Skip to main content
Elsevier

Books in Chemometrics

  • Sensitivity of Energetic Materials

    Prediction and Measurement of Shock, Impact, Friction, and Spark Sensitivity
    • 1st Edition
    • Mohammad Hossein Keshavarz
    • English
    Sensitivity of Energetic Materials: Prediction and Measurement of Shock, Impact, Friction, and Spark Sensitivity provides an in-depth exploration of the sensitivity of energetic materials, including how compounds such as explosives, propellants, and pyrotechnics respond to various external stimuli (sparks, shocks, impacts, and friction). Starting from foundational principles, the book systematically builds toward advanced experimental techniques and state-of-the-art computational models that predict material sensitivity and behavior. Its primary objectives are to synthesize the latest research, present practical testing methods, and deliver predictive tools that support safer, more innovative work with energetic materials, making it an essential reference for the field. The topic is both significant and timely, given the ongoing development of new energetic compounds, the need for rigorous safety standards, and the growing application of computational and machine learning methods in analytical chemistry and material science. Key themes include the underlying science of sensitivity, experimental protocols, computational and machine learning models, and real-world case studies addressing both established and emerging materials (including nitramines, polynitro arenes, and ionic liquids). The book’s structure encompasses theoretical background, measurement techniques, predictive modeling, and practical applications. Its target audience includes academic researchers, postgraduate students, and industry professionals in chemistry, materials science, engineering, defense, aerospace, mining, and industrial safety. By bridging theory and practice, and addressing inconsistencies in testing and data management, the book fills a critical gap in safety and innovation and empowers users to solve real-world problems efficiently, improve safety standards, and stay at the forefront of this rapidly evolving field.

  • Chemical Sensors and Biosensors

    Electronic Design and Practical Implementation
    • 1st Edition
    • Giorgio Pennazza + 2 more
    • English
    Chemical Sensors and Biosensors: Electronic Design and Practical Implementation covers both foundational concepts and practical applications across various scientific disciplines to outline the development of chemical sensors. Section I, Fundamentals, explains sensor working principles, including key elements such as sensitivity, resolution, LOD, selectivity, repeatability, and reproducibility, along with calibration procedures. This section also outlines electronic interfaces needed for optimal sensor performance based on the theoretical knowledge established in the earlier sections. Section II, Practical Implementation, introduces application driven design and conceptual models for sensor development, including troubleshooting and common solutions across various sensors and their myriad applications.The final section discusses the future of sensors and sensing technologies and provides a tutorial to provide step-by-step guidance on understanding various methods and procedures associated with chemical sensor development and design. This is a invaluable resource for post graduate students and researchers both in academia and industry working with any kind of chemical sensor technology. Additionally, this book will be useful for engineers, physicists, chemists, and technical personnel and postgraduate students engaged in precision measurements with advanced instruments.

  • Cheminformatics with Python

    • 1st Edition
    • Zhimin Zhang + 2 more
    • English
    Cheminformatics with Python provides a ground-up, practical introduction that helps reader make effective use of the software. In four parts, including programming, data, methods, and applications, the book provides a brief introduction to Python language and related scientific computing, cheminformatics, machine learning, and deep learning packages and presents a systematic study of the representation of instrumental data, including molecular structures and common chemical databases. The methods section covers analytical signal processing, multivariate calibration, multivariate resolution, classical machine learning, and deep learning methods. Finally, the application section presents case studies of successful applications of cheminformatics in analytical chemistry, metabolomics, drug discovery, and more.A supporting appendix section and the necessary mathematical, statistical, and information theory-related theories are provided, along with practical tips such as code editors and source code management. Online coding materials on GitHub and an individual Jupyter notebook for each chapter further support practical learning. This book will be a great resource for senior undergraduate students, graduate students, post-docs, and professors primarily in the field of computational and analytical chemistry.

