Expert Systems in Chemistry Research: 1st Edition (Hardback) book cover

Expert Systems in Chemistry Research

1st Edition

By Markus C. Hemmer

CRC Press

416 pages | 91 B/W Illus.

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Hardback: 9781420053234
pub: 2007-12-13
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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

Subject Categories

BISAC Subject Codes/Headings:
COM051240
COMPUTERS / Software Development & Engineering / Systems Analysis & Design
SCI013050
SCIENCE / Chemistry / Physical & Theoretical
SCI013060
SCIENCE / Chemistry / Industrial & Technical