述,内容包括基础理论、试验、优化设计与优化方法、分析校正、分析信号处理、因子分析、化学模式识别、结构解析、库检索和计算机应用等。     

分析化学计量学

本文是《分析试验室》第四篇“分析化学计量”专题定期评述文章，对我国分析化学计量学领域在１９９５年１月至１９９６年１２月间的研究工作进行了较为全面的概括和评述，内容涉及统计学与统计方法，试验设计与优化，多元校正，分析信号处理，化学模式识别，模拟与数据库及人工智能等方面，收入文献２４２篇。