Process analytical technologies and real time process control a review of some spectroscopic issues and challenges

Journal of Process Control

Volumn 21, Issue 10, 2011, Pages 1467-1482

  Chen, Zengping ^a   Lovett, David ^b   Morris, Julian ^c  

^a HUNAN UNIVERSITY   (China)

^b PERCEPTIVE ENGINEERING LTD   (United Kingdom)

^c NEWCASTLE UNIVERSITY   (United Kingdom)

Author keywords

Calibration; Chemometrics; Process analytical technologies; Process control; Spectroscopic data

Indexed keywords

APPLICATION STUDIES; BATCH COOLING CRYSTALLIZATION; CHEMOMETRICS; CLOSED LOOPS; CONTROL STRATEGIES; INDUSTRIAL BIOTECHNOLOGY; ISSUES AND CHALLENGES; MONITORING AND CONTROL; PRACTICAL SYSTEMS; PROCESS ANALYTICAL TECHNOLOGIES; PROCESS ANALYTICAL TECHNOLOGY; PROCESS UNDERSTANDING; QUALITY BY DESIGNS; REAL TIME; REAL-TIME PROCESS CONTROL; SOLVENT RECOVERY; SPECTROSCOPIC DATA;

CHEMICAL SENSORS; DRUG PRODUCTS PLANTS;

PROCESS CONTROL;

EID: 80054753933     PISSN: 09591524     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jprocont.2011.06.024     Document Type: Conference Paper

References (63)

