In the book "Chemometrics in practical applications", various practical applications of chemometric methods in chemistry, biochemistry and chemical technology are presented, and selected chemometric methods are described in tutorial style. The book contains 14 independent chapters and is devoted to filling the gap between textbooks on multivariate data analysis and research journals on chemometrics and chemoinformatics.
Chemometrics: Data Treatment and Applications demonstrates the best practices for treating real-world analytical instrument data and how to apply chemometrics to this data. Rather than focusing on the mathematical theory involved in chemometrics, this book is meant for the industrial chemist, and academics and advanced students that want to use chemometrics in practice. Case studies on several applications are presented. Unlike existing literature, this book focuses on best practices, practical realities, and challenges when treating data, rather than on the mathematical theory. It also provides basic information on chemometrics, several chapters on how to treat, and the best practices used to treat, data from different analytical instruments, as well as case studies and uses of chemometrics in different fields. The book is written primarily for analytic chemists as practitioners in analytical laboratories and other industries. It will also be useful to academics and graduate, masters and postdoc students chiefly working in analytical chemistry who want to improve the practical aspects of their research activities. - Presents topical and important chapters for the most-used analytical instruments - Focuses on practical issues in the implementation of chemometrics - Examines advances in the application of chemometrics in several fields - Includes frank perspectives on what works well for the data of a certain analytical instrument given the multiple choices of mathematical models and protocols that can be applied - Covered protocols are heavily illustrated with case studies showing their potential use and the advances in chemometrics
The first edition of this book was a first book for atomic spectroscopists to present the basic principles of experimental designs, optimization and multivariate regression. Multivariate regression is a valuable statistical method for handling complex problems (such as spectral and chemical interferences) which arise during atomic spectrometry. However, the technique is underused as most spectroscopists do not have time to study the often complex literature on the subject. This practical introduction uses conceptual explanations and worked examples to give readers a clear understanding of the technique. Mathematics is kept to a minimum but, when required, is kept at a basic level. Practical considerations, interpretations and troubleshooting are emphasized and literature surveys are included to guide the reader to further work. The same dataset is used for all chapters dealing with calibration to demonstrate the differences between the different methodologies. Readers will learn how to handle spectral and chemical interferences in atomic spectrometry in a new, more efficient and cost-effective way.
Chemometrics is the application of mathematics and statistics to chemical data in order to design or select optimal experimental procedures, to provide maximum relevant information, and to obtain knowledge about systems under study. This chemical discipline has constantly developed to become a mature field of Analytical Chemistry after its inception in the 1970s. The utility and versatility of chemometric techniques enable spectroscopists to perform multidimensional classification and/or calibration of spectral data that make identification and quantification of analytes in complex mixtures possible.Wavelets are mathematical functions that cut up data into different frequency components, and then study each component with a resolution matched to its scale. They are now being adapted for a vast number of signal processing due to their unprecedented success in terms of asymptotic optimality, spatial adaptivity and computational efficiency. In analytical chemistry, they have increasingly shown great applicability and have been preferred over existing signal processing algorithms in noise removal, resolution enhancement, data compression and chemometrics modeling in chemical studies.The aim of this Research Topic is to present state-of-the-art applications of chemometrics, in the field of spectroscopy, with special attention to the use of wavelet transform. Both reviews and original research articles on pharmaceutical and biomedical analysis are welcome in the specialty section Analytical Chemistry.
One of the challenges facing the world is feeding the ever-increasing population, with food security being a growing 21st century problem. This stresses the need for coordinated international systems to prevent and mitigate food fraud in global food supply chains. Food fraud, which is usually financially motivated, has significant consequences including unfair competition, major damage to markets and organizations, loss of consumer confidence, and it raises food safety issues. A shift toward a more plant-based diet can be endorsed to promote sustainability but also to improve public health and minimize animal suffering. The aim of this book is to deal with issues related to authenticity and chemometrics of the most important food products of plant origin, such as cereals, nuts, legumes, table olives and olive oil, coffee, tea, fruits and vegetables, fruit juices, spices, mushrooms, beers and wines, and honey, using state-of-the-art analytical techniques and instrumentation coupled with available chemometric tools.
Chemometrics uses advanced mathematical and statistical algorithms to provide maximum chemical information by analyzing chemical data, and obtain knowledge of chemical systems. Chemometrics significantly extends the possibilities of chromatography and with the technological advances of the personal computer and continuous development of open-source software, many laboratories are interested in incorporating chemometrics into their chromatographic methods. This book is an up-to-date reference that presents the most important information about each area of chemometrics used in chromatography, demonstrating its effective use when applied to a chromatographic separation.
