Comprehensive Chemometrics

2020-05-26
 |  Science
Comprehensive Chemometrics

Author: Steven Brown

Publisher: Elsevier

ISBN: 9780444641663

Category: Science

Page: 2944

View: 829

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Comprehensive Chemometrics, Second Edition 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

Comprehensive Chemometrics

2009-03-09
 |  Science
Comprehensive Chemometrics

Author: Steven Brown

Publisher: Elsevier

ISBN: 9780444527011

Category: Science

Page: 691

View: 597

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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

Chemometrics in Chromatography

2018-02-02
 |  Science
Chemometrics in Chromatography

Author: Łukasz Komsta

Publisher: CRC Press

ISBN: 9781498772549

Category: Science

Page: 506

View: 682

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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.

Chemometrics

2018-05-29
 |  Science
Chemometrics

Author: Richard G. Brereton

Publisher: John Wiley & Sons

ISBN: 9781118904664

Category: Science

Page: 457

View: 652

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A new, full-color, completely updated edition of the key practical guide to chemometrics This new edition of this practical guide on chemometrics, emphasizes the principles and applications behind the main ideas in the field using numerical and graphical examples, which can then be applied to a wide variety of problems in chemistry, biology, chemical engineering, and allied disciplines. Presented in full color, it features expansion of the principal component analysis, classification, multivariate evolutionary signal and statistical distributions sections, and new case studies in metabolomics, as well as extensive updates throughout. Aimed at the large number of users of chemometrics, it includes extensive worked problems and chapters explaining how to analyze datasets, in addition to updated descriptions of how to apply Excel and Matlab for chemometrics. Chemometrics: Data Driven Extraction for Science, Second Edition offers chapters covering: experimental design, signal processing, pattern recognition, calibration, and evolutionary data. The pattern recognition chapter from the first edition is divided into two separate ones: Principal Component Analysis/Cluster Analysis, and Classification. It also includes new descriptions of Alternating Least Squares (ALS) and Iterative Target Transformation Factor Analysis (ITTFA). Updated descriptions of wavelets and Bayesian methods are included. Includes updated chapters of the classic chemometric methods (e.g. experimental design, signal processing, etc.) Introduces metabolomics-type examples alongside those from analytical chemistry Features problems at the end of each chapter to illustrate the broad applicability of the methods in different fields Supplemented with data sets and solutions to the problems on a dedicated website, www.booksupport.wiley.com Chemometrics: Data Driven Extraction for Science, Second Edition is recommended for post-graduate students of chemometrics as well as applied scientists (e.g. chemists, biochemists, engineers, statisticians) working in all areas of data analysis.

Advances in Chromatography

2012-01-27
 |  Medical
Advances in Chromatography

Author: Eli Grushka

Publisher: CRC Press

ISBN: 9781439858448

Category: Medical

Page: 480

View: 649

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For more than four decades, scientists and researchers have relied on the Advances in Chromatography series for the most up-to-date information on a wide range of developments in chromatographic methods and applications. For Volume 50, the series editors have invited established, well-known chemists from across the globe to offer cutting-edge reviews on their areas of expertise. The clear presentation of topics and vivid illustrations for which this series has become known makes the material accessible and engaging to analytical, biochemical, organic, polymer, and pharmaceutical chemists at all levels of technical skill.

Chemometrics in Food Chemistry

2013-06-08
 |  Science
Chemometrics in Food Chemistry

Author:

Publisher: Newnes

ISBN: 9780444595294

Category: Science

Page: 512

View: 922

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The issues related to food science and authentication are of particular importance for researchers, consumers and regulatory entities. The need to guarantee quality foodstuff – where the word "quality" encompasses many different meanings, including e.g. nutritional value, safety of use, absence of alteration and adulterations, genuineness, typicalness, etc. – has led researchers to look for increasingly effective tools to investigate and deal with food chemistry problems. As even the simplest food is a complex matrix, the way to investigate its chemistry cannot be other than multivariate. Therefore, chemometrics is a necessary and powerful tool for the field of food analysis and control. For food science in general and food analysis and control in particular, there are several problems for which chemometrics are of utmost importance. Traceability, i.e. the possibility of verifying the animal/botanical, geographical and/or productive origin of a foodstuff, is, for instance, one area where the use of chemometric techniques is not only recommended but essential: indeed, at present no specific chemical and/or physico-chemical markers have been identified that can be univocally linked to the origin of a foodstuff and the only way of obtaining reliable traceability is by means of multivariate classification applied to experimental fingerprinting results. Another area where chemometrics is of particular importance is in building the bridge between consumer preferences, sensory attributes and molecular profiling of food: by identifying latent structures among the data tables, bilinear modeling techniques (such as PCA, MCR, PLS and its various evolutions) can provide an interpretable and reliable connection among these domains. Other problems include process control and monitoring, the possibility of using RGB or hyperspectral imaging techniques to nondestructively check food quality, calibration of multidimensional or hyphenated instruments etc.

Chemometrics in Food Chemistry

2013-06-08
 |  Science
Chemometrics in Food Chemistry

Author: Mario Li Vigni

Publisher: Elsevier Inc. Chapters

ISBN: 9780128083246

Category: Science

Page: 512

View: 971

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In the food research and production field, system complexity is increasing and several new challenges are emerging every day. This implies an urgent necessity to extract information and obtain models capable of inferring the underlying relationships that link all the variability sources which characterize food or its production process (e.g. compositional profile, processing conditions) to very general end properties of foodstuff, such as the healthiness, the consumer perception, the link to a territory and the effect of the production chain itself on food. This makes a ‘deductive’ theory-driven research approach inefficient, as it is often difficult to formulate hypotheses. Explorative multivariate data analysis methods, together with the most recent analytical instrumentation, offer the possibility to come back to an ‘inductive’ data-driven attitude with a minimum of a priori hypotheses, instead helping in formulating new ones from the direct observation of data. The aim of this chapter is to offer the reader an overview of the most significant tools that can be used in a preliminary, exploratory phase, ranging from the most classical descriptive statistics methods, to multivariate analysis methods, with particular attention to projection methods. For all techniques, examples are given so that the main advantage of these techniques, which is a direct, graphical representation of data and their characteristics, can be immediately experienced by the reader.