  • Spectrophotometry in Food Analysis

    Fundamentals, Applications and Methods
    • 1st Edition
    • Marco Iammarino
    • English
    Spectrophotometry in Food Analysis: Fundamentals, Applications and Methods is an indispensable resource for anyone involved in food analysis. This comprehensive book offers a detailed exploration of analytical techniques and methodologies pivotal to the food industry. Combining a solid overview of fundamental principles with practical case studies, it guides readers through the intricacies of spectroscopic and spectrophotometric analysis. From instrumentation to laboratory techniques, this book covers all essential aspects, making it a must-read for students, researchers, and professionals aiming to enhance their understanding and application of these techniques.The book is systematically divided into nine sections, beginning with a broad overview of spectrophotometry. It progresses to practical applications in food quality, safety, traceability, and characterization, with specific sections dedicated to Raman, Near-Infrared, and FTIR spectroscopy. Each section is enriched with real-world examples, method validations, and troubleshooting tips, ensuring readers gain a robust understanding of the subject. This book is particularly valuable for chemists, food technologists, and laboratory technicians, but also serves as a useful guide for newcomers and interdisciplinary researchers interested in food analysis.

  • Cheminformatic Modeling and Data Gap Filling for a Green and Sustainable Environment

    • 1st Edition
    • Kunal Roy + 1 more
    • English
    Cheminformatic Modelling and Data Gap Filling for a Green and Sustainable Environment covers the theory and practices of chemical informatics, focusing on modeling various properties and endpoints related to chemicals for improved chemical management and the design of safer chemicals to promote environmental sustainability. Across four sections, the book outlines modeling techniques such as quantitative structure–property relationship (QSPR), read-across, and machine learning for modeling environmental endpoints of chemicals. OECD guidelines are discussed and considered for model development and validation, documentation using the QSAR modeling reporting format (QMRF), and regulatory requirements for result presentation.The book offers full datasets, algorithm information, and real-world case studies for all models, along with worked examples. It will serve as an essential resource for chemists and environmental scientists working in green and sustainable chemistry, but will be a great resource for students and academics at graduate level and above studying cheminformatics. This book will also be of interest to researchers developing new and sustainable chemicals and for decision-makers looking to make industrial processes more sustainable.

  • Problem-Oriented Analytical Chemistry Driven by Chemometrics

    • 1st Edition
    • Luis Cuadros Rodríguez + 2 more
    • English
    Problem-Oriented Analytical Chemistry Driven by Chemometrics covers challenges that are relevant to many fields using analytical techniques, including food quality and safety, environmental studies, product authentication, and petrochemistry using an analytical data science approach. The book's novel approach starts from case studies, allowing analytical chemists to understand how seemingly impenetrable chemometrics techniques can be applied to solve problems. It is written primarily to assist graduate and postdoc analytical chemists and early researchers, but has applicability to industry, too.Many analytical chemists dealing with complex, real-world problems face significant difficulties extracting information from their data. In many cases, solutions are available in the chemometrics arena but relevant books are usually too technical and do not always focus on the 'general perspective' needed by the analyst when facing those complex tools.

  • Data Fusion Methodology and Applications

    • 1st Edition
    • Volume 31
    • Marina Cocchi
    • English
    Data Fusion Methodology and Applications explores the data-driven discovery paradigm in science and the need to handle large amounts of diverse data. Drivers of this change include the increased availability and accessibility of hyphenated analytical platforms, imaging techniques, the explosion of omics data, and the development of information technology. As data-driven research deals with an inductive attitude that aims to extract information and build models capable of inferring the underlying phenomena from the data itself, this book explores the challenges and methodologies used to integrate data from multiple sources, analytical platforms, different modalities, and varying timescales.

  • NMR Case Studies

    Data Analysis of Complicated Molecules
    • 1st Edition
    • Jeffrey H. Simpson
    • English
    NMR Case Studies: Data Analysis of Complicated Molecules provides a detailed discussion of the full logical flow associated with assigning the NMR spectra of complex molecules, also helping readers further develop their NMR spectral assignment skills. The robust case studies present the logic of each assignment, from beginning to end, fully exploring the available range of potential solutions. Readers will gain a better appreciation of various approaches and develop an intuitive sense for when this particular concept should be implemented, thus enhancing their skillsets and providing a host of methodologies potentially amenable to yielding correct assignments. Authored by a scientist with more than 20 years of experience in research and instruction, this book is the ideal reference for anyone in search of application-based content. The book addresses complicated molecules, including corticosteroids, biomolecules, polypeptides, and secondary metabolites.

