Direct inversion in the spectral subspace: A novel method for quantitative and qualitative analysis of chemical mixtures

Journal of Mathematical Chemistry

Volumn 47, Issue 3, 2010, Pages 1085-1105

  Pongor, Gábor ^a   Eori, János ^a   Rohonczy, János ^a   Kolos, Zsuzsanna ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

CD; D Camphor; Decomposition of molecular spectra; Dioxane; EPR; Hexa chloro buta 1,3 diene; IR; L Menthol; Lagrange multiplier; NMR; Qualitative analysis; Quantitative analysis; Raman; Spectral databases; Supervised classification; UV Vis; VCD

Indexed keywords

EID: 77952288357     PISSN: 02599791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10910-009-9633-2     Document Type: Article

References (65)

1. Dodd R. E.: Chemical Spectroscopy. Elsevier, Amsterdam (1962).
2. Jaffé H. H., Orchin M.: Theory and Applications of Ultraviolet Spectroscopy. Wiley, New York (1962).
3. Rao C. N. R.: Chemical Applications of Infrared Spectroscopy. Academic Press, New York (1963).
4. D. L. Rabenstein, D. A. Keire, in Modern NMR Techniques and Their Application in Chemistry, ed. by A. I. Popov, K. Hallenga. Practical Spectroscopy Series, vol. 11 (Marcel Dekker, New York, 1991), pp. 323-369.
5. Kellner, R., Mermet, J.-M., Otto, M., Widmer, H. M. (eds): Analytical Chemistry-The Approved Text to the FECS Curriculum Analytical Chemistry. Wiley, Weinheim (1998).
6. Pelletier M. J.: Appl. Spectrosc. 57, 20A-42A (2003).
7. Bouguer P.: Essai d'Optique sur la Gradation de la Lumiere. Claude Jombert, Paris (1729).
8. Lambert J. H.: Photometria sive de mensura et gradibus luminis, colorum et umbræ. The widow of E. Klett, Augsburg (1760).
9. Beer A.: Einleitung in die höhere Optik. F. Vieweg und Sohn, Braunschweig (1853).
10. Kubelka P., Munk F.: Zeit. für Techn. Phys. 12, 593-601 (1931).
11. Saunderson J. L.: J. Opt. Soc. Am. 32, 727-729 (1942).
12. Williams F. C., Clapper F. R.: J. Opt. Soc. Am. 43, 595-597 (1953).
13. Haaland D. M., Easterling R. G., Vopicka D. A.: Appl. Spectrosc. 39, 73-84 (1985).
14. Bai P., Liu J.: Chin. Opt. Lett. 4, 243-246 (2006).
15. Burges Ch. J. C.: Data Min. Knowl. Discov. 2, 121-167 (1998).
16. http://research. microsoft. com/~cburges/papers/SVMTutorial. pdf.
17. Rose H. E.: Nature 169, 287-288 (1952).
18. Lawton W. H., Sylvestre E. A.: Technometrics 13, 617-633 (1971).
19. Borgen O. S., Kowalski B. R.: Anal. Chim. Acta. 174, 1-26 (1985).
20. Borgen O. S., Davidsen N., Mingyang Z., Øyen Ø.: Microchim. Acta. II, 63-73 (1986).
21. de Juan A., Tauler R.: Crit. Rev. Anal. Chem. 36, 163-176 (2006).
22. Rajkó R., István K.: J. Chemometrics 19, 448-463 (2005).
23. Rajkó R.: J. Chemometrics 20, 164-169 (2006).
24. Sharaf M. A., Illman D. L., Kowalski B. R.: Chemometrics. Wiley, New York (1986).
25. Sun Y.-P., Sears D. F.: J. Saltiel, Anal. Chem. 59, 2515-2519 (1987).
26. Saltiel J., Sears D. F., Choi Y.-O., Sun Y.-P., Eaker D. W.: J. Phys. Chem. 98, 35-46 (1994).
27. Hessling B., Souvignier G., Gerwert K.: Colloq. INSERM 221, 155-158 (1992).
28. Hessling B., Souvignier G., Gerwert K.: Biophys. J. 65, 1929-1941 (1993).
29. Brown S. D., Sum S. T., Despagne F., Levine B. K.: Chemometrics Review, Fundamental Review Isuue. Anal. Chem. 68, 21R-61R (1996).
30. Kvalheim O. M., Aksnes D. W., Brekke T., Eide M. O., Sletten E.: Anal. Chem. 57, 2858-2864 (1985).
