Spectroscopy

Spectral Data Bases and Interpretation Systems

H. Lohninger
Vienna University of Technology

This website contains the material which has been presented at the COMPANA 1998,
Sept-15 to Sept-18, 1998, at the University of  Duisburg, Germany.


 


Abtract: The growing need for spectral data bases is tightly coupled to recent efforts to achieve automatic structure elucidation. While most systems are still dedicated to particular spectroscopic methods, hyphenated approaches begin to show up. This combination of several spectroscopic techniques further pushes the need for larger and more accurate data bases. 

This lecture will present a survey on available data bases as well as an overview on interpretation systems covering all major types of spectroscopy. In addition, a comprehensive collection of Internet resources will be provided. 

The general concepts behind the automatic interpretation of spectral data will be delineated, identifying both advantages and drawbacks of such systems. As the interpretation of spectral data is governed by the goal to elucidate unknown structures, emphasis will be put on the relationships between spectra and structures. A closer look at a few exemplary interpretation system will provide some additional background information on the topic.