The simulation of 13C nuclear magnetic resonance spectra of dibenzofurans using multiple linear regression analysis and neural networks

Analytica Chimica Acta

Volumn 321, Issue 2-3, 1996, Pages 127-135

  Clouser, Deborah L ^a   Jurs, Peter C ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

Chemometrics; Dibenzofurans; Multiple linear regression analysis; Neural networks; Nuclear magnetic resonance spectrometry

Indexed keywords

DIBENZOFURAN;

ALGORITHM; ANALYTICAL ERROR; ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMOMETRICS; COMPUTER PROGRAM; COMPUTER SIMULATION; CONTROLLED STUDY; DRUG STRUCTURE; NONHUMAN; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PREDICTION; PRIORITY JOURNAL; REGRESSION ANALYSIS;

EID: 0029991212     PISSN: 00032670     EISSN: None     Source Type: Journal    
DOI: 10.1016/0003-2670(95)00581-1     Document Type: Article

References (21)

1. F. Iverson and D.L. Grant, in C. Rappe, H.R. Buser, B. Dodet and I.K. O'Neill (Eds.), Environmental Carcinogens Methods of Analysis and Exposure Measurement, IARC Scientific Publication 108, IARC, Lyon, 1991, Vol. 11, Chap. 2.
2. C.G. Broyden, J. Inst. Maths. Appl., 6 (1970) 76-90.
3. C.G. Broyden, J. Inst. Maths. Appl., 6 (1970) 222-231.
4. R. Fletcher, Comput. J., 13 (1970) 317-322.
5. R. Fletcher, Practical Methods of Optimization, Vol. 1, Wiley, New York, 1979, pp. 83-90.
6. D. Goldfarb, Math. Comp., 24 (1970) 23-26.
7. D.F. Shanno, Math. Comp., 24 (1970) 647-656.
8. K.P. Zeller and S. Berger, J. Chem. Soc., Perkin Trans. 2, 1 (1977) 54-58.
9. G. Takeuchi, H. Okazaki, T. Kito and Y. Kosugi, Anal. Sci., 7 (1991) 843-848.
10. A. Shiotani and H. Itatani, J. Chem. Soc., Perkin Trans, 1, 10 (1976) 1236-1241.
11. J.J.P. Stewart, MOPAC 6.0, Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN, Program 455.
12. D.L. Clouser and P.C. Jurs, Anal. Chim. Acta, 295 (1994) 221-231.
13. R.A. Bell, in G. Choudary, L.H. Keith and C. Rappe (Eds.), Chlorinated Dioxins and Dibenzofurans in the Total Environment, Butterworths, Woburn, MA, 1983, p. 59.
14. I.O. Bohachevsky, M.E. Johnson and M.L. Stein, Technometrics, 28 (1986) 209-217.
15. J.H. Kalivas, J. Chemom., 5 (1991) 37-48.
16. J.M. Sutter and P.C. Jurs, J. Chem. Inf. Comput. Sci., 35 (1995) 77-84.
17. G.M. Furnival and R.W. Wilson, Jr., Technometrics, 16 (1971) 499-511.
18. D.L. Clouser and P.C. Jurs, Carbohydr. Res., in press.
19. L. Xu, J.W. Ball, S.L. Dixon and P.C. Jurs, Environ. Toxicol. Chem., 13 (1994) 841-851.
20. J.L. McClelland and D.E. Rumelhart, in Explorations in Parallel Distributed Processing: A Handbook of Models and Exercises, MIT Press, Cambridge, MA, 1986.
21. J.W. Ball and P.C. Jurs, Anal. Chem., 65 (1993) 3615-3621.