Prediction of three-dimensional molecular structures using information from infrared spectra

Analytica Chimica Acta

Volumn 420, Issue 2, 2000, Pages 145-154

  Hemmer, Markus C ^a   Gasteiger, Johann ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

Counterpropagation neural networks; IR spectra; Radial distribution functions; Structure elucidation

Indexed keywords

ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL STRUCTURE; INFRARED RADIATION; INFRARED SPECTROSCOPY; PREDICTION; PRIORITY JOURNAL; SIMULATION; STOCHASTIC MODEL; STRUCTURE ANALYSIS;

EID: 0034648807     PISSN: 00032670     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0003-2670(00)00876-X     Document Type: Article

References (21)

1. M.E. Munk, M.S. Madison, in: P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner (Eds.), The Encyclopedia of Computational Chemistry, Wiley, Chichester, 1998, Vol. 4, p. 2785.
2. R. Neudert, in: P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner (Eds.), The Encyclopedia of Computational Chemistry, Wiley, Chichester, 1998, Vol. 4, p. 2632.
3. Gasteiger J., Li X., Simon V., Novic M., Zupan J. J. Mol. Struct. 292:1993;141.
4. Schuur J.H., Selzer P., Gasteiger J. J. Chem. Inf. Comput. Sci. 36:1996;334.
5. Gasteiger J., Sadowski J., Schuur J., Selzer P., Steinhauer L., Steinhauer V. J. Chem. Inf. Comput. Sci. 36:1996;1030.
6. P. Selzer, in: P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner (Eds.), The Encyclopedia of Computational Chemistry, Wiley, Chichester, 1998, Vol. 2, p. 1299.
7. Gasteiger J., Schuur J., Selzer P., Steinhauer L., Steinhauer V. Fresenius' J. Anal. Chem. 359:1997;50.
8. Hecht-Nielsen R. Appl. Optics. 26:1976;4979.
9. SpecInfo 3 Infrared database, Chemical Concepts GmbH, Weinheim.
10. Novic M., Zupan J. J. Chem. Inf. Comput. Sci. 35:1994;454.
11. Hemmer M.C., Steinhauer V., Gasteiger J. Vib. Spectrosc. 19:1999;151.
12. Gasteiger J., Rudolph C., Sadowski J. Tetrahedron Comput. Methods. 3:1990;537.
13. Sadowski J., Gasteiger J. Chem. Rev. 93:1993;2567.
14. Sadowski J., Gasteiger J., Klebe G. J. Chem. Inf. Comput. Sci. 34:1994;1000.
15. J. Gasteiger, in: C. Jochum, M.G. Hicks, J. Sunkel (Eds.), Physical Property Prediction in Organic Chemistry, Springer, Heidelberg, 1988, p. 119.
16. Milne G.W.A., Nicklaus M.C., Driscoll J.S., Wang S., Zaharevitz D.W. J. Chem. Inf. Comput. Sci. 34:1994;1219.
17. W.D. Ihlenfeldt, Y. Takahasi, H. Abe, S. Sasaki, in: K. Machida, T. Nishioka (Eds.), Daijuukagakutouronkai Dainijuukai Kouzoukasseisoukan Shinpojiumu Kouenyoushishuu, Kyoto University Press, 1992, pp. 102-105.
18. Bernstein F.C., Koetzle T.F., Williams G.J.B., Meyer E.F., Brice M.D., Rodgers J.R., Kennard O., Shimanouchi T., Tasumi M. J. Mol. Biol. 112:1977;535.
19. RasMol V 25 Molecular Visualisation Program, R Sayle, Glaxo Research and Development, Greenford, Middlesex, UK, 1994.
20. HyperChem Molecular Modeling System, Release 3, Hypercube Inc, Autodesk Inc, 1993.
21. Gasteiger J., Marsili M. Tetrahedron. 36:1980;3219.