  • Annual Reports in Computational Chemistry

    • 1st Edition
    • Volume 12
    • English
    Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

  • Advances in Mathematical Chemistry and Applications: Volume 1

    • 1st Edition
    • Subhash C. Basak + 2 more
    • English
    Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 1 includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets (posets) in chemistry, optimal characterization of molecular complexity using graph theory, different connectivity matrices and their polynomials, use of 2D fingerprints in similarity-based virtual screening, mathematical approaches to molecular structure generation, comparability graphs, applications of molecular topology in drug design, density functional theory of chemical reactivity, application of mathematical descriptors in the quantification of drug-likeness, utility of pharmacophores in drug design, and much more.

  • Advances in Mathematical Chemistry and Applications: Volume 2

    • 1st Edition
    • Subhash C. Basak + 2 more
    • English
    Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes. Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology. Volume 2 explores deeper the topics introduced in Volume 1, with numerous additional topics such as topological approaches for classifying fullerene isomers; chemical reaction networks; discrimination of small molecules using topological molecular descriptors; GRANCH methods for the mathematical characterization of DNA, RNA and protein sequences; linear regression methods and Bayesian techniques; in silico toxicity prediction methods; drug design; integration of bioinformatics and systems biology, molecular docking, and molecular dynamics; metalloenzyme models; protein folding models; molecular periodicity; generalized topologies and their applications; and many more.

  • Frontiers in Computational Chemistry: Volume 2

    Computer Applications for Drug Design and Biomolecular Systems
    • 1st Edition
    • Zaheer Ul-Haq + 1 more
    • English
    Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 2, the authors continue the compendium with nine additional perspectives in the application of computational methods towards drug design. This volume covers an array of subjects from modern hardware advances that accelerate new antibacterial peptide identification, electronic structure methods that explain how singlet oxygen damages DNA, to QSAR model validation, the application of DFT and DFRT methods on understanding the action of nitrogen mustards, the design of novel prodrugs using molecular mechanics and molecular orbital methods, computational simulations of lipid bilayers, high throughput screening methods, and more.

  • Frontiers in Computational Chemistry: Volume 1

    Computer Applications for Drug Design and Biomolecular Systems
    • 1st Edition
    • Zaheer Ul-Haq + 1 more
    • English
    Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more.

  • Fundamentals and Analytical Applications of Multiway Calibration

    • 1st Edition
    • Volume 29
    • English
    Fundamentals and Analytical Applications of Multi-Way Calibration presents researchers with a set of effective tools they can use to obtain the maximum information from instrumental data. It includes the most advanced techniques, methods, and algorithms related to multi-way calibration and the ways they can be applied to solve actual analytical problems. This book provides a comprehensive coverage of the main aspects of multi-way analysis, including fundamentals and selected applications of chemometrics that can resolve complex analytical chemistry problems through the use of multi-way calibration.

  • Chemometrics in Food Chemistry

    • 1st Edition
    • Volume 28
    • English
    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.

  • State Estimation in Chemometrics

    The Kalman Filter and Beyond
    • 1st Edition
    • Pierre C. Thijssen
    • English
    This unique text blends together state estimation and chemometrics for the application of advanced data-processing techniques. It further applies system theory in order to develop a modular framework to be implemented on computer for the development of simple intelligent analyzers. Short reviews on the history of state estimation and chemometrics are given, together with examples of the applications described, including classical estimation, state estimation, non-linear estimation, the multi-component, calibration and titration systems and the Kalman filter. The contents are very systematic and build the ideas up logically to appeal to specialist post-graduates working in this area, together with professionals in other areas of chemistry and engineering.

  • Chemometrics in Spectroscopy

    • 1st Edition
    • Howard Mark + 1 more
    • English
    Chemometrics in Spectroscopy builds upon the statistical information covered in other books written by these leading authors in the field by providing a broader range of mathematics and progressing into the fundamentals of multivariate and experimental data analysis. Subjects covered in this work include: matrix algebra, analytic geometry, experimental design, calibration regression, linearity, design of collaborative laboratory studies, comparing analytical methods, noise analysis, use of derivatives, analytical accuracy, analysis of variance, and much more are all part of this chemometrics compendium. Developed in the form of a tutorial offering a basic hands-on approach to chemometric and statistical analysis for analytical scientists, experimentalists, and spectroscopists. Without using complicated mathematics, Chemometrics in Spectroscopy demonstrates the basic principles underlying the use of common experimental, chemometric, and statistical tools. Emphasis has been given to problem-solving applications and the proper use and interpretation of data used for scientific research.

