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Lecture of Prof. J. Gasteiger


Identification of Degradation Products by Combined Simulation of Reactions and of Infrared Spectra

Problem

Combination of Reaction and Infrared Simulation

Reaction Prediction with EROS7

Structure of an EROS Rule File

Structure of a Reaction Rule

Reaction Generators of EROS7

PETRA

Examples of s-Triazine Herbicides

Degradation Reactions of s-Triazines in Soil

Degradation Reactions of s-Triazines in Soil

Degradation Reactions of s-Triazines in Soil

Half-Lifes of Triazines in Soil

Estimated First Order Rate Constants
for Reductive Dealkylation

Degradation of Prometon: Input Specifications

Reaction Prediction

Simulated Degradation of Atrazine in Soil

Yearly Application of Prometon

Ab Initio Calculation of IR Spectra

Simulation of IR Spectra

Simulation of Infrared Spectra

CORINA: General Principles

3D Structure Generator CORINA

3D Structure Generator CORINA

Access to CORINA

Structure Coding: RDF Code

Coding Procedure

Effects of Heteroatoms

Coding of IR Spectra

Architecture of the Kohonen Network

Training of a Counterpropagation (CPG) Network

Query Driven Selection of a Training Set

Training of a Counterpropagation (CPG) Network

Simulation of Infrared Spectra

Reaction Prediction

Simulation of the Corresponding IR Spectra

Comparison of IR Spectra

Substance Identification

Molecules

Structure Representation

References

Acknowledgments