Expert Systems In Chemistry Research

Description:
Expert systems allow scientists to more efficiently access, manage, and apply data and specialized knowledge from various disciplines to their own research. Focusing on one of the newest areas in chemistry, 'Expert Systems in Chemistry Research' explains the general scientific basis and computational principles behind expert systems. The book highlights current capabilities for planning and monitoring experiments, scientific data management and interpretation, chemical characterization, problem solving, and offers practical strategies for encoding chemical data. It illustrates how expert systems can improve scientific workflows and support decision-making processes, and critically discusses the challenges emerging from integrating expert systems into existing laboratory software and instrumentation.

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

Author Biography:
Fresenius University of Applied Sciences, Cologne, Germany