IR spectra simulation and information processing on the WWW

Chimia

Volumn 52, Issue 11, 1998, Pages 678-682

  Selzer, Paul ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0013274408     PISSN: 00094293     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (12)

1. J.H. Schuur, P. Selzer, J. Gasteiger, 'The Coding of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activitiy', J. Chem. Inf. Comput. Sci. 1996, 36, 334-344.
2. J. Gasteiger, J. Zupan, 'Neuronale Netze in der Chemie', Angew. Chem. 1993, 105, 510; ibid., Int. Ed. Engl. 1993, 32, 503.
3. J. Gasteiger, J. Zupan, 'Neuronale Netze in der Chemie', Angew. Chem. 1993, 105, 510; ibid., Int. Ed. Engl. 1993, 32, 503.
4. J. Sadowski, J, Gasteiger, G. Klebe, 'Comparison of Automatic Three-Dimensional Model-Builders Using 639 X-Ray Structures', J. Chem. Inf. Comput. Sci. 1994, 34, 1000.
5. J. Gasteiger, M. Marsili, 'Iterative Partial Equalisation of Orbital Electronegativity - A Rapid Access to Atomic Charges', J. Chem. Soc., Perkin Trans. 2 1984, 559.
6. M.D. Guillen, J. Gasteiger, 'Extension of the Method of Iterative Partial Equalization of Orbital Electronegativity to Small Ring Systems', Tetrahedron 1983, 39, 1331.
7. The experimental data were taken from the SpecInfo IR database.
8. D. Weininger, 'SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules', J. Chem. Inf. Comput. Sci. 1988, 28, 31. SMILES pages in the Internet: http://www.daylight.com/dayhtml/smiles/ smiles-intro.html; http://www2.ccc.uni-erlangen.de/services/smiles.html.
9. Developed by Dr. Peter Ertl, Novartis Crop Protection AG, CH-4002 Basel.
10. A. Krassavine, Chimia 1998, 52, 668.
11. JAVA Applet, courtesy of Cherwell Scientific.
12. R.S. McDonal, P.A. Wilks, 'CAMP-DX: A Standard Form for the Exchange of Infrared Spectra in Computer-Readable Form', J. Appl. Spectrosc. 1988, 42, 151.