A perspective on PSE in pharmaceutical process development and innovation

Computers and Chemical Engineering

Volumn 42, Issue , 2012, Pages 15-29

  Gernaey, Krist V ^a   Cervera Padrell, Albert E ^a   Woodley, John M ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

Continuous pharmaceutical manufacturing; Design space; PAT; Pharmaceutical production; Process development; Sustainability

Indexed keywords

DESIGN SPACES; PAT; PHARMACEUTICAL MANUFACTURING; PHARMACEUTICAL PRODUCTION; PROCESS DEVELOPMENT;

CHEMICAL ENGINEERING; COMPUTER APPLICATIONS; SUSTAINABLE DEVELOPMENT;

MANUFACTURE;

EID: 84861623544     PISSN: 00981354     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.compchemeng.2012.02.022     Document Type: Article

References (158)

1. Aamir E., Nagy Z.K., Rielly C.D. Optimal seed recipe design for crystal size distribution control for batch cooling crystallisation processes. Chemical Engineering Science 2010, 65:3602-3614.
2. Abdul Samad N.A.F., Singh R., Sin G., Gernaey K.V., Gani R. A generic multi-dimensional model-based system for batch cooling crystallization processes. Computers & Chemical Engineering 2011, 35:828-843.
3. Adam S., Suzzi D., Radeke C., Khinast J.G. An integrated Quality by Design (QbD) approach towards design space definition of a blending unit operation by discrete element method (DEM) simulation. European Journal of Pharmaceutical Sciences 2011, 42:106-115.
4. Ahmad B.S., Barton P.I. Process-wide integration of solvent mixtures. Computers & Chemical Engineering 1999, 23:1365-1380.
5. Akkisetty P.K., Lee U., Reklaitis G.V., Venkatasubramanian V. Population balance model-based hybrid neural network for a pharmaceutical milling process. Journal of Pharmaceutical Innovation 2010, 5:161-168.
6. Alonso D., Velazquez A., Vega J.M. A method to generate computationally efficient reduced order models. Computer Methods in Applied Mechanics and Engineering 2009, 198:2683-2691.
7. am Ende M.T., Moses S.K., Carella A.J., Gadkari R.A., Graul T.W., Otano A.L., et al. Improving the content uniformity of a low-dose tablet formulation through roller compaction optimization. Pharmaceutical Development and Technology 2007, 12:391-404.
8. Asprey S.P., Macchietto S. Statistical tools for optimal dynamic model building. Computers & Chemical Engineering 2000, 24:1261-1267.
9. Atkinson A.C., Donev A.N. Optimum experimental designs 1992, Oxford University Press.
10. Barthe P., Guermeur C., Lobet O., Moreno M., Woehl P., Roberge D.M., et al. Continuous multi-injection reactor for multipurpose production - Part I. Chemical Engineering Technology 2008, 31:1146-1154.
11. Bersimis S., Psarakis S., Panaretos J. Multivariate statistical process control charts: An overview. Quality and Reliability Engineering International 2006, 23:517-543.
12. Bhatia T., Biegler L.T. Dynamic optimization in the design and scheduling of multiproduct batch plants. Industrial & Engineering Chemistry Research 1996, 35:2234-2246.
13. Bilgili E., Scarlett B. Population balance modeling of non-linear effects in milling processes. Powder Technology 2005, 153:59-71.
14. Blayer S., Woodley J.M., Lilly M.D., Dawson M.J. Characterization of the chemoenzymatic synthesis of N-Acetyl-d-neuraminic acid (Neu5Ac). Biotechnology Progress 1996, 12:758-763.
15. Boukouvala F., Muzzio F.J., Ierapetritou M.G. Design space of pharmaceutical processes using data-driven-based methods. Journal of Pharmaceutical Innovation 2010, 5:119-137.
16. Boukouvala F., Muzzio F.J., Ierapetritou M.G. Feasibility analysis of black-box processes using an adaptive sampling kriging based method. Computer-Aided Chemical Engineering 2011, 29:432-436.