  • Practical Data Analysis in Chemistry

    • 1st Edition
    • Volume 26
    • Marcel Maeder + 1 more
    • English
    The majority of modern instruments are computerised and provide incredible amounts of data. Methods that take advantage of the flood of data are now available; importantly they do not emulate 'graph paper analyses' on the computer. Modern computational methods are able to give us insights into data, but analysis or data fitting in chemistry requires the quantitative understanding of chemical processes. The results of this analysis allows the modelling and prediction of processes under new conditions, therefore saving on extensive experimentation. Practical Data Analysis in Chemistry exemplifies every aspect of theory applicable to data analysis using a short program in a Matlab or Excel spreadsheet, enabling the reader to study the programs, play with them and observe what happens. Suitable data are generated for each example in short routines, this ensuring a clear understanding of the data structure. Chapter 2 includes a brief introduction to matrix algebra and its implementation in Matlab and Excel while Chapter 3 covers the theory required for the modelling of chemical processes. This is followed by an introduction to linear and non-linear least-squares fitting, each demonstrated with typical applications. Finally Chapter 5 comprises a collection of several methods for model-free data analyses.

  • Statistical Design - Chemometrics

    • 1st Edition
    • Volume 25
    • Roy E Bruns + 2 more
    • English
    Statistical Design-Chemometrics is applicable to researchers and professionals who wish to perform experiments in chemometrics and carry out analysis of the data in the most efficient way possible. The language is clear, direct and oriented towards real applications. The book provides 106 exercises with answers to accompany the study of theoretical principles. Forty two cases studies with real data are presented showing designs and the complete statistical analyses for problems in the areas chromatography, electroanalytical and electrochemistry, calibration, polymers, gas adsorption, semiconductors, food technology, biotechnology, photochemistry, catalysis, detergents and ceramics. These studies serve as a guide that the reader can use to perform correct data analyses.

  • Design and Optimization in Organic Synthesis

    Second Revised and Enlarged Edition
    • 1st Edition
    • Volume 24
    • Rolf Carlson + 1 more
    • English
    Revised, and updated Design and Optimization in Organic Synthesis presents strategies to explore experimental conditions and methodologies for systematic studies of entire reaction systems (substrates, reagent(s), catalyst(s), and solvents). Chemical phenomena are not usually the result of a single factor and this book describes how statistically designed methods can be used to analyse and evaluate synthetic procedures. The methodology is based on multivariate statistical techniques. The accompanying CD contains data tables and programmes. This book is essential reading for anyone working in process design and development in fine chemicals or the pharmaceutical industry, and is suitable for those with no experience in the field.

  • Sample Preparation for Trace Element Analysis

    • 1st Edition
    • Volume 41
    • Zoltan Mester + 1 more
    • English
    Following the collection of a sample, every analytical chemist will agree that its subsequent preservation and processing are of paramount importance. The availability of high performance analytical instrumentation has not diminished this need for careful selection of appropriate pretreatment methodologies, intelligently designed to synergistically elicit optimum function from these powerful measurement tools. Sample Preparation for Trace Element Analysis is a modern, comprehensive treatise, providing an account of the state-of-the art on the subject matter. The book has been conceived and designed to satisfy the varied needs of the practicing analytical chemist. It is a multi-author work, reflecting the diverse expertise arising from its highly qualified contributors. The first five chapters deal with general issues related to the determination of trace metals in varied matrices, such as sampling, contamination control, reference materials, calibration and detection techniques. The second part of the book deals with extraction and sampling technologies (totaling 15 chapters), providing theoretical and practical hints for the users on how to perform specific extractions. Subsequent chapters overview seven major representative matrices and the sample preparation involved in their characterization. This portion of the book is heavily based on the preceding chapters dealing with extraction technologies. The last ten chapters are dedicated to sample preparation for trace element speciation.

