New strategy of mass spectrum simulation based on reduced and concentrated knowledge databases

Spectroscopy Letters

Volumn 38, Issue 2, 2005, Pages 145-170

  Fan, BoTao ^a   Chen, HaiFeng ^a,b   Petitjean, Michel ^a   Panaye, Annick ^a   Doucet, Jean Pierre ^a   Xia, HaiRong ^b   Yuan, ShenGang ^b  

^a UNIVERSITÉ PARIS DIDEROT   (France)

^b SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY   (China)

Author keywords

Concentrated knowledge databases; Mass spectrometry; Software package; Strategy of simulation

Indexed keywords

ALGORITHM; ATOM; CHEMICAL MODEL; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFERENCE PAPER; DATA BASE; FRAGMENTATION REACTION; HYBRIDIZATION; MASS SPECTROMETRY; PROTEIN DATABASE;

EID: 15744370949     PISSN: 00387010     EISSN: None     Source Type: Journal    
DOI: 10.1081/SL-200049577     Document Type: Conference Paper

References (27)

1. (a) Lindsay, R. K.; Buchanan, B. G.; Feigenbaum, E. A.; Lederberg, J. Applications of Artificial Intelligence for Organic Chemistry. The Dendral Project; McGraw-Hill: New York, 1980;
2. (b) Buchanan, B. G.; Feigenbaum, E. A. DENDRAL and Meta-DENDRAL: their applications dimension. Artif. Intell. 1978, 11, 5-24;
3. (c) Lederberg, J. How DENDRAL was conceived and born. In ACM Symposium on the History of Medical Informatics; In A History of Medical Informatics; Blum, B. I., and Duncan, K., Eds.; Association for Computing Machinery Press, New York, 1990; pp. 14-44. National Library of Medicine, 1987;
4. (d) Luger, G. F.; Stubblefield, W. A. Artificial Intelligence and the Design of Expert Systems; Benjamin/Cummings Publishing, Redwood City, California, 1989.
5. Available at http://www.acdlabs.com/.
6. Available at http://www.amdis.iaea.org/amdis.htm.
7. Available at http://www.appliedbiosystems.com/.
8. Available at http://www.bruker-daltonik.de/.
9. Available at http://www.massspec.com/.
10. Available at http://www.welcome.to/gpmaw.
11. Available at http://www.asitinc.com/Hyperspectral.htm.
12. Available at http://www.nist.gov/.
13. Available at http://www.matrixscience.com/.
14. Available at http://www.chemsw.com/.
15. Available at http://www.masslib.com/.
16. Available at http://www.galactic.com/.
17. Bauerschmidt, S.; Hanebeck, W.; Schulz, K.-P.; Gasteiger, J. Elucidation of reactions in the mass spectrometer. Anal. Chim. Acta 1992, 265, 169-181.
18. Schulz, K. P.; Bauerschmidt, S.; Höllering, R.; Gasteiger, J. Automatic elucidation of reactions in the mass spectrometer. In AIP-Conference Proceedings 330: E.C.C.C.1, Computational Chemistry; Bernardi, F., Rivail, J. L., Eds.; American Institute of Physics: Woodbury, NY, 1995; pp. 726-733.
19. Gasteiger, J.; Hanebeck, W.; Schulz, K.-P.; Bauerschmidt, S.; Höllering, R. Automatic analysis and simulation of mass spectra. In Computer-Enhanced Analytical Spectroscopy; Wilkins, C. L., Ed.; Plenum Press: New York, 1993; Vol. 4, pp. 97-133.
20. Hanebeck, W.; Rafeiner, K.; Schulz, K.-P.; Röse, P.; Gasteiger, J. Towards the automatic generation of a mass spectrum from the structure of a compound. In Software-Development in Chemistry 4; Gasteiger, J., Ed.; Springer-Verlag: Heidelberg, 1990; pp. 187-195.
21. Gasteiger, J.; Hanebeck, W.; Schulz, K. P. Prediction of mass spectra from structural information. J. Chem. Inf. Comput. Sci. 1992, 32, 264-271.
22. McLafferty, F. W. Interpretation of Mass Spectra; University Science, New York; Sausalito, California 1980.
23. Dubois, J. E.; Laurent, D.; Viellard, H. Système DARC. Principes des recherches de corrélations et equation générale de topo-information. C.R. Acad. Sci. Paris Ser C 1967, 264, 1019-1022.
24. Dubois, J. E.; Mercier, C.; Panaye, A. DARC topological system and computer aided design. Acta Pharm. Jugosl. 1986, 36, 135-169.
25. Ning, Y. C. Organic Structural Identification and Organic Spectrometry; Science Press: Beijing, 2000.
26. Ullmann, J. R. An algorithm for subgraph isomorphism. J. Assoc. Comput. Machin. 1976, 23, 31-42.
27. Dijkstra, E. A note on two problems in connexion with graphs. Numerische Mathematik 1959, 1, 269-271.