17. Boukouvala F., Ramachandran R., Vanarase A., Muzzio F.J., Ierapetritou M.G. Computer aided design and analysis of continuous pharmaceutical manufacturing processes. Computer-Aided Chemical Engineering 2011, 29:216-220.
18. Boukouvala F., Dubey A., Vanarase A., Ramachandran R., Muzzio F.J., Ierapetritou M. Computational approaches for studying the granular dynamics of continuous blending processes, 2 - Population balance and data-based method. Macromolecular Materials and Engineering 2012, 297:9-19.
19. Camacho J., Pico J., Ferrer A. Bilinear modelling of batch processes. Part II: A comparison of PLS soft-sensors. Journal of Chemometrics 2008, 22:533-547.
20. Capece M., Bilgili E., Dave R. Identification of the breakage rate and distribution parameters in a non-linear population balance model for batch milling. Powder Technology 2011, 208:195-204.
21. Carvalho A., Gani R., Matos H. Design of sustainable chemical processes: Systematic retrofit analysis generation and evaluation of alternatives. Process Safety and Environmental Protection 2008, 86:328-346.
22. Carvalho A., Matos H.A., Gani R. Design of batch operations: Systematic methodology for generation and analysis of sustainable alternatives. Computers & Chemical Engineering 2009, 33:2075-2090.
23. Cervera A.E., Gani R., Kiil S., Skovby T., Gernaey K.V. A systematic methodology for the design of continuous active pharmaceutical ingredient production processes. Computer-Aided Chemical Engineering 2011, 29:271-275.
24. Cervera-Padrell, A. E., Nielsen, J. P., Pedersen, M. J., Müller, K., Mortensen, A. R., Skovby, T., et al. (2012). Monitoring and control of a continuous Grignard alkylation reaction for the synthesis of an active pharmaceutical ingredient intermediate using in-line NIR spectroscopy. Organic Process Research and Development, in press. doi:10.1021/op2002563.
25. Chakraborty A., Linninger A.A. Plant-wide waste management. 1. Synthesis and multiobjective design. Industrial & Engineering Chemistry Research 2002, 41:4591-4604.
26. Chen J., Trout B.L. Computer-aided solvent selection for improving the morphology of needle-like crystals: A case study of 2,6-dihydroxybenzoic acid. Crystal Growth & Design 2010, 10:4379-4388.
27. Chen B., Woodley J.M. Wavelet shrinkage data processing for neural networks in bioprocess modeling. Computers & Chemical Engineering 2002, 26:1611-1620.
28. Constable D.J.C., Curzons A.D., Cunningham V.L. Metrics to 'green' chemistry-which are the best?. Green Chemistry 2002, 4:521-527.
29. Constable D.J.C., Jiménez-González C., Henderson R.K. Perspective on solvent use in the pharmaceutical industry. Organic Process Research & Development 2007, 11:133-137.
30. Curzons A.D., Constable D.J.C., Mortimer D.N., Cunningham V.L. So you think your process is green, how do you know? - Using principles of sustainability to determine what is green - A corporate perspective. Green Chemistry 2001, 3:1-6.
31. Dassau E., Zadok I., Lewin D.R. Combining six-sigma with integrated design and control for yield enhancement in bioprocessing. Industrial & Engineering Chemistry Research 2006, 45:8299-8309.
32. Diedrichs A., Gmehling J. Solubility calculation of active pharmaceutical ingredients in alkanes, alcohols, water and their mixtures using various activity coefficient models. Industrial & Engineering Chemistry Research 2011, 50:1757-1769.
33. Dong D., McAvoy T.J. Batch tracking using non-linear principal component analysis. AIChE Journal 1996, 42:2199-2208.
34. Downs J.J., Vogel E.F. A plant-wide industrial process control problem. Computers & Chemical Engineering 1993, 17:245-255.
35. Doyle F.J., Harrison C.A., Crowley T.J. Hybrid model-based approach to batch-to-batch control of particle size distribution in emulsion polymerization. Computers & Chemical Engineering 2003, 27:1153-1163.
