Intelligent Software For Chemical Analysis

Author : L.M.C. Buydens,P.J. Schoenmakers
Publisher : Elsevier
Page : 346 pages
File Size : 54,7 Mb
Release : 1993-09-03
Category : Computers
ISBN : 0080868401

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Intelligent Software for Chemical Analysis by L.M.C. Buydens,P.J. Schoenmakers Pdf

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.

Author : Marcel Maeder,Yorck-Michael Neuhold
Publisher : Elsevier
Page : 340 pages
File Size : 51,9 Mb
Release : 2007-08-10
Category : Science
ISBN : 0080548830

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Practical Data Analysis in Chemistry by Marcel Maeder,Yorck-Michael Neuhold Pdf

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. * Includes a solid introduction to the simulation of equilibrium processes and the simulation of complex kinetic processes. * Provides examples of routines that are easily adapted to the processes investigated by the reader * 'Model-based' analysis (linear and non-linear regression) and 'model-free' analysis are covered

Author : Beata Walczak
Publisher : Elsevier
Page : 571 pages
File Size : 53,7 Mb
Release : 2000-05-10
Category : Science
ISBN : 9780080543741

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Wavelets in Chemistry by Beata Walczak Pdf

Wavelets seem to be the most efficient tool in signal denoising and compression. They can be used in an unlimited number of applications in all fields of chemistry where the instrumental signals are the source of information about the studied chemical systems or phenomena, and in all cases where these signals have to be archived. The quality of the instrumental signals determines the quality of answer to the basic analytical questions: how many components are in the studied systems, what are these components like and what are their concentrations? Efficient compression of the signal sets can drastically speed up further processing such as data visualization, modelling (calibration and pattern recognition) and library search. Exploration of the possible applications of wavelets in analytical chemistry has just started and this book will significantly speed up the process. The first part, concentrating on theoretical aspects, is written in a tutorial-like manner, with simple numerical examples. For the reader's convenience, all basic terms are explained in detail and all unique properties of wavelets are pinpointed and compared with the other types of basis function. The second part presents applications of wavelets from many branches of chemistry which will stimulate chemists to further exploration of this exciting subject.

Author : M.M.W.B. Hendriks,J.H. de Boer,A.K. Smilde
Publisher : Elsevier
Page : 345 pages
File Size : 49,6 Mb
Release : 1996-12-11
Category : Technology & Engineering
ISBN : 0080540635

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Robustness of Analytical Chemical Methods and Pharmaceutical Technological Products by M.M.W.B. Hendriks,J.H. de Boer,A.K. Smilde Pdf

In analytical chemistry and pharmaceutical technology attention is increasingly focussed on improving the quality of methods and products. This book aims at fostering the awareness of the potential of existing mathematical and statistical methods to improve this quality. It provides procedures and ideas on how to make a product or a method less sensitive to small variations in influencing factors. Major issues covered are robustness and stability improvement and ruggedness testing. General strategies and a theoretical introduction to these methods are described, and thorough overviews of methods used in both application areas and descriptions of practical applications are given. Features of this book: • Gives a good overview of mathematical and statistical methods used in two application areas, i.e. pharmaceutical technology and analytical chemistry • Illustrates the different approaches available to attain robustness • Gives ideas on how to use methods in practical situations. The book is intended for those who develop and optimize, and are responsible for the overall quality of, analytical methods and pharmaceutical technological products and procedures.

Author : D.N. Rutledge
Publisher : Elsevier
Page : 547 pages
File Size : 47,5 Mb
Release : 1996-06-10
Category : Science
ISBN : 0080541208

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Signal Treatment and Signal Analysis in NMR by D.N. Rutledge Pdf

Signal analysis and signal treatment are integral parts of all types of Nuclear Magnetic Resonance. In the last ten years, much has been achieved in the development of dimensional spectra. At the same time new NMR techniques such as NMR Imaging and multidimensional spectroscopy have appeared, requiring entirely new methods of signal analysis. Up until now, most NMR texts and reference books limited their presentation of signal processing to a short introduction to the principles of the Fourier Transform, signal convolution, apodisation and noise reduction. To understand the mathematics of the newer signal processing techniques, it was necessary to go back to the primary references in NMR, chemometrics and mathematics journals. The objective of this book is to fill this void by presenting, in a single volume, both the theory and applications of most of these new techniques to Time-Domain, Frequency-Domain and Space-Domain NMR signals. Details are provided on many of the algorithms used and a companion CD-ROM is also included which contains some of the computer programs, either as source code or in executable form. Although it is aimed primarily at NMR users in the medical, industrial and academic fields, it should also interest chemometricians and programmers working with other techniques.

Author : E.J. Karjalainen,U.P. Karjalainen
Publisher : Elsevier
Page : 470 pages
File Size : 53,8 Mb
Release : 1996-03-14
Category : Science
ISBN : 0080544754

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Data Analysis for Hyphenated Techniques by E.J. Karjalainen,U.P. Karjalainen Pdf

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 the solutions 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 is collected, 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 data files can be directly run on Windows® and Macintosh® computers having a MATLAB interpreter.