1. FDA, PAT - a framework for innovative pharmaceutical development, manufacturing, and quality assurance, http://www.fda.gov/cder/guidance 2004; FDA "Final report on pharmaceutical cGMPs for the 21st century - a risk-based approach", http://www.fda.gov/cder/gmp/gmp2004/GMPfinalreport2004.htm.
2. S. Folestad, Bridging science and regulation - The PAT (R) evolution in pharma industry, APACT09, Glasgow, Scotland.
3. H.W. Siesler, Y. Ozaki, S. Kawata, and H.M. Heise Near-infrared Spectroscopy: Principal, Instruments, Applications 2002 Wiley-VCH Weinheim
4. P. Fayolle, D. Picque, and G. Corrieu Monitoring of fermentation processes producing lactic acid bacteria by mid-infrared spectroscopy Vib. Spectrosc. 14 1997 247 252 (Pubitemid 127424739)
5. S. Schmidt, M. Kircher, J. Kasala, and J. Locaj Near infrared spectroscopy in fermentation and quality control for amino acid production Bioproc. Eng. 19 1998 67 70
6. J.A. Lopes, and J.C. Menezes Industrial fermentation end-product modelling with multilinear PLS Chemometr. Intell. Lab. Syst. 68 2003 75 81 (Pubitemid 37101220)
7. Y. Roggo, C. Roeseler, and M. Ulmschneider Near infrared spectroscopy for qualitative comparison of pharmaceutical batches J. Pharm. Biomed. Anal. 36 2004 777 786 (Pubitemid 39469417)
8. P. Jørgensen, J.G. Pedersen, E.P. Jensen, and K.H. Esbensen On-line batch fermentation process monitoring (NIR)-introducing 'biological process time' J. Chemometr. 18 2004 81 91
9. M. Birch, S.J. Fussell, P.D. Higginson, N. McDowall, and I. Marziano Towards a PAT-based strategy for crystallization development Org. Process Res. Dev. 9 2005 360 364 (Pubitemid 40814318)
10. J. Parris, C. Airiau, R. Escott, J. Rydzak, and R. Crocombe Monitoring API drying operations with NIR Spectroscopy 20 2005 34 42 (Pubitemid 41647293)
11. I. Maes, and B. Van Liedekerke The need for a broader perspective if process analytical technology implementation is to be successful in the pharmaceutical sector J. Pharm. Innov. 1 2006 19 21 (Pubitemid 46795702)
12. A.P. Ferreira, and J.C. Menezes Monitoring a complex medium fermentation with sample-sample two-dimensional FT-NIR correlation spectroscopy Biotechnol. Prog. 22 2006 866 872 (Pubitemid 43877456)
13. Z.P. Chen, G. Fevotte, A. Caillet, D. Littlejohn, and J. Morris An advanced calibration strategy for in-situ quantitative monitoring of phase transition processes in suspensions using FT-Raman spectroscopy Anal. Chem. 80 2008 6658 6665
14. H.W. Menold, R.K. Pearson, and F. Allgower Online outlier detection and removal Proceedings of the 7th Mediterranean Conference on Control and Automation (MED99) Haifa, Israel - June 1999
15. A. Skoglund, W. Kessler, R.W. Kessler, A. Brundin, and C.F. Mandenius On-line spectroscopic measurements of wood chips before a continuous digester Chemometr. Intell. Lab. Syst. 70 2004 129 135 (Pubitemid 38210407)
16. A. Hoskuldsson PLS regression J. Chemometr. 2 1988 211 228
17. S. Wold, M. Sjöström, and L. Eriksson PLS-regression: a basic tool of chemometrics Chemometr. Intell. Lab. Syst. 58 2001 109 130 (Pubitemid 33033283)
18. P. Geladi, and B. Kowlaski Partial least square regression: a tutorial Anal. Chem. Acta 35 1986 1 17
19. Z.P. Chen, J. Morris, and E. Martin Modeling temperature-induced spectral variations in chemical process monitoring IFAC Dycops Cambridge, USA, July 5-7 2004
20. Z.P. Chen, J. Morris, and E. Martin Correction of temperature-induced spectral variations by loading space standardization Anal. Chem. 77 2005 1376 1384
21. Z.P. Chen, J. Morris, and E. Martin Extracting chemical information from spectral data with multiplicative light scattering effects by optical path-length estimation and correction Anal. Chem. 78 2006 7674 7681 (Pubitemid 44788709)
22. Z.P. Chen, and J. Morris Improving the linearity of spectroscopic data subjected to fluctuations in external variables by the extended loading space standardization Analyst 133 2008 914 922
23. Z.P. Chen, L.M. Li, R.Q. Yu, D. Littlejohn, A. Nordon, J. Morris, A.S. Dann, P.A. Jeffkins, M.D. Richardson, and S.L. Stimpson Systematic prediction error correction: a novel strategy for maintaining the predictive abilities of multivariate calibration models Analyst 136 2011 98 106