36. Dubey A., Sarkar A., Ierapetritou M., Wassgren C.R., Muzzio F.J. Computational approaches for studying the granular dynamics of continuous blending processes, 1 - DEM based methods. Macromolecular Materials and Engineering 2011, 296:290-307.
37. Eriksson, L., Johansson, E., Kettaneh-Wold, N., Wikström, C., & Wold S. (2008). Design of experiments. Principles and applications (3rd ed.) ISBN: 13-978-91-973730-4-3.
38. U.S. Food and Drug Administration (FDA) (2004). PAT guidance.
39. Federsel H. Searching for scalable processes: Addressing the challenges in times of increasing complexity. Current Opinion in Drug Discovery & Development 2003, 6:838-847.
40. Franceschini G., Macchietto S. Model-based design of experiments for parameter precision: State of the art. Chemical Engineering Science 2008, 63:4846-4872.
41. Fujiwara M., Nagy Z.K., Chew J.W., Braatz R.D. First-principles and direct design approaches for the control of pharmaceutical crystallization. Journal of Process Control 2005, 15:493-504.
42. Gani R., Gómez P.A., Folić M., Jiménez-González C., Constable D.J.C. Solvents in organic synthesis: Replacement and multi-step reaction systems. Computers & Chemical Engineering 2008, 32:2420-2444.
43. García Muñoz S., Dolph S., Ward H.W. Handling uncertainty in the establishment of a design space for the manufacture of a pharmaceutical product. Computers & Chemical Engineering 2010, 34:1098-1107.
44. Gernaey K.V., Gani R. A model-based systems approach to pharmaceutical product-process design and analysis. Chemical Engineering Science 2010, 65:5757-5769.
45. Gernaey K.V., Eliasson Lantz A., Tufvesson P., Woodley J.M., Sin G. Application of mechanistic models to fermentation and biocatalysis for next generation processes. Trends in Biotechnology 2010, 28:346-354.
46. Gerogiorgis D.I., Barton P.I. Steady-state optimization of a continuous pharmaceutical process. Computer-Aided Chemical Engineering 2009, 27:927-932.
47. Grossmann I. Enterprise-wide optimization: A new frontier in process systems engineering. AIChE Journal 2005, 51:1846-1857.
48. Hartman R.L., Jensen K.F. Microchemical systems for continuous-flow synthesis. Lab on a Chip 2009, 9:2495-2507.
49. Hartman R.L., Sahoo H.R., Yen B.C., Jensen K.F. Distillation in microchemical systems using capillary forces and segmented flow. Lab on a Chip 2009, 9:1843-1849.
50. Hartman R.L., Naber J.R., Buchwald S.L., Jensen K.F. Multistep microchemical synthesis enabled by microfluidic distillation. Angewandte Chemie International Edition 2010, 49:899-903.
51. Hartman R.L., Naber J.R., Zaborenko N., Buchwald S.L., Jensen K.F. Overcoming the challenges of solid bridging and constriction during Pd-catalyzed CN bond formation in microreactors. Organic Process Research & Development 2010, 14:1347-1357.
52. Hartman R.L., McMullen J.P., Jensen K.F. Deciding whether to go with the flow: Evaluating the merits of flow reactors for synthesis. Angewandte Chemie International Edition 2011, 50:7502-7519.
53. Henderson R.K., Jiménez-González C., Preston C., Constable D.J.C., Woodley J.M. EHS & LCA assessment for 7-ACA synthesis: A case study for comparing biocatalytic & chemical synthesis. Industrial Biotechnology 2008, 4:180-192.
54. Hermanto M.W., Braatz R.D., Chiu M.-S. Integrated batch-to-batch and nonlinear model predictive control for polymorphic transformation in pharmaceutical crystallization. AIChE Journal 2011, 57:1008-1019.
55. Hessel V. Novel process windows - Gate to maximizing process intensification via flow chemistry. Chemical Engineering Technology 2009, 32:1655-1681.
56. Hsieh D., Marchut A.J., Wei C., Zheng B., Wang S.S.Y., Kiang S. Model-based solvent selection during conceptual process design of a new drug manufacturing process. Organic Process Research & Development 2009, 13:690-697.
