On-line monitoring of batch cooling crystallization of organic compounds using ATR-FTIR spectroscopy coupled with an advanced calibration method

Chemometrics and Intelligent Laboratory Systems

Volumn 96, Issue 1, 2009, Pages 49-58

  Chen, Zeng Ping ^a,b   Morris, Julian ^b   Borissova, Antonia ^c   Khan, Shahid ^c   Mahmud, Tariq ^c   Penchev, Rado ^c   Roberts, Kevin J ^c  

^a HUNAN UNIVERSITY   (China)

^b NEWCASTLE UNIVERSITY   (United Kingdom)

^c UNIVERSITY OF LEEDS   (United Kingdom)

Author keywords

ATR FTIR; Batch cooling crystallization; Extended loading space standardization; Multivariate calibration

Indexed keywords

GLUTAMATE SODIUM; GLUTAMIC ACID; ORGANIC COMPOUND;

ARTICLE; CALIBRATION; CRYSTALLIZATION; INFRARED SPECTROSCOPY; POLYMERASE CHAIN REACTION; PRIORITY JOURNAL; TEMPERATURE;

EID: 61349100704     PISSN: 01697439     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemolab.2008.11.002     Document Type: Article

References (31)

1. Dunuwila D.D., Carroll B.L., and Berglund A.K. An investigation of the applicability of attenuated total reflection infrared spectroscopy for measurement of solubility and supersaturation of aqueous citric acid solutions. J. Cryst. Growth 137 (1994) 561-568
2. Dunuwila D.D., and Berglund A.K. ATR FTIR spectroscopy for in-situ measurement of supersaturation. J. Cryst. Growth 179 (1997) 185-193
3. Lewiner F., Klein P.J., Puel F., and Fevotte G. On-line ATR-FTIR measurement of supersaturation during solution crystallisation processes. Calibration and application on three solute/solvent systems. Chem. Eng. Sci. 56 (2001) 2069-2084
4. Lewiner F., Fevotte G., Klein P.J., and Puel F. Improving batch cooling seeded crystallization of an organic weed-killer using on-line ATR-FTIR measurement of supersaturation. J. Cryst. Growth 226 (2001) 348-362
5. Groen H., and Roberts K.J. Nucleation, growth and pseudo-polymorphic behavior of citric acid as monitored in-situ by attenuated total reflection fourier transform infrared spectroscopy. J. Phys. Chem., B 105 (2001) 10723-10730
6. Togkalidou T., Fujiwara M., Patel S., and Braatz R.D. Solute concentration prediction using chemometrics and ATR-FTIR spectroscopy. J. Cryst. Growth 231 (2001) 534-543
7. Braatz D.R. Advanced control of crystallisation process. Annual Reviews in Control 26 (2002) 87-99
8. Groen H., Borissova A., and Roberts K.J. In-process ATR-FTIR spectroscopy for closed-loop supersaturation control of a batch crystallizer producing monosodium glutamate crystals of defined size. Ind. Eng. Chem. Res. 42 (2003) 198-206
9. Groen H., and Roberts K.J. An examination of the crystallisation of urea from supersaturated aqueous and aqueous-methanol solutions as monitored in-process using ATR-FTIR spectroscopy. Cryst. Growth Des. 4 (2004) 929-936
10. Doki N., Seki H., Takano K., Asatani H., Yokota M., and Kubota N. Process control of seeded batch cooling crystallization of the metastable α-form glycine using an in-situ ATR-FTIR spectrometer and an in-situ FBRM particle counter. Cryst. Growth Des. 4 (2004) 949-953
11. Fujiwara M., Nagy Z.K., Chew J.W., and Braatz R.D. First-principles and direct design approaches for the control of pharmaceutical crystallization. J. Process Control 15 (2005) 493-504
12. Scholl J., Bonalumi D., Vicum L., Mazzotti M., and Muller M. In situ monitoring and modelling of the solvent-mediated polymorphic transformation of L-glutamic acid. Cryst. Growth Des. 6 (2006) 881-891
