Software Development in Chemistry 4

1. Representation of Chemical Structures; Factual Databases.- Chemical Substructure Search on CD-ROM.- Documentation of Special Bond Types and Evaluation of Factual Data from "B-Base".- AUTONOM: Automatic Generation of IUPAC-Names from Structural Input.- Keys to the Beilstein Database (A Ring Searching Algorithm).- The Integration of the Cambridge Crystallographic Data Files into the Relational Information Network of the German Cancer Research Center.- The Gmelin Information System - The Connection between Handbook and Database.- The WODCA System (An Integrating Environment for the Chemist).- 2. Structure and Properties; Bridging the Gap.- Computer-Assisted Analysis of Qualitative Structure/Activity Relations of Organic Molecules.- Prediction of the Threshold Soot Index for Hydrocarbon Fuels with Randic's Topological Indices.- A Graph Theoretical Method to Estimate Substance Date.- PIMO, a Program Visualizing HMO Results by Producing Transferable Graphics Output.- The Calculation of Electrolyte Solution Properties with the Help of the ELDAR Data and Method Bank Exemplified by Electrolyte Conductance.- 3. Molecular Modelling.- Triangulation of Molecular Surfaces.- MOBY: Molecular Modelling on the PC.- ROCOCO: Reference Online Library for the Computer Aided Construction of Molecular Geometries. Computer Aided Construction of Realistic Molecular Models Using a Knowledge Base (I).- MMGEO - A Versatile Tool for MMX Users.- 4. Spectral Data; Acquisition and Interpretation.- JCAMP - DX, A Standard.- Automatic Interpretation of 2D-NMR-Spectra [1].- CDDS - A Personal Computer Based System for Automated Interpretation of GC/MS-Analyses.- EDAS-MS - Exploratory Data Analysis of Mass Spectra.- Towards the Automatic Generation of a Mass Spectrum from the Structure ofa Compound.- Factor Analysis of Spectral Data from Chemical Reactions.- Normalization of in Situ-Spectra in Thin Layer Chromatography.- Algorithms for Use in Purity Control of Drugs Using a UV-Spectroscopy.- DSYM-PC A