Yıl: 2004 Cilt: 28 Sayı: 4 Sayfa Aralığı: 497 - 514 Metin Dili: İngilizce

Genetic multivariate calibration methods for near infrared (NIR) spectroscopic determination of complex mixtures

Öz:
The simultaneous determination of ternary mixtures of methylene chloride, ethyl acetate, and methanol using near infrared (NIR) spectroscopy and 4 different genetic algorithms based multivariate calibration methods was demonstrated. The 4 genetic multivariate calibration methods are genetic partial least squares (GPLS), genetic regression (GR), genetic classical least squares (GCLS) and genetic inverse least squares (GILS). The sample data set contains the NIR spectra of 63 ternary mixtures and covers the range from 900 to 2000 nm in 2 nm intervals. Of these 63 spectra, 42 were used as the calibration set, and 21 were reserved for the prediction purposes. Several calibration models were built with the 4 genetic algorithm based methods for each component that makes up the mixtures. Overall, the standard error of calibration (SEC) and the standard error of prediction (SEP) were in the range of 0.22 to 2.5 (% by volume (v/v)) for all the 4 methods. A comparison of genetic algorithm selected wavelengths for each component and for each method was also included.
Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık
  • 1. D.A. Burns and E.W. Ciurczak, "Handbook of Near-Infrared Analysis", Marcel Dekker, New York, 1992.
  • 2. W.F. McClure, Anal. Chem. 66, 43A-53A, (1994).
  • 3. F.A. DeThomas, J.W. Hall, and S.L. Monfre, Talanta 41, 425-31 (1994).
  • 4. R. Raghavachari, "Near Infrared Applications in Biotechnology", Marcel Dekker, New York, 2001.
  • 5. S.A. Arnold, J. Crowley, S. Vaidyanathan, L. Matheson, P. Mohan, J. W. Hal, L. M. Harvey, and B. McNeil, Enzyme and Microbial Technology 27, 691-7 (2000).
  • 6. E.W. Ciurczak and J. K. Drennen, "Pharmaceutical and Medical Applications of Near-Infrared Spectroscopy", Marcel Dekker, New York, 2002.
  • 7. U. Wahlby, and J. Skjoldebrand, J. Food Eng. 47, 303-12 (2001).
  • 8. R.P. Paradkar,and R.R. Williams, Appl. Spectrosc. 51, 92-100 (1997).
  • 9. D. Özdemir, R.M. Mosley, and R.R. Williams, Appl. Spectrosc. 52, 599-603 (1998).
  • 10. D. Özdemir, R.M. Mosley, and R.R. Williams, Appl. Spectrosc. 52, 1203-9 (1998).
  • 11. R.M. Mosley, and R.R. Williams, Appl. Spectrosc. 52, 1197-202 (1998).
  • 12. D. Özdemir, and R. R. Williams, Appl. Spectrosc. 53, 210{7 (1999).
  • 13. D. Lawerence, "Handbook of Genetic Algorithms", Van Nostrand Reinhold, New York, 1991.
  • 14.C.B. Lucasius, and G. Kateman, Chem. Intell, Lab. Syst. 19, 1-33 (1993).
  • 15. U. Hörchner, J.H. Kalivas, Anal. Chim. Acta 311, 1-13 (1995).
  • 16. D.M. Haaland, and EV. Thomas, Anal Chem. 60, 1193-202 (1988).
  • 17. P. Geladi, and B.R. Kowalski, Anal. Chim. Acta 185, 1-17 (1986).
  • 18. P.D. Wentzell, D.T. Andrews, and B.R. Kowalski, Anal. Chem. 69, 2299-311 (1997).
  • 19. K. Esbensen, P. Geladi, and S. Wold, Chem. Intell. Lab. Syst. 2, 37-52 (1987).
APA ÖZDEMİR D, ÖZTÜRK B (2004). Genetic multivariate calibration methods for near infrared (NIR) spectroscopic determination of complex mixtures. Turkish Journal of Chemistry, 28(4), 497 - 514.
Chicago ÖZDEMİR Durmuş,ÖZTÜRK BETÜL Genetic multivariate calibration methods for near infrared (NIR) spectroscopic determination of complex mixtures. Turkish Journal of Chemistry 28, no.4 (2004): 497 - 514.
MLA ÖZDEMİR Durmuş,ÖZTÜRK BETÜL Genetic multivariate calibration methods for near infrared (NIR) spectroscopic determination of complex mixtures. Turkish Journal of Chemistry, vol.28, no.4, 2004, ss.497 - 514.
AMA ÖZDEMİR D,ÖZTÜRK B Genetic multivariate calibration methods for near infrared (NIR) spectroscopic determination of complex mixtures. Turkish Journal of Chemistry. 2004; 28(4): 497 - 514.
Vancouver ÖZDEMİR D,ÖZTÜRK B Genetic multivariate calibration methods for near infrared (NIR) spectroscopic determination of complex mixtures. Turkish Journal of Chemistry. 2004; 28(4): 497 - 514.
IEEE ÖZDEMİR D,ÖZTÜRK B "Genetic multivariate calibration methods for near infrared (NIR) spectroscopic determination of complex mixtures." Turkish Journal of Chemistry, 28, ss.497 - 514, 2004.
ISNAD ÖZDEMİR, Durmuş - ÖZTÜRK, BETÜL. "Genetic multivariate calibration methods for near infrared (NIR) spectroscopic determination of complex mixtures". Turkish Journal of Chemistry 28/4 (2004), 497-514.