57. ICH International conference on harmonisation of technical requirements for registration of pharmaceuticals for human use 2009, Q8(R2). ICH Harmonised Tripartite Guideline, Pharmaceutical Development, Step 4, August 2009.
58. Jaksland C.A., Gani R., Lien K.M. Separation process design and synthesis based on thermodynamic insights. Chemical Engineering Science 1995, 50:211-530.
59. Jensen K.F. Microreaction engineering - Is small better?. Chemical Engineering Science 2001, 56:293-303.
60. Jimenez-Gonzalez C., Ponder C.S., Broxterman Q.B., Manley J.B. Using the right green yardstick: Why process mass intensity is used in the pharmaceutical industry to drive more sustainable processes. Organic Process Research & Development 2011, 15:912-917.
61. Jiménez-González C., Curzons A.D., Constable D.J.C., Cunningham V.L. Expanding GSK's Solvent Selection Guide - Application of life cycle assessment to enhance solvent selections. Clean Technologies and Environmental Policy 2005, 7:42-50.
62. Jiménez-González C., Poechlauer P., Broxterman Q.B., Yang B.S., am Ende D., Baird J., et al. Key green engineering research areas for sustainable manufacturing: A perspective from pharmaceutical and fine chemicals manufacturers. Organic Process Research & Development 2011, 15:900-911.
63. Kadlec P., Gabrys B., Strandt S. Data-driven soft sensors in the process industry. Computers & Chemical Engineering 2009, 33:795-814.
64. Kadlec P., Grbic R., Gabrys B. Review of adaptation mechanisms for data-driven soft sensors. Computers & Chemical Engineering 2011, 35:1-24.
65. Kahrs O., Marquardt W. Incremental identification of hybrid process models. Computers & Chemical Engineering 2008, 32:694-705.
66. Kang L., Chung B.G., Langer R., Khademhosseini A. Microfluidics for drug discovery and development: From target selection to product lifecycle management. Drug Discovery Today 2008, 13:1-13.
67. Kashid M.N., Agar D.W., Turek S. CFD modelling of mass transfer with and without chemical reaction in the liquid-liquid slug flowmicroreactor. Chemical Engineering Science 2007, 62:5102-5109.
68. Klatt K., Marquardt W. Perspectives for process systems engineering - Personal views from academia and industry. Computers & Chemical Engineering 2009, 33:536-550.
69. Koch K., van Weerdenburg B.J.A., Verkade J.M.M., Nieuwland P.J., Rutjes F.P.J.T., van Hest J.C.M. Optimizing the deprotection of the amine protecting p-methoxyphenyl group in an automated microreactor platform. Organic Process Research & Development 2009, 13:1003-1006.
70. Kockmann N., Roberge D.M. Harsh reaction conditions in continuous-flow microreactors for pharmaceutical production. Chemical Engineering Technology 2009, 32:1682-1694.
71. Kockmann N., Gottsponer M., Roberge D.M. Scale-up concept of single-channel microreactors from process development to industrial production. Chemical Engineering Journal 2011, 167:718-726.
72. Kourti T. Process analytical technology beyond real-time analyzers: The role of multivariate analysis. Critical Reviews in Analytical Chemistry 2006, 36:257-278.
73. Kralj J.G., Sahoo H.R., Jensen K.F. Integrated continuous microfluidic liquid-liquid extraction. Lab on a Chip 2007, 7:256-263.
74. Krasnyk M., Mangold M., Kienle A. Reduction procedure for parametrized fluid dynamics problems based on proper orthogonal decomposition and calibration. Chemical Engineering Science 2010, 65:6238-6246.
75. Krasnyk M., Mangold M., Ganesan S., Tobiska L. Numerical reduction of a crystallizer model with internal and external coordinates by proper orthogonal decomposition. Chemical Engineering Science 2012, 70:77-86.
76. Kremer D.M., Hancock B.C. Process simulation in the pharmaceutical industry: A review of some basic physical models. Journal of Pharmaceutical Sciences 2006, 95:517-529.
77. Kruger U., Zhang J., Xie L. Developments and applications of nonlinear principal component analysis - A review. Lecture Notes in Computational Science and Engineering 2008, 58:1-43.
