Download or read book Current Applications of Chemometrics written by Mohammadreza Khanmohammadi and published by Nova Science Publishers. This book was released on 2014-12 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Known as a scientific domain in which the scientist would try to extract information from chemical systems by data-driven means, Chemometrics is a fast spreading field, being applied to solve both descriptive and predictive problems in experimental life sciences, especially in chemistry. It is defined as a highly interfacial discipline, which employs multivariate statistics, applied mathematics, and computer science via using methods frequently employed in core data-analytic, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering. Initiated by analysts, now the discipline is widened by other chemistry discipline researches and even those from medical and biological areas. Chemometric techniques are particularly heavily used in analytical chemistry and metabolomics, and the theoretical development of chemometric methods of analysis also continues to advance the state of the art in analytical instrumentation and methodology improvements. It is an application driven discipline, and thus while the standard chemometric methodologies are very widely used industrially, academic groups are dedicated to the continued development of chemometric theory, method and application development.
Download or read book Applied Chemometrics for Scientists written by Richard G. Brereton and published by John Wiley & Sons. This book was released on 2007-03-13 with total page 396 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book introduces most of the basic tools of chemometrics including experimental design, signal analysis, statistical methods for analytical chemistry and multivariate methods. It then discusses a number of important applications including food chemistry, biological pattern recognition, reaction monitoring, optimisation of processes, medical applications. The book arises from a series of short articles that have been developed over four years on Chemweb (www.chemweb.com).
Download or read book Chemometrics written by Aderval S. Luna and published by Nova Science Publishers. This book was released on 2017 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book offers an accessible introduction to application-oriented multivariate methods of data analysis and procedures that are highly beneficial to solving a variety of problems by using analytical chemistry and statistics. It presents a diverse selection of topics that include experimental designs applied for the optimisation of liquid chromatographic and capillary electrophoresis, variable selection in chemical data, calibration of the first order: data, algorithms, and analytical applications, characterisation of polyphenols from natural products using separation techniques coupled with chemometrics, detection of malignant tumors using FT-IR spectroscopy combined with chemometrics, guidelines in synthesis of new anticancer compounds, direct analysis of solid samples by spectroscopy and chromatographic techniques, application of data fusion in different levels with examples, and analysis of pharmaceutical and food products by various analytical techniques. This book helps thereader embrace the growing role of chemometrics in some of the latest research trends, such as characterisation of polyphenolic compounds in natural, pharmaceutical, and food products in analytical problems, such as classification and quantification using the multivariate calibration of the second order. This book also identifies several areas for future development and applications. The chapters are written by leading experts. Chemometrics: Methods, Applications, and New Research offers a reliable source of useful information in a style that is accessible to all levels of students, professionals, and researchers involved in analysing scientific data.
Download or read book Progress in Chemometrics Research written by Alexey L. Pomerantsev and published by Nova Publishers. This book was released on 2005 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemometrics is the chemical discipline that uses mathematical, statistical and other methods employing formal logic: to design or select optimal measurement procedures and experiments, and -- to provide maximum relevant chemical information by analysing chemical data. Being conceived as a branch of analytical chemistry, chemometrics now is a general approach. It extracts relevant information out of measured data, regardless of their origin: chemical, physical, biological, etc. Chemometrics has been applied in different areas, and most successfully in multivariate calibration, pattern recognition, classification and discriminant analysis, multivariate modelling, and monitoring of processes. The main chemometric principle is a concept of hidden data structures that can be found using methods of multivariate data analysis. These are the well-known statistic tools such as partial least squares (PLS), soft independent modelling of class analogy (SIMCA), principal-component regression (PCR), wavelet analysis, and many others. Current activities of chemometricians fall into two main categories: (1) development of new methods for manipulating multivariate data and (2) new applications of the known chemometric techniques in different areas such as environment control, food industry, agriculture, medicine, and engineering.
Download or read book Applications of the Voltammetry written by Margarita Stoytcheva and published by BoD – Books on Demand. This book was released on 2017-06-07 with total page 163 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present book Applications of Voltammetry is a collection of six chapters, organized in two sections. The first book section is dedicated to the application of mathematical methods, such as multivariate calibration coupled with voltammetric data and numeric simulation to solve quantitative electroanalytical problems. The second book section is devoted to the electron transfer kinetic studies and electroanalytical applications of the voltammetry, such as interfacial electron transfer of the haem group in human haemoglobin molecules, physisorbed on glass-/tin-doped indium oxide substrates, analysis of dyes and metal ions in trace concentrations and characterization of the antioxidant properties of wine and wine products, using a variety of voltammetric techniques and electrodes. The most recent trends and advances in voltammetry are professionally commented.