  • Nature-inspired Methods in Chemometrics: Genetic Algorithms and Artificial Neural Networks

    • 1st Edition
    • Volume 23
    • Riccardo Leardi
    • English
    In recent years Genetic Algorithms (GA) and Artificial Neural Networks (ANN) have progressively increased in importance amongst the techniques routinely used in chemometrics. This book contains contributions from experts in the field is divided in two sections (GA and ANN). In each part, tutorial chapters are included in which the theoretical bases of each technique are expertly (but simply) described. These are followed by application chapters in which special emphasis will be given to the advantages of the application of GA or ANN to that specific problem, compared to classical techniques, and to the risks connected with its misuse. This book is of use to all those who are using or are interested in GA and ANN. Beginners can focus their attentions on the tutorials, whilst the most advanced readers will be more interested in looking at the applications of the techniques. It is also suitable as a reference book for students.

  • Quantitative Column Liquid Chromatography

    A Survey of Chemometric Methods
    • 1st Edition
    • Volume 29
    • S.T. Balke
    • English

  • Handbook of Chemometrics and Qualimetrics

    • 1st Edition
    • Volume AB
    • English

  • Handbook of Chemometrics and Qualimetrics

    Part B
    • 1st Edition
    • Volume 20B
    • English

  • Handbook of Chemometrics and Qualimetrics

    Part A
    • 1st Edition
    • Volume 20A
    • English

  • Data Analysis for Hyphenated Techniques

    • 1st Edition
    • Volume 17
    • E.J. Karjalainen + 1 more
    • English
    Based on a concrete set of working MATLAB programs, the book begins with a short program of snippets describing basic principles and proceeds to a complete application program filling a central analytical need: obtaining pure spectra from the observed overlapping spectra, with standard deviations for thesolutions obtained.The strength of the book is the open nature of the programs. All programs can be read, tested and modified by the user. The mathematical principles needed for the proper treatment of experimental data are thoroughly described. The first part of the book describes how data iscollected, converted and prepared for the actual deconvolution. Practical working algorithms such as the Savitzky-Golay smoothing method are emphasized. The reader can see how searches in spectral libraries can be greatly speeded up by proper formulation of the calculation. Basic signal processing is described by illustrative examples.The main part of the book describes the deconvolution of overlapping chromatographic peaks. Principle component analysis is described and used as a useful tool. The main emphasis is a discussion of a deconvolution method, OSCAR (Optimization by Stepwise Constraining of Alternating Regression), developed by the authors. The results can be validated as OSCAR calculates confidence intervals for the spectra and elution curves.For users who do not want to enter the programs by hand a separate CD-ROM is available. It contains the programs and extensive sample data files. The CD-ROM has instructional multimedia showing step by step how the programs are used for the problems in the book. The MATLAB programs and datafiles can be directly run on Windows® and Macintosh® computers having a MATLAB interpreter.

  • Adaption of Simulated Annealing to Chemical Optimization Problems

    • 1st Edition
    • Volume 15
    • J.H. Kalivas
    • English
    Optimization problems occurring regularly in chemistry, vary from selecting the best wavelength design for optimal spectroscopic concentration predictions to geometry optimization of atomic clusters and protein folding. Numerous optimization tactics have been explored to solve these problems. While most optimizers maintain the ability to locate global optima for simple problems, few are robust against local optima convergence with regard to difficult or large scale optimization problems. Simulated annealing (SA) has shown a great tolerance to local optima convergence and is often called a global optimizer. The optimizaton algorithm has found wide use in numerous areas such as engineering, computer science, communication, image recognition, operation research, physics, and biology. Recently, SA and variations thereof have shown considerable success in solving numerous chemical optimization problems. The main thrust of this book is to demonstrate the use of SA in a wide range of chemical problems.The potentiality of SA, GSA and other modifications of SA to serve specific needs in a variety of chemical disciplines are covered. A detailed discussion on SA and GSA is given in Chapter 1, presenting the theoretical framework from which a computer program can be written by the reader. The remainder of the book describes applications of SA type algorithms to a diverse set of chemical problems. The final chapter contains an algorithm for GSA written in the MatLab programming environment. This program can be easily adapted to any optimization problem and with only slight modifications, can be altered to perform SA. A general flowchart is also given.