78. Lang Y., Malacina A., Biegler L.T., Munteanu S., Madsen J.I., Zitney S.E. Reduced order model based on principal component analysis for process simulation and optimization. Energy & Fuels 2009, 23:1695-1706.
79. LaPorte T.L., Wang C. Continuous processes for the production of pharmaceutical intermediates and active pharmaceutical ingredients. Current Opinion in Drug Discovery & Development 2007, 10:738-745.
80. Leardi R., Nørgaard L. Sequential application of backward interval partial least squares and genetic algorithms for the selection of relevant spectral regions. Journal of Chemometrics 2004, 18:486-497.
81. Lencastre Fernandes R., Nierychlo M., Lundin L., Pedersen A.E., Puentes Tellez P.E., Dutta A., et al. Experimental methods and modeling techniques for description of cell population heterogeneity. Biotechnology Advances 2011, 29:575-599.
82. Linninger A.A., Malcolm A. Pollution prevention for batch pharmaceutical and specialty chemical processes. Batch processes 2006, CRC Press, Taylor & Francis Group, Boca Raton, FL, USA. E. Korovessi, A.A. Linninger (Eds.).
83. MacGregor J.F., Bruwer M.J. A framework for the development of design and control spaces. Journal of Pharmaceutical Innovation 2008, 3:15-22.
84. Mandenius C., Brundin A. Bioprocess optimization using design-of-experiments methodology. Biotechnology Progress 2008, 24:1191-1203.
85. Marchetti A., Srinivasan B., Bonvin D., Elgue S., Prat L., Cabassud M. Measurement-based run-to-run optimization of a batch reaction-distillation system. Computer-Aided Chemical Engineering 2005, 20:1417-1422.
86. Marquardt W. Model-based experimental analysis of kinetic phenomena in multi-phase reactive systems. Chemical Engineering Research and Design 2005, 83:561-573.
87. Marquardt W., Morbach J., Wiesner A., Yang A. OntoCAPE: A re-usable ontology for chemical process engineering 2010, Springer.
88. Matsuda H., Kaburagi K., Kurihara K., Tochigi K., Tomono K. Prediction of solubilities of pharmaceutical compounds in water+co-solvent systems using an activity coefficient model. Fluid Phase Equilibria 2010, 290:153-157.
89. McMullen J.P., Jensen K.F. An automated microfluidic system for online optimization in chemical synthesis. Organic Process Research & Development 2010, 14:1169-1176.
90. McMullen J.P., Jensen K.F. Integrated microreactors for reaction automation: New approaches to reaction development. Annual Review of Analytical Chemistry 2010, 3:19-42.
91. McMullen J.P., Jensen K.F. Rapid determination of reaction kinetics with an automated microfluidic system. Organic Process Research & Development 2011, 15:398-407.
92. Mendorf M., Nachtrodt H., Mescher A., Ghaini A., Agar D.W. Design and control techniques for the numbering-up of capillary microreactors with uniform multiphase flow distribution. Industrial & Engineering Chemistry Research 2010, 49:10908-10916.
93. Michaut F., Busignies V., Fouquereau C., Huet de Barochez B., Leclerc B., Tchoreloff P. Evaluation of a rotary tablet press simulator as a tool for the characterization of compaction properties of pharmaceutical products. Journal of Pharmaceutical Sciences 2010, 99:2874-2885.
94. Mills P.L., Quiram D.J., Ryley J.F. Microreactor technology and process miniaturization for catalytic reactions - A perspective on recent developments and emerging technologies. Chemical Engineering Science 2007, 62:6992-7010.
95. Morbach J., Yang A., Marquardt W. OntoCAPE - A large-scale ontology for chemical process engineering. Engineering Applications of Artificial Intelligence 2007, 20:147-161.
96. Mortier S.T.F.C., De Beer T., Gernaey K.V., Remon J.P., Vervaet C., Nopens I. Mechanistic modelling of fluidized bed drying processes of wet porous granules: A review. European Journal of Pharmaceutics and Biopharmaceutics 2011, 79:205-225.
