Enhanced structure elucidation

Journal of Chemical Information and Computer Sciences

Volumn 36, Issue 2, 1996, Pages 244-248

  Neudert, Reinhard ^a   Penk, Michael ^a  

^a Chemical Concepts GmbH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0142079086     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci9500997     Document Type: Article

References (24)

1. Warr, W. Computer-Assisted Structure Elucidation. Anal. Chem. 1993, 65, 1045A-1050A. Warr, W. Computer-Assisted Structure Elucidation. Anal. Chem. 1993, 65, 1087A-1095A.
2. Warr, W. Computer-Assisted Structure Elucidation. Anal. Chem. 1993, 65, 1045A-1050A. Warr, W. Computer-Assisted Structure Elucidation. Anal. Chem. 1993, 65, 1087A-1095A.
3. Bremser, W.; Grzonka M., SpecInfo - A Multidimensional Spectroscopic Interpretation System. Mikrochim. Acta II 1991, 483-91.
4. Kalchhauser, H.; Robien, W. CSEARCH: A Computer Program for Identification of Organic Compounds and Fully Automated Assignment of Carbon-13 Nuclear Magnetic Resonance Spectra. J. Chem. Inf. Comput. Sci. 1985, 25, 103-108.
5. v. d. Lieth, W.; Seil, J.; I. Köhler, I.; Opferkuch, H. J. CNMR Databank Techniques as Analytical Tools Magn. Res. Chem. 1985, 23, 1048-57.
6. Bremser, W.; Fachinger, W. Multidimensional Spectroscopy. Magn. Res. Chem. 1985, 23, 1056-1071.
7. Bremser, W. HOSE - A Novel Substructure Code. Anal. Chim. Acta 1978, 103, 355-365.
8. Bürgin Schaller, R.; Pretsch, E. A Computer Program for the Automatic Estimation of 1H NMR Chemical Shifts Anal. Chim. Acta 1994, 290, 295.
9. SpecTool; Chemical Concepts GmbH: D-69442 Weinheim, Germany.
10. I*SEE, Integrated Structure Elucidation Environment; Chemical Concepts GmbH, D-69442 Weinheim, Germany.
11. Gasteiger, J.; Hanebeck, W.; Schulz, K. P. Prediction of Mass Spectra from Structural Information. J. Chem. Inf. Comput. Sci. 1992, 32, 264-271.
12. Otto, M.; Gasteiger, J.; Zupan, J.; Herges, R. Project Interpretation of Infrared Spectra; 1992-1995, supported by the German Federal Ministry of Research.
13. Affolter, C.; Clerc, J. T. Prediction of Infrared Spectra from Chemical Structures of Organic Compounds Using Neural Networks. Chemom. Intell. Lab. Syst. 1993, 21, 151-157.
14. Gray, N. A. B. Computer-Assisted Structure Elucidation: John Wiley & Sons: New York, 1986.
15. Funatsu, K.; Miyabayashi, N.; Sasaki, S. I. J. Further Development of Structure Generation in the Automated Structure Elucidation System CHEMICS. J. Chem. Inf. Comput. Sci. 1988, 28, 18-28.
16. Christie, B. D.; Munk, M. E. J. Chem. Inf. Comput. Sci. 1988, 28, 87.
17. CHEMICS; Toyohashi University, Japan (see ref 14).
18. X-Pert; Bruker Company, Germany, 1994.
19. SpecInfo; Chemical Concepts GmbH, D-69442 Weinheim, Germany.
20. Neudert, R.; Bremser, W.; Wagner, H. Multidimensional Computer Evaluation of Mass Spectra. Org. Mass Spectrom. 1987, 22, 321-29.
21. Grzonka, M. On the Understanding of the Results of NMR Spectra Prediction Using Spectroscopic Databases. Mikrochim. Acta 1994, 116, 111-122.
22. Christie, B. D.; Munk, M. E. The Role of Two-Dimensional Nuclear Magnetic Resonance Spectroscopy in Computer Enhanced Structure Elucidation. J. Am. Chem. Soc. 1991, 113, 3750-3757.
23. Will, M.; Richert, J. J. Chem. Inf. Comput. Sci. 1996, 36, 221-227.
24. Grand, R.; Kerber, A.; Laue, R. MOLGEN, a computer algebra system for construction of molecular graphs. MATCH C. 1992, 27, 87-131.