Comprehensive Chemometrics, Second Edition, Four Volume Set features expanded and updated coverage, along with new content that covers advances in the field since the previous edition published in 2009. Subject of note include updates in the fields of multidimensional and megavariate data analysis, omics data analysis, big chemical and biochemical data analysis, data fusion and sparse methods. The book follows a similar structure to the previous edition, using the same section titles to frame articles. Many chapters from the previous edition are updated, but there are also many new chapters on the latest developments. Presents integrated reviews of each chemical and biological method, examining their merits and limitations through practical examples and extensive visuals Bridges a gap in knowledge, covering developments in the field since the first edition published in 2009 Meticulously organized, with articles split into 4 sections and 12 sub-sections on key topics to allow students, researchers and professionals to find relevant information quickly and easily Written by academics and practitioners from various fields and regions to ensure that the knowledge within is easily understood and applicable to a large audience Presents integrated reviews of each chemical and biological method, examining their merits and limitations through practical examples and extensive visuals Bridges a gap in knowledge, covering developments in the field since the first edition published in 2009 Meticulously organized, with articles split into 4 sections and 12 sub-sections on key topics to allow students, researchers and professionals to find relevant information quickly and easily Written by academics and practitioners from various fields and regions to ensure that the knowledge within is easily understood and applicable to a large audience
Use chemometric techniques to develop optimum separation conditions for capillary electrophoreses For all its advantages, capillary electrophoresis (CE) also carries significant disadvantages for the researcher. Offering a unique blend of information from authors active in a variety of developments of chemometrics in CE, Chemometric Methods in Capillary Electrophoresis presents modern chemometric methods as an alternative to help alleviate the problems commonly encountered during routine analysis and method development. Focusing on current chemometric methods utilized in CE endeavours by research-active experts in the field, the book begins with a thorough introduction to CE and chemometric-related concepts and the need for modern chemometric methods in CE. Part 1 discusses differing types of screening designs and response surface methodology¿in an¿application based format Part 2 includes vital discussion on various exploratory data analysis, prediction, and classification techniques utilized in CE-related studies Part 3 provides practical information on modelling quantitative structure relationships Part 4 explores transformation techniques, in particular fundamental studies and applications of cross-correlation and Hadamard Transform Electrophoresis Showing how chemometric methods are applied in a wide array of applications including biological, medical, pharmaceutical, food, forensic, and environmental science, Chemometric Methods in Capillary Electrophoresis is not only highly significant to capillary electrophoresis-based endeavours, but instructive for investigators active in other areas of separation science who could benefit from its informative content.
Chemometrics and Numerical Methods in LIBS A practical guide to the application of chemometric methods to solve qualitative and quantitative problems in LIBS analyses Chemometrics and Numerical Methods in LIBS, delivers an authoritative and practical exploration of the use of advanced chemometric methods to laser-induced breakdown spectroscopy (LIBS) cases. The book discusses the fundamentals of chemometrics before moving on to solutions that can be applied to data analysis methods. It is a concise guide designed to help readers at all levels of knowledge solve commonly encountered problems in the field. The book includes three sections: LIBS information simplification, LIBS classification, and quantitative analysis by LIBS. Each section of the book is divided into a description of relevant techniques and practical examples of its applications. Contributors to this edited volume are the most recognized international experts on the chemometric techniques relevant to LIBS analysis. Chemometrics and Numerical Methods in LIBS also includes: A thorough introduction to the simplification of LIBS information, including principal component analysis, independent component analysis, and parallel factor analysis Comprehensive explorations of classification by LIBS, including spectral angle mapping, linear discriminant analysis, graph clustering, self-organizing maps, and artifical neural networks Practical discussions of linear methods for quantitative analysis by LIBS, including calibration curves, partial least squares regression, and limit of detection In-depth examinations of multivariate analysis and non-linear methods, including calibration-free LIBS, the non-linear Kalman filter, artificial and convolutional neural networks for quantification Relevant for researchers and PhD students seeking practical information on the application of advanced statistical methods to the analysis of LIBS spectra, Chemometrics and Numerical Methods in LIBS will also earn a place in the libraries of students taking courses involving LIBS spectro-analytical techniques