97. Nagy Z.K., Fujiwara M., Braatz R.D. Modelling and control of combined cooling and antisolvent crystallization processes. Journal of Process Control 2008, 18:856-864.
98. Nomikos P., McGregor J.F. Multi-way partial least squares in monitoring batch processes. Chemometrics and Intelligent Laboratory Systems 1995, 30:97-108.
99. Nørgaard L., Saudland A., Wagner J., Nielsen J.P., Munck L., Engelsen S.B. Interval Partial Least-Squares Regression (iPLS): A comparative chemometric study with an example from near-infrared spectroscopy. Applied Spectroscopy 2000, 54:413-419.
100. O'Connell J.P., Gani R., Mathias P.M., Maurer G., Olson J.D., Crafts P.A. Thermodynamic property modeling for chemical process and product engineering: Some perspectives. Industrial & Engineering Chemistry Research 2009, 48:4619-4637.
101. Paakkunainen M., Matero S., Ketolainen J., Lahtela-Kakkonen M., Poso A., Reinikainen S.-P. Uncertainty in dissolution test of drug release. Chemometrics and Intelligent Laboratory Systems 2009, 97:82-90.
102. Plumb K. Continuous processing in the pharmaceutical industry - Changing the mindset. Chemical Engineering Research and Design 2005, 83:730-738.
103. Pollard D.J., Woodley J.M. Biocatalysis for pharmaceutical intermediates: The future is now. Trends in Biotechnology 2007, 25:66-73.
104. Pollet P., Cope E.D., Kassner M.K., Charney R., Terett S.H., Richman K.W., et al. Production of (S)-1-benzyl-3-diazo-2-oxopropylcarbamic acid tert-butyl ester, a diazoketone pharmaceutical intermediate, employing a small scale continuous reactor. Industrial & Engineering Chemistry Research 2009, 48:7032-7036.
105. Poon J.M.H., Ramachandran R., Sanders C.F.W., Glaser T., Immanuel C.D., Doyle F.J., et al. Experimental validation studies on a multi-dimensional and multi-scale population balance model of batch granulation. Chemical Engineering Science 2009, 64:775-786.
106. Pordal H.S., Matice C.J., Fry T.J. The role of computational fluid dynamics in the pharmaceutical industry. Pharmaceutical Technology 2002, 26(2):72-77.
107. Prpich A., am Ende M.T., Katzschner T., Lubczyk V., Weyhers H., Bernhard G. Drug product modeling predictions for scale-up of tablet film coating - A quality by design approach. Computers & Chemical Engineering 2010, 34:1092-1097.
108. Radeke C.A., Glasser B.J., Khinast J.G. Large-scale powder mixer simulations using massively parallel GPU architectures. Chemical Engineering Science 2010, 65:6435-6442.
109. Ramachandran R., Immanuel C.D., Stepanek F., Litster J.D., Doyle F.J. A mechanistic model for breakage in population balances of granulation: Theoretical kernel development and experimental validation. Chemical Engineering Research and Design 2009, 87:598-614.
110. Reginato G., Sadler P., Wilkes R.D. Scaling up metal scavenging operations for pharmaceutical pilot plant manufactures. Organic Process Research & Development 2011, 15:1396-1405.
111. Reich G. Near-infrared spectroscopy and imaging: Basic principles and pharmaceutical applications. Advanced Drug Delivery Reviews 2005, 57:1109-1143.
112. Reklaitis G.V.R. Perspectives on Process Systems Engineering R&D in support of pharmaceutical product/process development and manufacturing. Computer-Aided Chemical Engineering 2007, 24:35-38.
113. Remy B., Khinast J.G., Glasser B.J. Discrete element simulation of free flowing grains in a four-bladed mixer. AIChE Journal 2009, 55:2035-2048.
114. Remy B., Glasser B.J., Khinast J.G. The effect of mixer properties and fill level on granular flow in a bladed mixer. AIChE Journal 2010, 56:336-353.
