Expert systems in chemistry research. (©2008)

• Record Type: Book
• Further Information: Note: Markus C. Hemmer.
• Other Names: Hemmer, Markus C
• 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
• Publisher Details: Boca Raton, FL : CRC Press
• Publication Date: 2008
• Copyright Date: 2008
• Extent: 1 online resource (xxii, 393 pages), illustrations
• Subjects: 542/.85633; Chemistry -- Data processing; Chemistry -- Research; SCIENCE -- Chemistry -- Clinical; Chemistry -- Data processing; Chemistry -- Research; Electronic books
• Languages: English
• ISBNs: 9781420053241; 1420053248
• Related ISBNs: 9781420053234; 142005323X
• Notes: Note: Includes bibliographical references and index.; Note: Print version record.
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.