  • Intelligent Software for Chemical Analysis

    • 1st Edition
    • Volume 13
    • L.M.C. Buydens + 1 more
    • English
    Various emerging techniques for automating intelligent functions in the laboratory are described in this book. Explanations on how systems work are given and possible application areas are suggested. The main part of the book is devoted to providing data which will enable the reader to develop and test his own systems. The emphasis is on expert systems; however, promising developments such as self-adaptive systems, neural networks and genetic algorithms are also described. The book has been written by chemists with a great deal of practical experience in developing and testing intelligent software, and therefore offers first-hand knowledge. Laboratory staff and managers confronted with commercial intelligent software will find information on the functioning, possibilities and limitations thereof, enabling them to select and use modern software in an optimum fashion. Finally, computer scientists and information scientists will find a wealth of data on the application of contemporary artificial intelligence techniques.

  • Experimental Design: A Chemometric Approach

    • 2nd Edition
    • Volume 11
    • S.N. Deming + 1 more
    • English
    Now available is the second edition of a book which has been described as "...an exceptionally lucid, easy-to-read presentation... would be an excellent addition to the collection of every analytical chemist. I recommend it with great enthusiasm." (Analytical Chemistry)N.R. Draper reviewed the first edition in Publication of the International Statistical Institute "...discussion is careful, sensible, amicable, and modern and can be recommended for the intended readership."The scope of the first edition has been revised, enlarged and expanded. Approximately 30% of the text is new. The book first introduces the reader to the fundamentals of experimental design. Systems theory, response surface concepts, and basic statistics serve as a basis for the further development of matrix least squares and hypothesis testing. The effects of different experimental designs and different models on the variance-covariance matrix and on the analysis of variance (ANOVA) are extensively discussed. Applications and advanced topics (such as confidence bands, rotatability, and confounding) complete the text. Numerous worked examples are presented.The clear and practical approach adopted by the authors makes the book applicable to a wide audience. It will appeal particularly to those with a practical need (scientists, engineers, managers, research workers) who have completed their formal education but who still need to know efficient ways of carrying out experiments. It will also be an ideal text for advanced undergraduate and graduate students following courses in chemometrics, data acquisition and treatment, and design of experiments.

  • Statistical Methods in Water Resources

    • 1st Edition
    • Volume 49
    • D.R. Helsel + 1 more
    • English
    Data on water quality and other environmental issues are being collected at an ever-increasing rate. In the past, however, the techniques used by scientists to interpret this data have not progressed as quickly. This is a book of modern statistical methods for analysis of practical problems in water quality and water resources.The last fifteen years have seen major advances in the fields of exploratory data analysis (EDA) and robust statistical methods. The 'real-life' characteristics of environmental data tend to drive analysis towards the use of these methods. These advances are presented in a practical and relevant format. Alternate methods are compared, highlighting the strengths and weaknesses of each as applied to environmental data. Techniques for trend analysis and dealing with water below the detection limit are topics covered, which are of great interest to consultants in water-quality and hydrology, scientists in state, provincial and federal water resources, and geological survey agencies.The practising water resources scientist will find the worked examples using actual field data from case studies of environmental problems, of real value. Exercises at the end of each chapter enable the mechanics of the methodological process to be fully understood, with data sets included on diskette for easy use. The result is a book that is both up-to-date and immediately relevant to ongoing work in the environmental and water sciences.

  • Multivariate Pattern Recognition in Chemometrics

    Illustrated by Case Studies
    • 1st Edition
    • Volume 9
    • R.G. Brereton
    • English
    Chemometrics originated from multivariate statistics in chemistry, and this field is still the core of the subject. The increasing availability of user-friendly software in the laboratory has prompted the need to optimize it safely. This work comprises material presented in courses organized from 1987-1992, aimed mainly at professionals in industry. The book covers approaches for pattern recognition as applied, primarily, to multivariate chemical data. These include data reduction and display techniques, principal components analysis and methods for classification and clustering. Comprehensive case studies illustrate the book, including numerical examples, and extensive problems are interspersed throughout the text. The book contains extensive cross-referencing between various chapters, comparing different notations and approaches, enabling readers from different backgrounds to benefit from it and to move around chapters at will. Worked examples and exercises are given, making the volume valuable for courses. Tutorial versions of SPECTRAMAP and SIRIUS are optionally available as a Software Supplement, at a low price, to accompany the text.