24. D.J. Gentlemen, L.A. Obando, J.F. Masson, J.R. Holloway, and K.S. Booksh Calibration of fiber optic based surface plasmon resonance sensors in aqueous systems Anal. Chim. Acta 515 2004 291 302 (Pubitemid 38781125)
25. F. Wülfert, W.Th. Kok, and A.K. Smilde Influence of temperature on vibrational spectra and consequences for the predictive ability of multivariate models Anal. Chem. 70 1998 1761 1767
26. F. Wülfert, W.Th. Kok, O.E. de Noord, and A.K. Smilde Linear techniques to correct for temperature-induced spectral variation in multivariate calibration Chemometr. Intell. Lab. Syst. 51 2000 189 200 (Pubitemid 30421220)
27. D.M. Haaland Synthetic multivariate models to accommodate unmodeled interfering spectral components during quantitative spectral analyses Appl. Spectrosc. 54 2002 246 254 (Pubitemid 30556624)
28. H. Swierenga, F. Wülfert, O.E. de Noord, A.P. de Weijer, A.K. Smilde, and L.M.C. Buydens Development of robust calibration models in near infrared spectrometric applications Anal. Chim. Acta 411 2000 121 135 (Pubitemid 30169237)
29. Y.D. Wang, D.J. Veltkamp, and B.R. Kowalski Multivariate instrument standardization Anal. Chem. 63 1991 2750 2756
30. Y.D. Wang, and B.R. Kowalski Standardization of second-order instruments Anal. Chem. 65 1993 1301 1303
31. F. Wülfert, W.Th. Kok, O.E. de Noord, and A.K. Smilde Correction of temperature-induced spectral variation by continuous piecewise direct standardization Anal. Chem. 72 2000 1639 1644 (Pubitemid 30185755)
32. H.K. Bärring, H.F.M. Boelens, O.E. de Noord, and A.K. Smilde Optimizing meta-parameters in continuous piecewise direct standardization Appl. Spectrosc. 55 2001 458 466 (Pubitemid 32471501)
33. P.H.C. Eilers, and B.D. Marx Multivariate calibration with temperature interaction using two-dimensional penalized signal regression Chemometr. Intell. Lab. Syst. 66 2003 159 174 (Pubitemid 36593372)
34. P. Geladi, D. McDougall, and H. Martens Linearization and scatter-correction for near-infrared reflectance spectra of meat Appl. Spectrosc. 39 1985 491 500 (Pubitemid 15514638)
35. I.S. Helland, T. Næs, and T. Isaksson Related versions of the multiplicative scatter correction method for preprocessing spectroscopic data Chemometr. Intell. Lab. Syst. 29 1995 233 241
36. D.K. Pedersen, H. Martens, J.P. Nielsen, and S.B. Engelsen Near-infrared absorption and scattering separated by extended inverted signal correction (EISC): analysis of near-infrared transmittance spectra of single wheat seeds Appl. Spectrosc. 56 2002 1206 1214
37. H. Martens, J.P. Nielsen, and S.B. Engelsen Light scattering and light absorbance separated by extended multiplicative signal correction. Application to near-infrared transmission analysis of powder mixtures Anal. Chem. 75 2003 394 404 (Pubitemid 36176708)
38. S.N. Thennadil, H. Martens, and A. Kohler Physics-based multiplicative scatter correction approaches for improving the performance of calibration models Appl. Spectrosc. 60 2006 315 321 (Pubitemid 44058087)
39. S.N. Thennadil Relationship between the Kubelka-Munk scattering and radiative transfer coefficients J. Opt. Soc. Am. A 25 2008 1480 1485
40. R. Steponavicius, and S.N. Thennadil Extraction of chemical information of suspensions using radiative transfer theory to remove multiple scattering effects: application to a model two-component system Anal. Chem. 81 2009 7713 7723
41. W. Kessler, D. Oelkrug, and R. Kessler Using scattering and absorption spectra as MCR-hard model constraints for diffuse reflectance measurements of tablets Anal. Chim. Acta 642 2009 127 134
42. Z. Shi, and C. Andersen Pharmaceutical applications of separation of absorption and scattering in near-infrared spectroscopy (NIRS) J. Pharm. Sci. 99 2010 4766 4783
43. H. Swierenga, A.P. de Weijer, and L.M.C. Buydens Robust calibration model for on-line and off-line prediction of poly(ethylene terephthalate) yarn shrinkage by Raman spectroscopy J. Chemometr. 13 1999 237 249
44. C.V. Greensill, P.J. Wolfs, C.H. Spiegelman, and K.B. Walsh Calibration transfer between PDA-based NIR spectrometers in the NIR assessment of melon soluble solids content Appl. Spectrosc. 55 2001 647 653 (Pubitemid 32546952)