115. Roberge D.M., Ducry L., Bieler N., Cretton P., Zimmermann B. Microreactor technology: A revolution for the fine chemical and pharmaceutical industries?. Chemical Engineering & Technology 2005, 28:318-323.
116. Rohner M., Meyer H.-P. Applications of modelling for bioprocess design and control in industrial production. Bioprocess and Biosystems Engineering 1995, 13:69-78.
117. Rosas J.G., Blanco M., González J.M., Alcalá M. Quality by design approach of a pharmaceutical gel manufacturing process. Part 1: Determination of the design space. Journal of Pharmaceutical Sciences 2011, 100:4432-4441.
118. Rosas J.G., Blanco M., González J.M., Alcalá M. Quality by design approach of a pharmaceutical gel manufacturing process. Part 2: Near infrared monitoring of composition and physical parameters. Journal of Pharmaceutical Sciences 2011, 100:4442-4451.
119. Sahoo H.R., Kralj J.G., Jensen K.F. Multistep continuous-flow microchemical synthesis involving multiple reactions and separations. Angewandte Chemie 2007, 119:5806-5810.
120. Sales-Cruz M., Gani R. A modelling tool for different stages of the process life. Computer-Aided Chemical Engineering 2003, 16:209-249.
121. Saling P., Kicherer A., Dittrich-Krämer B., Wittlinger R., Zombik W., Schmidt I., et al. Eco-efficiency analysis by BASF: The method. The International Journal of Life Cycle Assessment 2002, 7:203-218.
122. Savile C.K., Janey J.M., Mundorff E.C., Moore J.C., Tam S., Jarvis W.R., et al. Biocatalytic asymmetric synthesis of chiral amines from ketones applied to sitagliptin manufacture. Science 2010, 329:305-309.
123. Schaber S.D., Gerogiorgis D.I., Ramachandran R., Evans J.M.B., Barton P.I., Trout B.L. Economic analysis of integrated continuous and batch pharmaceutical manufacturing: A case study. Industrial & Engineering Chemistry Research 2011, 50:10083-10092.
124. Seborg D.E., Mellichamp D.A., Edgar T.F., Doyle F.J. Process dynamics and control 2010, Wiley and Sons. 3rd ed.
125. Sharma C., Malhotra D., Rathore A.S. Review of computational fluid dynamics applications in biotechnology processes. Biotechnology Progress 2011, 27:1497-1510.
126. Sheldon R.A. Organic synthesis - Past, present and future. Chemistry and Industry 1992, 23:903-906.
127. Sheldon R.A. The E factor: Fifteen years on. Green Chemistry 2007, 9:1273-1283.
128. Shonnard D.R., Kicherer A., Saling P. Industrial applications using BASF eco-efficiency analysis: Perspectives on green engineering principles. Environmental Science & Technology 2003, 37:5340-5348.
129. Sin G., ödman P., Petersen N., Eliasson Lantz A., Gernaey K.V. Matrix notation for efficient development of first-principles models within PAT applications: Integrated modeling of antibiotic production with Streptomyces coelicolor. Biotechnology and Bioengineering 2008, 101:153-171.
130. Sin G., Gernaey K.V., Eliasson Lantz A. Good modelling practice (GMoP) for PAT applications: Propagation of input uncertainty and sensitivity analysis. Biotechnology Progress 2009, 25:1043-1053.
131. Singh R., Gernaey K.V., Gani R. Model-based computer aided framework for design of process monitoring and analysis systems. Computers & Chemical Engineering 2009, 33:22-42.
132. Singh R., Gernaey K.V., Gani R. An ontological knowledge based system for selection of process monitoring and analysis tools. Computers & Chemical Engineering 2010, 34:1137-1154.
133. Singh R., Gernaey K.V., Gani R. ICAS-PAT: A software for design, analysis and validation of PAT systems. Computers & Chemical Engineering 2010, 34:1108-1136.
134. Singh R., Rozada-Sanchez R., Wrate T., Muller F., Gernaey K.V., Gani R., et al. A retrofit strategy to achieve fast, flexible, future (F3) pharmaceutical production processes. Computer-Aided Chemical Engineering 2011, 29:291-295.