13. Pollanen K., Hakkinen A., Reinikainen S.-P., Louhi-Kultanen M., and Nystrom L. A study on batch cooling crystallization of sulphathiazole - process monitoring using ATR-FTIR and product characterization by automated image analysis. Chem. Eng. Res. Des. 84 (2006) 47-59
14. Zhou G.X., Fujiwara M., Woo X.Y., Rusli E., Tung H.-H., Starbuck C., Davidson O., Ge Z., and Braatz R.D. Direct design of pharmaceutical antisolvent crystallization through concentration control. Cryst. Growth Des. 6 (2006) 892-898
15. Cowe I., and McNicoi J.W. The use of principal components in the analysis of near-infrared spectra. Appl. Spectrosc. 39 (1985) 257-266
16. Martens H., and Martens M. Multivariate Analysis of Quality: An Introduction (2001), John Wiley and Sons, Chichester
17. Derdour L., Fevotte G., Puel F., and Carvin P. Real-time evaluation of the concentration of impurities during organic solution crystallization. Powder Technology 129 (2003) 1-7
18. Pöllänen K., Häkkinen A., Reinikainen S.P., Louhi-Kultanen M., and Nyström L. ATR-FTIR in monitoring of crystallization processes: comparison of indirect and direct OSC methods. Chemom. Intell. Lab. Syst. 76 (2005) 25-35
19. Wülfert F., Kok W.Th., and Smilde A.K. Influence of temperature on vibrational spectra and consequences for the predictive ability of multivariate models. Anal. Chem. 70 (1998) 1761-1767
20. Wülfert F., Kok W.Th., de Noord O.E., and Smilde A.K. Linear techniques to correct for temperature-induced spectral variation in multivariate calibration. Chemom. Intell. Lab. Syst. 51 (2000) 189-200
21. Haaland D.M. Synthetic multivariate models to accommodate unmodeled interfering spectral components during quantitative spectral analyses. Appl. Spectrosc. 54 (2002) 246-254
22. Wang Y., and Kowalski B.R. Temperature-compensating calibration transfer for near-infrared filter instruments. Anal. Chem. 65 (1993) 1301-1303
23. Wülfert F., Kok W.Th., de Noord O.E., and Smilde A.K. Correction of temperature-induced spectral variation by continuous piecewise direct standardization. Anal. Chem. 72 (2000) 1639-1644
24. Eilers P.H.C., and Marx B.D. Multivariate calibration with temperature interaction using two-dimensional penalized signal regression. Chemom. Intell. Lab. Syst. 66 (2003) 159-174
25. Thissen U., Pepers M., Üstün B., Melssen W.J., and Buydens L.M.C. Comparing support vector machines to PLS for spectral regression applications. Chemom. Intell. Lab. Syst. 73 (2004) 169-179
26. Chen Z.P., Morris J., and Martin E. Modeling temperature-induced spectral variations in chemical process monitoring. IFAC International Symposium DYCOPS, Boston, MA (2004)
27. Chen Z.P., Morris J., and Martin E. Correction of temperature-induced spectral variations by loading space standardization. Anal. Chem. 77 (2005) 1376-1384
28. Chen Z.P., Morris J., and Martin E. Extracting chemical information from spectral data with multiplicative light scattering effects by optical path-length estimation and correction. Anal. Chem. 78 (2006) 7674-7681
29. Borissova A., Khan A., Mahmud T., Roberts K.J., Andrews J., and Dallin P. On-line ATR-FTIR measurements of batch cooling crystallisation of L-glutamic acid. Proc. 7th World Congress of Chemical Engineering (2005), CD-ROM, Glasgow
30. Pearson J.F., and Slifkin M.A. The infrared spectra of amino acids and dipeptides. Spectrochim. Acta A 28 (1972) 2403-2417
31. 2: implications for the biocompatibility of Titanium. J. Colloid Interface Sci. 227 (2000) 48-54