31. Steinbock O., Neumann B., Cage B., Saltiel J., Muller S. C., Dalal N. S.: Anal. Chem. 69, 3708-3713 (1997).
32. Vandeginste B., Essers R., Bosman T., Reinen J., Kateman G.: Fresenius' J. Anal. Chem. 57, 971-985 (1985).
33. Micheli-Tzanakou E.: Supervised and Unsupervised Pattern Recognition: Feature Extraction and Computational Intelligence. CRC, Boca Raton (2000).
34. Pulay P.: Chem. Phys. Lett. 73, 393-398 (1980).
35. Pulay P.: J. Comp. Chem. 3, 556-560 (1982).
36. Császár P., Pulay P.: J. Mol. Struct. 114, 31-34 (1984).
37. Navarro A., López González J. J., Garcia Fernández A., Laczik I., Pongor G.: Chem. Phys. 313, 279-291 (2005).
38. Kolos Zs., Knausz D., Rohonczy J., Vass E., Tarczay Gy., Pongor G.: Chem. Phys. 318, 191-198 (2005).
39. Levenberg K.: Q. Appl. Math. 2, 164-168 (1944).
40. Marquardt D.: SIAM J. Appl. Math. 11, 431-441 (1963).
41. P. Pulay, in Molecular Quantum Mechanics: Analytic Gradients and Beyond, ed. by A. G. Császár, G. Fogarasi, H. F. Schaefer III, P. G. Szalay. (ELTE Institute of Chemistry, Budapest, 2007), pp. 71-73.
42. Jähne B.: Digital Image Processing. Springer, Berlin (2005).
43. Pulay P., Fogarasi G., Pongor G., Boggs J. E.: A. Vargha, J. Am. Chem. Soc. 105, 7037-7047 (1983).
44. Rauhut G., Pulay P.: J. Phys. Chem. 99, 3093-3100 (1995).
45. Kalincsák F., Pongor G.: Spectrochim. Acta. A 58, 999-1011 (2002).
46. ReactIR 1000 Instrument, Mettler Toledo AutoChem, Inc., USA, http://www. mt. com/autochem.
47. Pusztai Z., Vlád G., Bodor A., Horváth I. T., Laas H. J., Halpaap R., Richter F. U.: Angew. Chem. Int. Ed. 45, 107-110 (2006).
48. Wilson, S. R., Czarnik, A. W. (eds): Combinatorial Chemistry. Wiley Interscience, New York (1997).
49. Becke A. D.: J. Chem. Phys. 98, 5648 (1993).
50. Lee C. T., Yang W. T., Parr R. G.: Phys. Rev. B 37, 785-789 (1988).
51. Hehre W. J., Radom L., Schleyer P. v. R., Pople J. A.: Ab Initio Molecular Orbital Theory. Wiley, New York (1986).
52. Magar M. E.: Biochemistry 7, 617-620 (1968).
53. Hennessey J. P. Jr., Johnson W. C. Jr.: Biochemistry 20, 1085-1094 (1981).
54. Cormen T. H., Leiserson Ch. E., Rivest R. L., Stein C.: Introduction to Algorithms, 2nd edn. pp. 790. MIT Press/McGraw-Hill, Cambridge, Mass (2001).
55. Wentzell P. D., Wang J.-H., Loucks L. F., Miller K. M.: Can. J. Chem. 76, 1-12 (1998).
56. Perczel A., Hollósy M., Tusnády G., Fasman G. D.: Protein Eng. 4, 669-679 (1991).
57. Perczel A., Park K., Fasman G. D.: Anal. Biochem. 203, 83-93 (1992).
58. Peintler G., Nagypál I., Epstein I. R., Kustin K.: J. Phys. Chem. A 106, 3899-3904 (2002).
59. McWeeny R.: Methods of Molecular Quantum Mechanics. Academic Press, London (1992).
60. R. J. Bartlett, J. F. Stanton in Reviews in Computational Chemistry, ed. by K. B. Lipkowitz, D. B. Boyd. vol. 5 (VCH Publishers, New York, 1994), pp. 65-169.
61. Jensen F.: Introduction to Computational Chemistry. Wiley, Chichester (1999).
62. ACD/HNMR Predictor; version 7. 03 (2003), Advanced Chemistry Development, Inc. (ACD/Labs), Toronto, ON, Canada, www. acdlabs. com.
63. ACD/CNMR Predictor; version 10. 5 (2007), Advanced Chemistry Development, Inc. (ACD/Labs), Toronto, ON, Canada, www. acdlabs. com.
64. Pagenkopf B. L.: J. Am. Chem. Soc. 127, 3232 (2005).
65. Zhang F.: The Schur Complement and its Application. Springer, New York (2005).