  • Scientific Computing and Automation (Europe) 1990

    • 1st Edition
    • Volume 6
    • E.J. Karjalainen
    • English
    This book comprises a large selection of papers presented at the second European Scientific Computing and Automation meeting (SCA 90 (Europe)) which was held in June 1990 in Maastricht, The Netherlands. The increasing use of computers for making measurements, interpreting data, and filing results brings a new unity to science. SCA concentrates on common computer-based tools which are useful in several disciplines. Practical problems in laboratory automation, robotics and information management with LIMS are covered in depth. The process of designing and acquiring a LIMS is described and standards for data transfer between instruments, between LIMS and instruments and between different LIMS are discussed. The applications of statistics and expert systems are covered in several chapters. Strategies for drug design are discussed with various practical examples. Finally the display of scientific results as images and computer-based animations is demonstrated by several examples with their color illustrations. The book should be of interest to those managing R&D projects, doing research in laboratories, acquiring or planning LIMS, designing instruments and laboratory automation systems and those involved in data analysis of scientific results.

  • Chemometrics Tutorials

    Collected from Chemometrics and Intelligent Laboratory Systems - An International Journal, Volumes 1-5
    • 1st Edition
    • R.G. Brereton + 5 more
    • English
    The journal Chemometrics and Intelligent Laboratory Systems has a specific policy of publishing tutorial papers, (i.e. articles aiming to discuss and illustrate the application of chemometric and other techniques) solicited from leading experts in the varied disciplines relating to this subject. This book comprises reprints of tutorials from the first 5 volumes of this journal, covering the period from late 1986 to mid 1989. The authors of the papers include analytical, organic and environmental chemists, statisticians, pharmacologists, geologists, geochemists, computer scientists and biologists, which reflects the strong interdisciplinary communication. The papers have been reorganized into major themes, covering most of the main areas of chemometrics. This book is intended both as a personal reference text and as a useful background for courses in chemometrics and laboratory computing.

  • Chemometrics

    A Textbook
    • 1st Edition
    • Volume 2
    • S.N. Deming + 4 more
    • English
    Most chemists, whether they are biochemists, organic, analytical, pharmaceutical or clinical chemists and many pharmacists and biologists need to perform chemical analysis. Consequently, they are not only confronted with carrying out the actual analysis, but also with problems such as method selection, experimental design, optimization, calibration, data acquisition and handling, and statistics in order to obtain maximum relevant chemical information. In other words: they are confronted with chemometrics. This book on chemometrics, written by some of the leaders in the field, aims to provide a thorough, up-to-date introduction to this subject. The reader is given the opportunity to acquaint himself with the tools used in this discipline and the way in which they are applied. Some practical examples are given and the reader is shown how to select the appropriate tools in a given situation.As such the book provides the means to approach and solve analytical problems strategically and systematically, without the need for the reader to become a fully-fledged chemometrician. The authors' aim was to write a tutorial book which would be useful to readers at every level in this field.

  • Experimental Design

    A Chemometric Approach
    • 1st Edition
    • Volume 3
    • S.N. Deming + 1 more
    • English
    Now available in a paperback edition is a book which has been described as ``...an exceptionally lucid, easy-to-read presentation... would be an excellent addition to the collection of every analytical chemist. I recommend it with great enthusiasm.'' (Analytical Chemistry). Unlike most current textbooks, it approaches experimental design from the point of view of the experimenter, rather than that of the statistician. As the reviewer in `Analytical Chemistry' went on to say: ``Deming and Morgan should be given high praise for bringing the principles of experimental design to the level of the practicing analytical chemist.''.The book first introduces the reader to the fundamentals of experimental design. Systems theory, response surface concepts, and basic statistics serve as a basis for the further development of matrix least squares and hypothesis testing. The effects of different experimental designs and different models on the variance-covariance matrix and on the analysis of variance (ANOVA) are extensively discussed. Applications and advanced topics (such as confidence bands, rotatability, and confounding) complete the text. Numerous worked examples are presented.The clear and practical approach adopted by the authors makes the book applicable to a wide audience. It will appeal particularly to those with a practical need (scientists, engineers, managers, research workers) who have completed their formal education but who still need to know efficient ways of carrying out experiments. It will also be an ideal text for advanced undergraduate and graduate students following courses in chemometrics, data acquisition and treatment, and design of experiments.