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Expert systems allow scientists to access, manage, and apply data and specialized knowledge from various disciplines to their own research. Expert Systems in Chemistry Research explains the general scientific basis and computational principles behind expert systems and demonstrates how they can improve the efficiency of scientific workflows and support decision-making processes.

Focused initially on clarifying the fundamental concepts, limits, and drawbacks of using computer software to approach human decision making, the author also underscores the importance of putting theory into practice. The book highlights current capabilities for planning and monitoring experiments, scientific data management and interpretation, chemical characterization, problem solving, and methods for encoding chemical data. It also examines the challenges as well as requirements, strategies, and considerations for implementing expert systems effectively in an existing laboratory software environment.

Expert Systems in Chemistry Research covers various artificial intelligence technologies used to support expert systems, including nonlinear statistics, wavelet transforms, artificial neural networks, genetic algorithms, and fuzzy logic. This definitive text provides researchers, scientists, and engineers with a cornerstone resource for developing new applications in chemoinformatics, systems design, and other emerging fields. ... Read more

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Intended specifically for practicing professionals and advanced students in chemistry and biochemistry, this invaluable book covers the full range of the computer applications in these fields, including numerical, nonnumerical, and graphics applications. New material includes multiple linear regression using MREG, principal-components analysis, Monte Carlo integration, parameterization of the force field, and molecular modeling software.

Major areas covered include:
* Error, Statistics, and the Floating-Point Number System
* Curve Fitting
* Multiple Linear Regression Analysis
* Numerical Integration
* Numerical Solution of Differential Equations
* Matrix Methods and Linear Equation Systems
* Random Numbers and Monte Carlo Simulation
* Simplex Optimization
* Chemical Structure Information Handling
* Mathematical Graph Theory
* Substructure Searching
* Molecular Mechanics and Molecular Dynamics
* Pattern Recognition
* Artificial Intelligence and Expert Systems
* Spectroscopic Library Searching and Structure Elucidation
* Graphical Display of Data and of Molecules

Whatever your area of research, this comprehensive, lucidly written book offers an indispensable resource of computer applications that will facilitate your work. ... Read more

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Zeolites and zeolite-like materials became important because of their ion exchange capacities and their outstanding catalytic properties. Millions of tons of zeolites have been produced in the past years for the oil refining industry alone and, in even greater quantities, as ion-exchanging softening agents for detergents. Numerous other applications, e.g., in environmental protection, farming, gas separation, medicine, and pharmacy, are known, making zeolites almost a necessity for daily life. Consequently, there are many research activities dealing with zeolite properties and characterization. However, a strictly systematic description of zeolite-type crystal structures was not available but is now presented in this series of volumes. It is designed as a reference work for zeolite chemists and materials scientists, but it also serves as a tool to interpret structural similarities and to derive new structures from known topologies.

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Covering the application of computer-aided methods to chemical problems, such as structural databases, spectra interpretation, predicting chemical properties and molecular shapes, this four-volume work provides both newcomers and advanced users as well as lecturers with a profound and comprehensive overview of this increasingly important field.

Closely related to practice, this handbook leads readers step-by-step through:

• Representation of molecular structures
• Data types
• Databases/Datasources
• Search methods
• Methods for data analysis
• Applications

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All the tools chemists need to analyze chemical data and produce more useful information

The statistical and mathematical methods of chemometrics present a wide array of modeling and processing tools for maximizing useful information from experimental data. These methods both reduce time spent in the laboratory and allow researchers to extract more information from data collected. However, understanding the advanced mathematical background of the latest of these approaches, as well as how to apply them, can still be a time-consuming endeavor for the working chemist.

Chemometrics: From Basics to Wavelet Transform provides a one-stop resource for comprehending the range of available chemometric methods, from basic principles to the theory and practice of wavelet transform. Covering the background of chemometrics, common signal processing techniques, and applications in analytical chemistry, this helpful guide also features:

• Simple language and illustrative examples
• Reviews of other methods in comparison to wavelet techniques
• References to print and online resources
• A companion FTP site with MATLAB® code and data sets

Throughout Chemometrics, the emphasis remains on giving practitioners a useful summary of the latest methods and their real-world applications. Right up to the most modern innovations of wavelet transform, Chemometrics combines timeliness with accessibility to offer chemists, biochemists, and advanced students a vital reference volume. ... Read more

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Pattern recognition and other chemometrical techniques are important tools in interpreting environmental data. This volume presents authoritatively state-of-the-art procedures for measuring and handling environmental data. The chapters are written by leading experts. ... Read more

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The first edition of this book was welcomed with great enthusiasm by teachers and students. It therefore seemed opportune to publish a second, revised, updated and extended edition. Unfortunately, Professor Fèlix Serratosa died before he could complete this task.