Resolving Spectral Mixtures

2016-08-13
 |  Science
Resolving Spectral Mixtures

Author:

Publisher: Elsevier

ISBN: 9780444636447

Category: Science

Page: 674

View: 301

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Resolving Spectral Mixtures: With Applications from Ultrafast Time-Resolved Spectroscopy to Superresolution Imaging offers a comprehensive look into the most important models and frameworks essential to resolving the spectral unmixing problem—from multivariate curve resolution and multi-way analysis to Bayesian positive source separation and nonlinear unmixing. Unravelling total spectral data into the contributions from individual unknown components with limited prior information is a complex problem that has attracted continuous interest for almost four decades. Spectral unmixing is a topic of interest in statistics, chemometrics, signal processing, and image analysis. For decades, researchers from these fields were often unaware of the work in other disciplines due to their different scientific and technical backgrounds and interest in different objects or samples. This led to the development of quite different approaches to solving the same problem. This multi-authored book will bridge the gap between disciplines with contributions from a number of well-known and strongly active chemometric and signal processing research groups. Among chemists, multivariate curve resolution methods are preferred to extract information about the nature, amount, and location in time (process) and space (imaging and microscopy) of chemical constituents in complex samples. In signal processing, assumptions are usually around statistical independence of the extracted components. However, the chapters include the complexity of the spectral data to be unmixed as well as dimensionality and size of the data sets. Advanced spectroscopy is the key thread linking the different chapters. Applications cover a large part of the electromagnetic spectrum. Time-resolution ranges from femtosecond to second in process spectroscopy and spatial resolution covers the submicronic to macroscopic scale in hyperspectral imaging. Demonstrates how and why data analysis, signal processing, and chemometrics are essential to the spectral unmixing problem Guides the reader through the fundamentals and details of the different methods Presents extensive plots, graphical representations, and illustrations to help readers understand the features of different techniques and to interpret results Bridges the gap between disciplines with contributions from a number of well-known and highly active chemometric and signal processing research groups

Chemometrics

2016-09-30
 |  Science
Chemometrics

Author: Matthias Otto

Publisher: John Wiley & Sons

ISBN: 9783527699360

Category: Science

Page: 400

View: 689

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The third edition of this long-selling introductory textbook and ready reference covers all pertinent topics, from basic statistics via modeling and databases right up to the latest regulatory issues. The experienced and internationally recognized author, Matthias Otto, introduces the statistical-mathematical evaluation of chemical measurements, especially analytical ones, going on to provide a modern approach to signal processing, designing and optimizing experiments, pattern recognition and classification, as well as modeling simple and nonlinear relationships. Analytical databases are equally covered as are applications of multiway analysis, artificial intelligence, fuzzy theory, neural networks, and genetic algorithms. The new edition has 10% new content to cover such recent developments as orthogonal signal correction and new data exchange formats, tree based classification and regression, independent component analysis, ensemble methods and neuro-fuzzy systems. It still retains, however, the proven features from previous editions: worked examples, questions and problems, additional information and brief explanations in the margin.

Chemometrics and Cheminformatics in Aquatic Toxicology

2022-01-06
 |  Science
Chemometrics and Cheminformatics in Aquatic Toxicology

Author: Kunal Roy

Publisher: John Wiley & Sons

ISBN: 9781119681595

Category: Science

Page: 596

View: 191

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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.

State Estimation in Chemometrics

2020-08-15
 |  Science
State Estimation in Chemometrics

Author: Pierre C. Thijssen

Publisher: Woodhead Publishing

ISBN: 9780081026229

Category: Science

Page: 294

View: 881

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This unique text blends together state estimation and chemometrics for the application of advanced data-processing techniques. State Estimation in Chemometrics, second edition describes the basic methods for chemical analysis—the multicomponent, calibration and titration systems—from a new perspective. It succinctly reviews the history of state estimation and chemometrics and provides examples of its many applications, including classical estimation, state estimation, nonlinear estimation, the multicomponent, calibration and titration systems and the Kalman filter. The concepts are introduced in a logical way and built up systematically to appeal to specialist post-graduates working in this area as well as professionals in other areas of chemistry and engineering. This new edition covers the latest research in chemometrics, appealing to readers in bio-engineering, food science, pharmacy, and the life sciences fostering cross-disciplinary research. Features a new chapter surveying the most up-to-date scientific literature on chemometrics, highlighting developments that have occurred since the first edition published Includes a new chapter devoted to new applications for state estimation in chemometrics Covers a new chapter entirely devoted to subspace identification methods Provides several new real-life examples of methods such as multiple modeling, principal component analysis, iterative target transformation factor analysis, and the generalized standard addition method

Chemometrics in Excel

2014-05-19
 |  Science
Chemometrics in Excel

Author: Alexey L. Pomerantsev

Publisher: John Wiley & Sons

ISBN: 9781118605356

Category: Science

Page: 338

View: 702

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Providing an easy explanation of the fundamentals, methods, and applications of chemometrics • Acts as a practical guide to multivariate data analysis techniques • Explains the methods used in Chemometrics and teaches the reader to perform all relevant calculations • Presents the basic chemometric methods as worksheet functions in Excel • Includes Chemometrics Add In for download which uses Microsoft Excel® for chemometrics training • Online downloads includes workbooks with examples