Download or read book Chemometrics written by Foo-Tim Chau and published by John Wiley & Sons. This book was released on 2004-03-25 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Wavelet Transformations and Their Applications in Chemistry pioneers a new approach to classifying existing chemometric techniques for data analysis in one and two dimensions, using a practical applications approach to illustrating chemical examples and problems. Written in a simple, balanced, applications-based style, the book is geared to both theorists and non-mathematicians. This text emphasizes practical applications in chemistry. It employs straightforward language and examples to show the power of wavelet transforms without overwhelming mathematics, reviews other methods, and compares wavelets with other techniques that provide similar capabilities. It uses examples illustrated in MATLAB codes to assist chemists in developing applications, and includes access to a supplementary Web site providing code and data sets for work examples. Wavelet Transformations and Their Applications in Chemistry will prove essential to professionals and students working in analytical chemistry and process chemistry, as well as physical chemistry, spectroscopy, and statistics.
Download or read book Chemometrics Applications and Research written by Andrew G. Mercader and published by CRC Press. This book was released on 2016-03-30 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR’s potential is enormous, limited only by the quantity and quality of the available experimental input, which are also continuously improving. The number of possible structures for the design of new organic compounds is difficult to imagine, and QSAR helps to predict their activities even before synthesis. The book provides a wealth of valuable information and: • Presents an overview of recent developments in QSAR methodologies along with a brief history of QSAR • Covers the available web resource tools and in silico techniques used in virtual screening and drug discovery processes, compiling an extensive review of web resources in the following categories: databases related to chemical compounds, drug targets, and ADME/toxicity prediction; molecular modeling and drug designing; virtual screening; pharmacophore generation; molecular descriptor calculation software; software for quantum mechanics; ligand binding affinities (docking); and software related to ADME/toxicity prediction • Reviews the rm2 as a more stringent measure for the assessment of model predictivity compared to traditional validation metrics, being specifically important since validation is a crucial step in any QSAR study • Presents linear model improvement techniques that take into account the conformation flexibility of the modeled molecules • Summarizes the building processes of four different pharmacophore models: common-feature, 3D-QSAR, protein-, and protein-ligand complexes • Shows the role of different conceptual density functional theory based chemical reactivity descriptors, such as hardness, electrophilicity, net electrophilicity, and philicity in the design of different QSAR/QSPR/QSTR models • Reviews the use of chemometrics in PPAR research highlighting its substantial contribution in identifying essential structural characteristics and understanding the mechanism of action • Presents the structures and QSARs of antimicrobial and immunosuppressive cyclopeptides, discussing the balance of antimicrobial and haemolytic activities for designing new antimicrobial cyclic peptides • Shows the relationship between DFT global descriptors and experimental toxicity of a selected group of polychlorinated biphenyls, exploring the efficacy of three DFT descriptors • Reviews the applications of Quantitative Structure-Relative Sweetness Relationships (QSRSR), showing that the last decade was marked by an increase in the number of studies regarding QSAR applications for both understanding the sweetness mechanism and synthesizing novel sweetener compounds for the food additive industry The wide coverage makes this book an excellent reference for those in chemistry, pharmacology, and medicine as well as for research centers, governmental organizations, pharmaceutical companies, and health and environmental control organizations.
Download or read book Chemometrics in Practical Applications written by Adrianna Coty and published by . This book was released on 2016-04 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemometrics, the branch of science, is the use of mathematical and statistical methods to improve the understanding of chemical information and to correlate quality parameters or physical properties to analytical instrument data. It can be applied in predictive issues solving like predicting the target properties, desired features. It also can be used for the descriptive issue solving like the model composition, identification and understanding. Chemometrics shows its application in the multivariate data collection and analysis. Various algorithms and analogous ways are available for processing and evaluating the data. They can be implemented to various fields, like medicine, pharmacy, food control, and environmental monitoring. Chemometric techniques are particularly heavily used in analytical chemistry and metabolomics, and the development of improved chemometric methods of analysis also continues to advance the state of the art in analytical instrumentation and methodology. It is an application-driven discipline, and thus the standard chemometric methodologies are very widely used industrially, academic groups are dedicated to the continued development of chemometric theory, method and application development. Many chemical problems and applications of chemometrics involve calibration. The objective is to develop models which can be used to predict properties of interest based on measured properties of the chemical system, such as pressure, flow, temperature, infrared, Raman, NMR spectra and mass spectra. This book, Chemometrics in practical applications, presents several practical applications of chemometric methods in chemistry, biochemistry and chemical technology.
Download or read book Chemometrics written by Fabiano André Narciso Fernandes and published by Elsevier. This book was released on 2024-06-28 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemometrics: Data Treatment and Applications demonstrates 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, the book is meant for the industrial chemist, 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 and the best practices used to treat data from different analytical instruments. 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.
