MASSIS: A mass spectrum simulation system. 1. Principle and method

European Journal of Mass Spectrometry

Volumn 9, Issue 3, 2003, Pages 175-186

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

^a UNIVERSITÉ PARIS DIDEROT   (France)

^b SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY   (China)

Author keywords

Classification; Cleavage rules; Computer simulation system; FREL (Fragment Reduced to Environment that is Limited); Knowledge databases; Mass spectra; Peak intensities; Statistical intensities

Indexed keywords

FUNCTIONAL GROUP;

ARTICLE; BIOAVAILABILITY; CHEMICAL STRUCTURE; COMPUTER PROGRAM; COMPUTER SIMULATION; CORRELATION ANALYSIS; DATA BASE; DEVICE; MASS SPECTROMETRY; ORGANIC CHEMISTRY; STATISTICAL ANALYSIS;

EID: 0141456438     PISSN: 14690667     EISSN: None     Source Type: Journal    
DOI: 10.1255/ejms.549     Document Type: Article

References (34)

1. R.W. Kriwacki, J. Wu, G. Siuzdak and P.E. Wright, "Probing Protein/Protein Interactions with Mass Spectrometry and Isotopic Labeling: Analysis of the p21/Cdk2 Complex". J. Am. Chem. Soc. 118, 5320 (1996).
2. D. Craft, A. Doucette and L. Li, "Microcolumn Capture and Digestion of Proteins Combined with Mass Spectrometry Protein Identification", Journal of Proteome Research 1(6), 537 (2002).
3. W.K. Russell, Z.Y. Park and D.H. Russell, "Proteolysis in Mixed Organic-Aqueous Solvent Systems: Applications for Peptide Mass Mapping Using Mass Spectrometry", Anal. Chem. 73, 2682 (2001).
4. J.B. Lee, T. Hayashi, K. Hayashi and U. Sankawa, "Structural Analysis of Calcium Spirulan (Ca-SP)-Derived Oligosaccharides Using Electrospray Ionization Mass Spectrometry", J. Nat. Prod. 63,136 (2000).
5. G. Smith and J.A. Leary, "Differentiation of Diastereomeric Nickel(II) N-Glycoside Complexes Using Tandem Mass Spectrometry and Kinetic Energy Release Measurements", J. Am. Chem. Soc. 118, 3293 (1996).
6. R.H. Griffey, M.J. Greig, H. An, H. Sasmor and S. Manalili, "Targeted Site-Specific Gas-Phase Cleavage of Oligoribonucleotides. Application in Mass Spectrometry-Based Identification of Ligand Binding Sites", J. Am. Chem. Soc. 121, 474 (1999).
7. E. Jagerdeo, S. Dugar, G.D. Fost and H. Schencker, "Analysis of Ethyl Carbamate in Wines Using Solid-Phase Extraction and Multidimensional Gas Chromatography/Mass Spectrometry", J. Agric. Food Chem. 50, 5797 (2002).
8. V. Bellavia, M. Natangelo, R. Fanelli and D. Rotilio, "Analysis of Benzothiazole in Italian Wines Using Headspace Solid-Phase Microextraction and Gas Chromatography-Mass Spectrometry", J. Agric. Food Chem. 48, 1239, (2000).
9. W. Wu, D.L. Ashley and C.H. Watson, "Determination of Nicotine and Other Minor Alkaloids in International Cigarettes by Solid-Phase Microextraction and Gas Chromatography/Mass Spectrometry", Anal. Chem. 74, 4878 (2002).
10. R.K. Lindsay, B.G. Buchanan, E.A. Feigenbaum and J. Lederberg, "Applications of Artificial Intelligence for Organic Chemistry", The Dendral Project. McGraw-Hill, New York, USA (1980).
11. K. Funatsu, N. Miyabayashi and S. Sasaki, "Further Development of Structure Generation in the Automated Structure Elucidation System CHEMICS", J. Chem. Inf. Comput. Sci. 28, 18 (1988).
12. http://www.acdlabs.com/
13. http://www.amdis.iaea.org/amdis.htm
14. http://www.appliedbiosystems.com/
15. http://www.bruker-daltonik.de/
16. http://www.massspec.com/CombiLab.html
17. http://www.welcome.to/gpmaw
18. http://www.asitinc.com/Hyperspectral.htm
19. http://www.nist.gov/
20. http://www.matrixscience.com/
21. http://www.matrixscience.com/
22. http://www.chemsw.com/
23. http://www.masslib.com/
24. http://www.galactic.com/
25. S. Bauerschmidt, W. Hanebeck, K.-P. Schulz and J. Gasteiger, "Elucidation of Reactions in the Mass Spectrometer", Anal. Chim. Acta 265, 169 (1992).
26. K.-P. Schulz, S. Bauerschmidt, R. Höllering and J. Gasteiger, "Automatic Elucidation of Reactions in the Mass Spectrometer" in AIP-Conference Proceedings 330: E.C.C.C.1, Computational Chemistry, Ed by F. Bernardi and J.L. Rivail. American Institute of Physics, Woodbury, NY, USA, pp. 726-733 (1995).
27. J. Gasteiger, W. Hanebeck, K.-P. Schulz, S. Bauerschmidt and R. Höllering, "Automatic Analysis and Simulation of Mass Spectra" in Computer-Enhanced Analytical Spectroscopy, Vol. 4, Ed by C.L. Wilkins. Plenum Press, New York, USA, pp. 97-133 (1993).
28. W. Hanebeck, K. Rafeiner, K.-P. Schulz, P. Röse and J. Gasteiger, "Towards the Automatic Generation of a Mass Spectrum from the Structure of a Compound" in Software-Development in Chemistry 4, Ed by J. Gasteiger. Springer-Verlag, Heidelberg, Germany, pp. 187-195 (1990).
29. J. Gasteiger, W. Hanebeck and K.P. Schulz, "Prediction of Mass Spectra from Structural Information", J. Chem. Inf. Comput. Sci. 32, 264 (1992).
30. http://www2.chemie.uni-erlangen.de/services/dissonline/index.html
31. F.W. McLafferty, Interpretation of Mass Spectra. University Science Books, Mill Valley, CA, USA (1980).
32. J.R. Ullmann, "An Algorithm for Subgraph Isomorphism", J. Assoc. Comput. Machin. 23, 31 (1976).
33. J.E. Dubois, D. Laurent and H. Viellard, "Système DARC. Principes des Recherches de Corrélations et Equation Géné rale de Topo-Information", C.R. Acad. Sci. Paris Ser C 264, 1019 (1967).
34. J.E. Dubois, C. Mercier and A. Panaye, "DARC Topological System and Computer Aided Design", Acta Pharm. Jugosl. 36, 135 (1986).