Some new material has been added, the more significant changes being:

1) The book has been restructured into two well-differentiated sections: Part A, dealing with conventional organic synthesis, and Part B, devoted exclusively to computer-assisted organic synthesis and based on the former Chapter 11 and Appendices 2, 3 and 4 of the first edition. As decided in advance, Part B was to be the sole responsibility of Dr. Josep Xicart, who prepared the first versions of the CHAOS (Computerisation and Heuristics Applied to Organic Synthesis) program under the direction of Professor Serratosa.

2) In Chapter 1, emphasis is placed on new objectives and targets, as well as on the role that organic synthesis should play in the future in new areas of supramolecular chemistry and bioorganic chemistry.

3) A more extended discussion on synthetic methods and strategies based on radical carbon-carbon bond-forming reactions has been included (Chapter 7).

4) Some new examples to illustrate the heuristic principles have been incorporated (Chapter 4).

5) The chapter on alicyclic stereoselection has been split into two chapters (9 and 10). Chapter 10, which is exclusively devoted to Sharpless's asymmetric epoxidation and dihyroxylation, has been written de novo. The most recent advances in catalytic stereoselective aldol are incorporated in Chapter 9.

6) In Chapter 11, which is new, the aim is to firstly, present a panoramic view of the most important methods for preparation of optically pure compounds in industrial scale (chirotechnology) and secondly, to give a brief insight into the new biological synthetic methodologies, such as the use of enzymes and catalytic monoclonal antibodies or abzymes, which are becoming more and more important and familiar to the synthetic organic chemist.

7) The chapter dealing with examples of retrosynthetic analysis and the corresponding total synthesis has been enlarged and includes new syntheses of natural products (Chapter 13).

8) The former Chapter 11 and Appendices 2, 3 and 4 devoted to computer assisted organic synthesis have been rewritten and constitute now Part B of the book. The following changes have been introduced: i) CHAOS version 3.0 for Macintosh and version 1.0 for PC Windows^® substitute CHAOS version 2.0 for IBM PC and compatibles, ii) The corresponding Instruction Manuals and Disconnection Tables of these new versions are included, iii) two 3½ inch diskettes with the new versions of CHAOS and CHAOSDBASE replace the diskette of version 2.0, iv) a new Appendix (Appendix B-1) with a brief introduction to Ugi's Theory of Constitutional Chemistry and to the programs EROS and IGOR has also been added.

9) The main improvements in CHAOS version 3.0 for Macintosh are: i) The unique numbering or canonical matrices, ii) new disconnections, which are more selective, iii) besides RINGS and SYNTHETICALLY SIGNIFICANT RINGS, the new version gives, if required, the PRIMARY RINGS. Other new options are SELECT and RESIZE in the menu EDIT, by which one can select part of a synthetic sequence or resize the molecule drawing, iv) the possibility to introduce new disconnections from inside the program CHAOS itself and work (if desired) with one's own chemistry, through CHAOSBASE. The aim of this program is to create DATABASES of new DISCONNECTIONS. Such DATABASES can be opened from the program CHAOS in such a manner that it allows to disconnect molecules according to the DISCONNECTIONS defined in the DATABASE (instead of disconnecting according to predefined ones implemented in CHAOS).

10) Mistakes and errors detected in the first edition have been corrected.
... Read more

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Pattern recognition and other chemometrical techniques are important tools in interpreting environmental data. This volume presents authoritatively state-of-the-art applications of measuring and handling environmental data. The chapters are written by leading experts. ... Read more

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Hardbound. ... Read more

Customer Reviews (1)

One of the best summary books from chemometrics.
Nowadays the science and research of the quantitative relationhips between chemical structure of compounds and their physico-chemical, chromatographic (or any other scientifically measurable) behaviour are in the ascendant. This rising begun with the wide-spread of cheap computational capacity andresulting the development of many new multivariate mathematical-statisticalmethods. These are more and more refined and more and more easier to usethem and give more and more information to the hand of scientists. The mainproblem, however, still exists: there is no statistically acceptablemmethod for measuring the significance level of multivariate methods.Therefore it is basically important for anybody, who wants to usemultivariate methods to draw inferences from its results, to exactly knowits mathematical background and employment fields.

These books areextremely useful for anybody who wants to learn about the newest methodsand to use more suitably the 'older' ones. Finally, this opus is worthycontinuation of Chatfield & Collins's book of "Introduction toMultivariate Analysis" and hoping become a basic handbook for anyscientists. ... Read more

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Physical processes, involving atomic phenomena, allow more and more precise time and frequency measurements. This progress is not possible without convenient processing of the respective raw data. This book describes the data processing at various levels: design of the time and frequency references, characterization of the time and frequency references, and applications involving precise time and/or frequency references.

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The thermodynamic properties of fluids are vital information for design, operation (including safety considerations) and maintenance in the fluid processing or continuous manufacturing industries. Among the thermodynamic properties, some are more important and pervasive with vapor pressure being possibly the most important of all. Practical handling of any fluid requires knowledge of its vapor pressure, and vapor pressure (or boiling point) is invariably among the first properties measured for any substance. ... Read more