Download or read book Comprehensive Chemometrics written by and published by Elsevier. This book was released on 2009-03-09 with total page 2880 pages. Available in PDF, EPUB and Kindle. Book excerpt: Designed to serve as the first point of reference on the subject, Comprehensive Chemometrics presents an integrated summary of the present state of chemical and biochemical data analysis and manipulation. The work covers all major areas ranging from statistics to data acquisition, analysis, and applications. This major reference work provides broad-ranging, validated summaries of the major topics in chemometrics—with chapter introductions and advanced reviews for each area. The level of material is appropriate for graduate students as well as active researchers seeking a ready reference on obtaining and analyzing scientific data. Features the contributions of leading experts from 21 countries, under the guidance of the Editors-in-Chief and a team of specialist Section Editors: L. Buydens; D. Coomans; P. Van Espen; A. De Juan; J.H. Kalivas; B.K. Lavine; R. Leardi; R. Phan-Tan-Luu; L.A. Sarabia; and J. Trygg Examines the merits and limitations of each technique through practical examples and extensive visuals: 368 tables and more than 1,300 illustrations (750 in full color) Integrates coverage of chemical and biological methods, allowing readers to consider and test a range of techniques Consists of 2,200 pages and more than 90 review articles, making it the most comprehensive work of its kind Offers print and online purchase options, the latter of which delivers flexibility, accessibility, and usability through the search tools and other productivity-enhancing features of ScienceDirect
Download or read book Chemometrics in Practical Applications written by Kurt Varmuza and published by BoD – Books on Demand. This book was released on 2012-03-23 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Comprehensive Chemometrics written by Steven Brown and published by Elsevier. This book was released on 2020-05-26 with total page 2948 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Download or read book Environmental Chemometrics written by Grady Hanrahan and published by CRC Press. This book was released on 2008-11-21 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: Multivariate, heterogeneous data has been traditionally analyzed using the "one at a time" variable approach, often missing the main objective of discovering the relationships among multiple variables and samples. Enter chemometrics, with its powerful tools for design, analysis, and data interpretation of complex environmental systems. Delineating
Download or read book Applied Chemoinformatics written by Thomas Engel and published by John Wiley & Sons. This book was released on 2018-06-05 with total page 660 pages. Available in PDF, EPUB and Kindle. Book excerpt: Edited by world-famous pioneers in chemoinformatics, this is a clearly structured and applications-oriented approach to the topic, providing up-to-date and focused information on the wide range of applications in this exciting field. The authors explain methods and software tools, such that the reader will not only learn the basics but also how to use the different software packages available. Experts describe applications in such different fields as structure-spectra correlations, virtual screening, prediction of active sites, library design, the prediction of the properties of chemicals, the development of new cosmetics products, quality control in food, the design of new materials with improved properties, toxicity modeling, assessment of the risk of chemicals, and the control of chemical processes. The book is aimed at advanced students as well as lectures but also at scientists that want to learn how chemoinformatics could assist them in solving their daily scientific tasks. Together with the corresponding textbook Chemoinformatics - Basic Concepts and Methods (ISBN 9783527331093) on the fundamentals of chemoinformatics readers will have a comprehensive overview of the field.
Download or read book Chemometrics in Practical Applications written by Kurt Varmuza and published by IntechOpen. This book was released on 2012-03-23 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Chemometrics and Cheminformatics in Aquatic Toxicology written by Kunal Roy and published by John Wiley & Sons. This book was released on 2022-01-06 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: CHEMOMETRICS AND CHEMINFORMATICS IN AQUATIC TOXICOLOGY Explore chemometric and cheminformatic techniques and tools in aquatic toxicology Chemometrics and Cheminformatics in Aquatic Toxicology delivers an exploration of the existing and emerging problems of contamination of the aquatic environment through various metal and organic pollutants, including industrial chemicals, pharmaceuticals, cosmetics, biocides, nanomaterials, pesticides, surfactants, dyes, and more. The book discusses different chemometric and cheminformatic tools for non-experts and their application to the analysis and modeling of toxicity data of chemicals to various aquatic organisms. You’ll learn about a variety of aquatic toxicity databases and chemometric software tools and webservers as well as practical examples of model development, including illustrations. You’ll also find case studies and literature reports to round out your understanding of the subject. Finally, you’ll learn about tools and protocols including machine learning, data mining, and QSAR and ligand-based chemical design methods. Readers will also benefit from the inclusion of: A thorough introduction to chemometric and cheminformatic tools and techniques, including machine learning and data mining An exploration of aquatic toxicity databases, chemometric software tools, and webservers Practical examples and case studies to highlight and illustrate the concepts contained within the book A concise treatment of chemometric and cheminformatic tools and their application to the analysis and modeling of toxicity data Perfect for researchers and students in chemistry and the environmental and pharmaceutical sciences, Chemometrics and Cheminformatics in Aquatic Toxicology will also earn a place in the libraries of professionals in the chemical industry and regulators whose work involves chemometrics.
Download or read book Practical Guide To Chemometrics written by Paul Gemperline and published by CRC Press. This book was released on 2006-04-16 with total page 552 pages. Available in PDF, EPUB and Kindle. Book excerpt: The limited coverage of data analysis and statistics offered in most undergraduate and graduate analytical chemistry courses is usually focused on practical aspects of univariate methods. Drawing in real-world examples, Practical Guide to Chemometrics, Second Edition offers an accessible introduction to application-oriented multivariate meth
