Computer-Assisted Applications and Information Needs for the Practicing Chemist

Abstract

The fundamental questions a chemist is faced with are: 1) What structure do I need for a certain property? (Structure - Property Relationships), 2) How can I synthesize this structure? (Synthesis Design), 3) What is the structure of my reaction product or of the compound that I have isolated in the environment? (Structure Elucidation). Chemists have addressed these problems by learning from prior experience, by making a series of experiments and then ordering their observations into a mental framework, making a model about the features that are important for a given system and then make predictions by analogy. In recent years powerful computer methods have been developed to mimic the information processing of the human brain by artificial neural networks. Neural networks need experimental data to be analyzed in an inductive learning process.