Simulation of mass spectra of noncyclic alkanes and alkenes using artificial neural network

Analytica Chimica Acta

Volumn 415, Issue 1-2, 2000, Pages 95-103

  Jalali Heravi, M ^a   Fatemi, M H ^a  

^a SHARIF UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

Artificial neural network; Multiple linear regression; Noncyclic alkanes; Noncyclic alkenes; Simulation of mass spectra

Indexed keywords

ALKANE; ALKENE; ORGANIC COMPOUND;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CONTROLLED STUDY; MASS SPECTROMETRY; NONHUMAN; PRIORITY JOURNAL; REGRESSION ANALYSIS; SIMULATION;

EID: 0034733962     PISSN: 00032670     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0003-2670(00)00849-7     Document Type: Article

References (21)

1. E. de Hofmann, J. Charette, V. Stroobant, Mass Spectrometry, Wiley, Paris, 1996.
2. Schechter J., Jurs P.C. Appl. Spectrosc. 27:1973;225.
3. Zander G.S., Jurs P.C. Anal. Chim. Acta. 47:1975;1562.
4. Clark H.A., Jurs P.C. Anal. Chim. Acta. 132:1981;75.
5. Klippenstein S.J. Int. J. Mass Spectrom. Ion Processes. 167/168:1997;235.
6. Leere A.M., Uggerud E. Int. J. Mass Spectrom. Ion Processes. 167/168:1997;117.
7. Schechter J., Jurs P.C. Appl. Spectrosc. 27:1973;30.
8. Jalali-Heravi M., Fatemi M.H. J. Chromatogr. A. 825:1998;161.
9. Munk M.E., Madison M.S., Robb E.W. J. Chem. Inf. Comput. Sci. 36:1996;231.
10. Klawum C., Wilkins C.L. J. Chem. Inf. Comput. Sci. 36:1996;249.
11. Anker S.L., Jurs P.C. Anal. Chem. 64:1992;1157.
12. Goodacre R., Neal M.J., Kell D.B. Anal. Chem. 66:1994;1070.
13. Xing W.L., He X.W. Anal. Chim. Acta. 349:1997;283.
14. Li Z., Cheng Z., Li T., Xu L. Anal. Chem. 65:1993;3933.
15. M.T. Hagan, H.B. Demutn, M. Beale, Neural Network Design, PWS, Boston, 1996.
16. S. Haykin, Neural Network, Prentice Hall, Englewood Cliffs, NJ, 1994.
17. N.K. Bose, P. Liang, Neural Network, Fundamentals, McGraw-Hill, New York, 1996.
18. N. Draper, H. Smith, Applied Regression Analysis, 2nd Edition, Wiley/Interscience, New York, 1981, p. 307.
19. Hasan M.N., Jurs P.C. Anal. Chem. 55:1983;263.
20. Randic M. J. Am. Chem. Soc. 97:1975;6604.
21. Kier L.B. Quant. Struct. Act. Relat. 4:1985;109.