45. C.L. Stork, and B.R. Kowalski Weighting schemes for updating regression models - a theoretical approach Chemometr. Intell. Lab. Syst. 48 1999 151 166 (Pubitemid 29333814)
46. E. Bouveresse, C. Hartmann, D.L. Massart, I.R. Last, and K.A. Prebblle Standardization of near-infrared spectrometric instruments Anal. Chem. 68 1996 982 990
47. J.A. Jones, I.R. Last, B.F. MacDonald, and K.A. Prebble Development and transferability of near-infrared methods for determination of moisture in a freeze-dried injection product J. Pharm. Biomed. Anal. 11 1993 1227 1231 (Pubitemid 24019301)
48. E. Bouveresse, D.L. Massart, and P. Dardenne Calibration transfer across NIRS instruments using Shenk's algorithm: effects of different standardization samples Anal. Chim. Acta 297 1994 405 416 (Pubitemid 24333426)
49. J.S. Shenk, M.O. Westerhaus, Optical instrument calibration system, U.S. Patent 4866644, September 12, 1989.
50. E. Bouveresse, D.L. Massart, and P. Dardenne Modified algorithm for standardization of near-infrared spectrometric instruments Anal. Chem. 67 1995 1381 1389
51. F.W. Koehler, G.W. Small, R.J. Combs, B.B. Knapp, and R.T. Kroutil Calibration transfer algorithm for automated qualitative analysis by passive Fourier transform infrared spectrometry Anal. Chem. 72 2000 1690 1698 (Pubitemid 30185762)
52. F. Despagne, B. Walczak, and D.L. Massart Transfer of calibrations of near-infrared spectra using neural networks Appl. Spectrosc. 52 1998 732 745 (Pubitemid 128618655)
53. R. Goodacre, E.M. Timmins, A. Jones, D.B. Kell, J. Maddock, M.L. Heginbothom, and J.T. Magee On mass spectrometer instrument standardization and interlaboratory calibration transfer using neural networks Anal. Chim. Acta 348 1997 511 532 (Pubitemid 27397455)
54. D.T. Andrews, and P.D. Wentzell Applications of maximum likelihood principal component analysis: incomplete data sets and calibration transfer Anal. Chim. Acta 350 1997 341 352 (Pubitemid 27414612)
55. Y.L. Xie, and P.K. Hopke Calibration transfer as a data reconstruction problem Anal. Chim. Acta 384 1999 193 205
56. H. Swierenga, W.G. Haanstra, A.P. de Weijer, and L.M.C. Buydens Comparison of two different approaches toward model transferability in NIR spectroscopy Appl. Spectrosc. 52 1998 7 16 (Pubitemid 128618615)
57. H.W. Tan, and S.D. Brown Wavelet hybrid direct standardization of near-infrared multivariate calibrations J. Chemometr. 15 2001 647 663 (Pubitemid 32899690)
58. E. Bouveresse, and D.L. Massart Improvement of the piecewise direct standardisation procedure for the transfer of NIR spectra for multivariate calibration Chemometr. Intell. Lab. Syst. 32 1996 201 213 (Pubitemid 26094863)
59. P.J. Gemperline, J.H. Cho, P.K. Aldridge, and S.S. Sekulic Appearance of discontinuities in spectra transformed by the piecewise direct instrument standardization procedure Anal. Chem. 68 1996 2913 2915
60. Z.P. Chen, J. Morris, A. Borissova, S. Khan, T. Mahmud, R. Penchev, and K.J. Roberts On-line monitoring of batch cooling crystallization of organic compounds using ATR-FTIR spectroscopy coupled with an advanced calibration method Chemometr. Intell. Lab. Syst. 96 2009 49 58
61. S. Khan, S. Cai, Y. Ma, T. Mahmud, R.Y. Penchev, K.J. Roberts, J. Morris, L. Ozkan, G. White, B. Grieve, A. Hall, P. Buser, N. Gibson, P. Keller, P. Shuttleworth, and C.J. Price In-process monitoring and control of supersaturation in seeded batch cooling crystallisation of l-glutamic acid: from laboratory to industrial pilot plant Org. Process Res. Dev. 15 2011 540 555
62. A. Nordon, D. Littlejohn, A.S. Dann, P.A. Jeffkins, M.D. Richardson, and S.L. Stimpson In situ monitoring of a seed stage of a fermentation process using non-invasive NIR spectrometry Analyst 133 2008 660 666 (Pubitemid 351572830)
63. J. Morris, Z.P. Chen, and D. Lovett Towards the robust application of PAT in real time control Julio R. Banga, Philippe Bogaerts, Jan Van Impe, Denis Dochain, Ilse Smets, Proceedings of the 11th International Symposium on Computer Applications in Biotechnology (CAB 2010), Leuven Belgium, July 7-9 2010