Author : Paul De Bièvre,Helmut Günzler
Publisher : Springer Science & Business Media
Page : 308 pages
File Size : 42,5 Mb
Release : 2005-12-06
Category : Science
ISBN : 9783540270935

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Traceability in Chemical Measurement by Paul De Bièvre,Helmut Günzler Pdf

Metrological traceability of chemical measurement results means the establishment of a relation to metrological stated references through an unbroken chain of comparisons. This volume collects 56 outstanding papers on the topic, mostly published in the period 2000-2003 in the journal "Accreditation and Quality Assurance". They provide the latest understanding, and possibly the rationale why it is important to integrate the concept of metrological traceability including suitable measurement standards such as certified reference materials, into the standard measurement procedures of every analytical laboratory. In addition, this anthology considers the benefits to both the analytical laboratory and the user of the measurement results.

Author : I.E. Frank,Roberto Todeschini
Publisher : Elsevier
Page : 364 pages
File Size : 40,5 Mb
Release : 1994-09-30
Category : Education
ISBN : 008086841X

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The Data Analysis Handbook by I.E. Frank,Roberto Todeschini Pdf

Analyzing observed or measured data is an important step in applied sciences. The recent increase in computer capacity has resulted in a revolution both in data collection and data analysis. An increasing number of scientists, researchers and students are venturing into statistical data analysis; hence the need for more guidance in this field, which was previously dominated mainly by statisticians. This handbook fills the gap in the range of textbooks on data analysis. Written in a dictionary format, it will serve as a comprehensive reference book in a rapidly growing field. However, this book is more structured than an ordinary dictionary, where each entry is a separate, self-contained entity. The authors provide not only definitions and short descriptions, but also offer an overview of the different topics. Therefore, the handbook can also be used as a companion to textbooks for undergraduate or graduate courses. 1700 entries are given in alphabetical order grouped into 20 topics and each topic is organized in a hierarchical fashion. Additional specific entries on a topic can be easily found by following the cross-references in a top-down manner. Several figures and tables are provided to enhance the comprehension of the topics and a list of acronyms helps to locate the full terminologies. The bibliography offers suggestions for further reading.

Author : K. Schügerl,K.-H. Bellgardt
Publisher : Springer Science & Business Media
Page : 639 pages
File Size : 51,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642597350

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Bioreaction Engineering by K. Schügerl,K.-H. Bellgardt Pdf

Alongside presenting the fundamentals, this book reviews the state of the art of mathematical modeling and control of bioprocesses, while demonstrating the application in various biological systems important to industry. At the same time, the application of different types of models and control strategies are illustrated, taking into account the recent developments in reactor modeling. In addition to modeling and control, the metabolic flux analysis and the metabolic design and their application to bioprocesses are considered.

Author : J.H. Kalivas
Publisher : Elsevier
Page : 472 pages
File Size : 55,5 Mb
Release : 1995-08-01
Category : Technology & Engineering
ISBN : 0080544746

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Adaption of Simulated Annealing to Chemical Optimization Problems by J.H. Kalivas Pdf

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.

Author : S.N. Deming,Y. Michotte,D.L. Massart,L. Kaufman,B.G.M. Vandeginste
Publisher : Elsevier
Page : 501 pages
File Size : 49,9 Mb
Release : 1988-02-01
Category : Science
ISBN : 9780080868295

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Chemometrics by S.N. Deming,Y. Michotte,D.L. Massart,L. Kaufman,B.G.M. Vandeginste Pdf

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.

Author : Riccardo Leardi
Publisher : Elsevier
Page : 402 pages
File Size : 49,5 Mb
Release : 2003-12-03
Category : Science
ISBN : 0080522629

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Nature-inspired Methods in Chemometrics: Genetic Algorithms and Artificial Neural Networks by Riccardo Leardi Pdf

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. Subject matter is steadily increasing in importance Comparison of Genetic Algorithms (GA) and Artificial Neural Networks (ANN) with the classical techniques Suitable for both beginners and advanced researchers

Author : Rolf Carlson,Johan E. Carlson
Publisher : Elsevier
Page : 594 pages
File Size : 45,5 Mb
Release : 2005-04-08
Category : Science
ISBN : 9780080455273

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Design and Optimization in Organic Synthesis by Rolf Carlson,Johan E. Carlson Pdf

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. * Contains recalculated models and redrawn figures, as well as new chapters on for example, the design of combinatorial libraries * Presents strategies to explore experimental conditions and methodologies * Enables the analysis and prediction of the best synthetic procedures

Author : Anonim
Publisher : Elsevier
Page : 729 pages
File Size : 49,8 Mb
Release : 1998-12-04
Category : Science
ISBN : 9780080887036

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Handbook of Chemometrics and Qualimetrics by Anonim Pdf

Author : A. R. Tyler
Publisher : Nova Publishers
Page : 252 pages
File Size : 41,6 Mb
Release : 2007
Category : Computers
ISBN : 1600216889

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Expert Systems Research Trends by A. R. Tyler Pdf

An expert system, also known as a knowledge based system, is a computer program that contains some of the subject-specific knowledge of one or more human experts. This class of program was first developed by researchers in artificial intelligence during the 1960s and 1970s and applied commercially throughout the 1980s. The most common form of expert systems is a program made up of a set of rules that analyse information usually supplied by the user of the system) about a specific class of problems, as well as providing mathematical analysis of the problem(s), and, depending upon their design, recommend a course of user action in order to implement corrections. It is a system that utilises what appear to be reasoning capabilities to reach conclusions. This book presents important research on in this dynamic field.