Simulation of13C nuclear magnetic resonance spectra of lignin compounds using principal component analysis and artificial neural networks

Journal of Magnetic Resonance

Volumn 171, Issue 1, 2004, Pages 176-185

  Jalali Heravi, M ^a   Masoum, S ^a   Shahbazikhah, P ^a  

^a SHARIF UNIVERSITY OF TECHNOLOGY   (Iran)

Author keywords

13C chemical shift; Lignin compounds; Neural networks; Poly substituted phenols; Principle component analysis

Indexed keywords

COMPUTER SIMULATION; DATA REDUCTION; GENETIC ALGORITHMS; LIGNIN; MOLECULAR STRUCTURE; NEURAL NETWORKS; POLYMERS; REGRESSION ANALYSIS;

13 C CHEMICAL SHIFTS; POLY-SUBSTITUTED PHENOLS; PRINCIPLE COMPONENT ANALYSIS; SPECTRAL SIMULATION;

NUCLEAR MAGNETIC RESONANCE;

CARBON; LIGNIN;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL STRUCTURE; CHEMISTRY; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE;

CARBON ISOTOPES; LIGNIN; MOLECULAR STRUCTURE; NEURAL NETWORKS (COMPUTER); NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR;

EID: 7544226566     PISSN: 10907807     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmr.2004.08.011     Document Type: Article

References (32)

1. K.V. Sarkanen, C.H. Ludwig, Lignins-Occurrence, Formation, Structure and Reaction, Wiley, New York, 1971.
2. S.Y. Lin, C.W. Dence, Methods in Lignin Chemistry, Springer, Berlin, 1992.
3. S. Rydhohn, Pulping Procrsse, Interscience, New York, 1965.
4. C.W. Dence, D. Reeve, Pulp Bleaching-Principles and Practice, TAPPI Press, Atlanta, GA, 1996.
5. T.K. Kirk, T. Higuchi, H.M. Chang, Lignin Biodegradation: Microbiology, Chemistry and Potential Applications, CRC Press, Boca Raton, CA, 1980.
6. H.H. Nimz, in: Proceedings of the Eighth International Symposium of Wood and Pulping Chemistry, Helsinki, Finland, 6-9 June, 1995, p. 1.
7. M. Schindler, W. Kutzemigg, Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules, J. Chem. Phys. 76 (1982) 1919-1933.
8. J. Gauss, Accurate calculation .of NMR chemical shifts, Beri. Bunsenges. Phys. Chem. 99 (1995) 1001-1008.
9. J.R. Cheeseman, G.W. Trucks, T.A. Keith, M.J. Frisch, A comparison of models for calculating nuclear magnetic resonance shielding tensors, J. Chem. Phys. 104 (1996) 5497.
10. D.M. Grant, E.G. Paul, Carbon-13 magnetic resonance. II. Chemical shift data for the alkanes, J. Am. Chem. Soc. 86 (1964) 2984-2990.
11. L.P. Lindeman, J.Q. Adams, Carbon-13 nuclear magnetic resonance spectroscopy, Anal. Chem. 43 (1971) 1245-1252.
12. W. Bremser, HOSE - a novel substructure code, Anal. Chim. Acta 103 (1978) 355-365.
13. L.S. Anker, P.C. Jurs, Prediction of carbon-13 nuclear magnetic resonace chemical shifts by artificial neural networks, Anal. Chem. 64 (1992) 1157-1164.
14. 13c nuclear magnetic resonace spectra of dibenzofurans using multiple linear regression analysis and neural networks, Anal. Chim. Acta 321 (1996) 127-135.
15. 1H NMR chemical shifts using neural networks, Anal. Chem. 74 (2002) 80-90.
16. J.W. Ball, L.S. Anker, P.C. Jurs, Automated model selection for the sinmlation of carbon-13 nuclear magnetic resonance spectra of cyclopentanones and cycloheptanones, Anal. Chem. 63 (1991) 2435-2442.
17. 13C NMR spectra of nitrogen-containing aromatic compounds, Aust. J. Chem. 48 (1995) 1267-1275.
18. 13C NMR spectra using genetic algorithms and neural networks, J. Chem. Inf. Comput. Sci 41 (2001) 1535-1546.
19. 13C NMR chemical shift prediction-comparison with traditional methods, Magn. Reson. Chem. 157 (2002) 242-252.
20. 13C NMR chemical shift prediction, J. Chem. Inf. Comput. Sci. 42 (2002) 241-248.
21. 13C NMR spectra, J. Am. Chem. Soc. 124 (2002) 1868-1870.
22. V.R. Coluci, R. Vendram, R.S. Braga, D.S. Galväo, Identifying relevant molecular descriptor related to carcinogenic activity of polycyclic aromatic hydrocarbons (PAHs) using pattern recognition methods, J. Chem. Inf. Comput. Sci. 42 (2002) 1479-1489.
23. K. Varmuza, Applied Chemometrics. Available from: 〈http:// www.lcm.tuwien.ac.at〉.
24. D.L. Massart, B.G.M. Vandeginste, L.M.C. Buydens, S. De long, P.J. Lewi, J. Smeyers-Verbeke, Handbook of Chemometrics and Qualimetrics: Part A, Elsevier, Amsterdam, 1997.
25. B.J. Wythoff; Backpropagation neural networks A tutorial, Chemom. Intell. Lab. Syst 18 (1993) 115-155.
26. J. Zupan, J. Gasteiger, Neural networks: anew method for solving chemical problems or just a passing phase?, Anal. Chim. Acta 248 (1991) 1-30.
27. 13C NMR chemical shifts for monomeric lignin model compounds, J. Mol Struct. (Theochem.) 505 (2000) 257-267.
28. S.A. Ralph, J. Ralph, L.L. Landucci, NMR database of ligmn and cell wall model compounds, 1996. Available from: 〈http:// www.dfre.wisc.edu/software.html〉.
29. Microsoft® Excel 2002, Copyright© 1985-2003 Microsoft Corporation.
30. J.J.P. Stewart, MOPAC, Semiempirical Molecular Orbital Program, QCPE, No. 455 (1983), Version 6, 1990.
31. B.M. Wise; R. Bro. Available from: 〈www.eigenvector.com〉, PLS_Toolbox_303aforMATLAB.
32. Y. Danon. Available from: 〈http://www.geocities.com/sciware/ witmn htm〉.