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Expert Systems in Chemistry Research




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ISBN 9781420053234
Published December 13, 2007 by CRC Press
416 Pages - 91 B/W Illustrations

 
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Book Description

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.

Table of Contents

INTRODUCTION
What We Are Talking About
The Concise Summary
Some Initial Thoughts
BASIC CONCEPTS OF EXPERT SYSTEMS
What Are Expert Systems?
The Conceptual Design of an Expert System
Knowledge and Knowledge Representation
Reasoning
The Fuzzy World
Gathering Knowledge — Knowledge Engineering
DEVELOPMENT TOOLS FOR EXPERT SYSTEMS
The Technical Design of Expert Systems
Imperative versus Declarative Programming
List Processing (LISP)
Programming Logic — PROLOG
NASA’s Alternative — C Language Integrated Production System (CLIPS)
Java-Based Expert Systems — JESS
Rule Engines — JBoss Rules
Languages for Knowledge Representation
Advanced Development Tools
DEALING WITH CHEMICAL INFORMATION
Structure Representation
Searching for Chemical Structures
Describing Molecules
Descriptive Statistics
Capturing Relationships — Principal Components
Transforming Descriptors
Learning from Nature — Artificial Neural Networks
Genetic Algorithms (GAs)
APPLYING MOLECULAR DESCRIPTORS
Radial Distribution Functions
Making Things Comparable — Postprocessing of RDF Descriptors
Adding Properties — Property-Weighted Functions
Describing Patterns
From the View of an Atom — Local and Restricted RDF Descriptors
Straight or Detour — Distance Function Types
Constitution and Conformation
Constitution and Molecular Descriptors
Constitution and Local Descriptors
Constitution and Conformation in Statistical Evaluations
Extending the Dimension — Multidimensional Function Types
Emphasizing the Essential — Wavelet Transforms
A Tool for Generation and Evaluation of RDF Descriptors — ARC
Synopsis
EXPERT SYSTEMS IN FUNDAMENTAL CHEMISTRY
How It Began — The DENDRAL Project
A Forerunner in Medical Diagnostics
Early Approaches in Spectroscopy
Creating Missing Information — Infrared Spectrum Simulation
From the Spectrum to the Structure — Structure Prediction
From Structures to Properties
Dealing with Localized Information — Nuclear Magnetic Resonance Spectroscopy
Applications in Analytical Chemistry
Simulating Biology
Supporting Organic Synthesis
EXPERT SYSTEMS IN OTHER AREAS OF CHEMISTRY
Bioinformatics
Environmental Chemistry
Geochemistry and Exploration
Engineering
EXPERT SYSTEMS IN THE LABORATORY ENVIRONMENT
Regulations
The Software Development Process
Knowledge Management
Data Warehousing
The Basis — Scientific Data Management Systems
Managing Samples — Laboratory Information Management Systems (LIMS)
Tracking Workflows — Workflow Management Systems
Scientific Documentation — Electronic Laboratory Notebooks (ELNs)
Scientific Workspaces
Interoperability and Interfacing
Access Rights and Administration
Electronic Signatures, Audit Trails, and IP Protection
Approaches for Search and Reuse of Data and Information
A Bioinformatics LIMS Approach
Handling Process Deviations
Rule-Based Verification of User Input
OUTLOOK
Attempting a Definition
Some Critical Considerations
Looking Forward
INDEX
*Each chapter contains an Introduction, References, and a Concise Summary of the most important concepts

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