SpecSolvs - An innovation at work

Journal of Chemical Information and Computer Sciences

Volumn 37, Issue 2, 1997, Pages 403-404

  Will, Martin ^a   Richert, Joachim ^a  

^a BASF SE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0037764614     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci970481e     Document Type: Letter

References (10)

1. Will, M.; Fachinger, W.; Richert, J. R. Fully Automated Structure Elucidation - A Spectroscopist's Dream Comes True. J. Chem. Inf. Comput. Sci. 1996, 36, 221-227. (Pubitemid 126591174)
2. Warr, W. A. Computer-Assisted Structure Elucidation. Part 1. Library Search and Spectral Data Collections. Analyt. Chem. 1993, 65, 1045A-1050A.
3. Warr, W. A. Computer-Assisted Structure Elucidation. Part 2. Indirect Approaches and Established Systems. Analyt. Chem. 1993, 65, 1087A-1095A.
4. Carabédian, M.; Dagane, I.; Dubois, J. E. Elucidation by Progressive Intersection of Ordered Substructures from Carbon-13 Nuclear Magnetic Resonance. Analyt. Chem. 1988, 60, 2186-2196.
5. Dubois, J. E.; Carabédian, M.; Dagane, I. Computer-Aided Elucidation of Structures by Carbon-13 Nuclear Magnetic Resonance. Analyt. Chim. Acta 1984, 158, 217-233.
6. Carhart, R. E.; Smith, D. H.; Gray, N. A. B.; Nourse, J. G.; Djerassi, C. Genoa: A Computer Program for Structure Elucidation Utilizing Overlapping and Alternative Substructures. J. Org. Chem. 1981, 46, 1708-1718.
7. In principle, SpecSolv's substructure description contains up to "3 1/2" spheres, i.e., the number of hydrogens attached to atoms in the third sphere is known and used in the assembly and validation processes.
8. Munk, M. E.; Shelley, C. A.; Woodruff, H. B.; Trulson, M. O. Computer-Assisted Structure Elucidation. Fresenius Z. Analyt. Chem. 1982, 313, 473-479.
9. Lipkus, A.; Munk, M. E. Combinatorial Problems in Computer- Assisted Structural Interpretation of Carbon-13 NMR. J. Chem. Inf. Comput. Sci. 1985, 25, 38-45.
10. Bremser, W.; Fachinger, W. Multidimensional Spectroscopy. Magn. Res. Chem. 1985, 23, 1056-1071.