135. Stephanopoulos G., Reklaitis G.V. Process systems engineering: From Solvay to modern bio- and nanotechnology: A history of development, successes and prospects for the future. Chemical Engineering Science 2011, 66:4272-4306.
136. Straathof A.J.J., Panke S., Schmid A. The production of fine chemicals by biotransformations. Current Opinion in Biotechnology 2002, 13:548-556.
137. Taskinen J., Yliruusi J. Prediction of physicochemical properties based on neural network modelling. Advanced Drug Delivery Reviews 2003, 55:1163-1183.
138. Tucker J.L. Green chemistry, a pharmaceutical perspective. Organic Process Research & Development 2006, 10:315-319.
139. Tufvesson P., Lima-Ramos J., Jensen J.S., Al-Haque N., Neto W., Woodley J.M. Process considerations for the asymmetric synthesis of chiral amines using transaminases. Biotechnology and Bioengineering 2011, 108:1479-1493.
140. Tufvesson P., Lima-Ramos J., Nordblad M., Woodley J.M. Guidelines and cost analysis for catalyst production in biocatalytic processs. Organic Process Research & Development 2011, 15:266-274.
141. Vasić-Rački D., Findrik Z., Vrsalović Presečki A. Modelling as a tool of enzyme reaction engineering for enzyme reactor development. Applied Microbiology and Biotechnology 2011, 91:845-856.
142. Venkatasubramanian V., Rengaswamy R., Yin K., Kavuri S.N. A review of process fault detection and diagnosis. Part I: Quantitative model-based methods. Computers & Chemical Engineering 2003, 27:293-311.
143. Venkatasubramanian V., Rengaswamy R., Kavuri S.N. A review of process fault detection and diagnosis. Part II: Qualitative models and search strategies. Computers & Chemical Engineering 2003, 27:313-326.
144. Venkatasubramanian V., Rengaswamy R., Kavuri S.N., Yin K. A review of process fault detection and diagnosis. Part III: Process history based methods. Computers & Chemical Engineering 2003, 27:327-346.
145. Venkatasubramanian V., Zhao C., Joglekar G., Jain A., Hailemariam L., Suresh P., et al. Ontological informatics infrastructure for pharmaceutical product development and manufacturing. Computers & Chemical Engineering 2006, 30:1482-1496.
146. Vervaet C., Remon J.P. Continuous granulation in the pharmaceutical industry. Chemical Engineering Science 2005, 60:3949-3957.
147. Villez K., Srinivasan B., Rengaswamy R., Narasimhan S., Venkatasubramanian V. Kalman-based strategies for Fault Detection and Identification (FDI): Extensions and critical evaluation for a buffer tank system. Computers & Chemical Engineering 2011, 35:806-816.
148. Wassgren C., Curtis J.S. The application of computational modeling to pharmaceutical materials science. MRS Bulletin 2006, 31:900-904.
149. Webb D., Jamison T.F. Continuous flow multi-step organic synthesis. Chemical Science 2010, 1:675-680.
150. Wei H., Zhou W., Garside J. Computational fluid dynamics modeling of the precipitation process in a semibatch crystallizer. Industrial & Engineering Chemistry Research 2001, 40:5255-5261.
151. Weis D.C., Visco D.P. Computer-aided molecular design using the signature molecular descriptor: Application to solvent selection. Computers & Chemical Engineering 2010, 34:1018-1029.
152. Wold S., Sjöström M., Eriksson L. PLS-regression: A basic tool of chemometrics. Chemometrics and Intelligent Laboratory Systems 2001, 58:109-130.
153. Woo X.Y., Tan R.B.H., Braatz R.D. Modeling and computational fluid dynamics-population balance equation-micromixing simulation of impinging jet crystallizers. Crystal Growth & Design 2009, 9:156-164.
154. Woodley J.M. New opportunities for biocatalysis: Making pharmaceutical processes greener. Trends in Biotechnology 2008, 26:321-327.
155. Wu Y.X., Wang X., Ching C.B. Computational fluid dynamics simulation of the adsorption separation of three components in high performance liquid chromatography. Chromatographia 2002, 55:439-445.
156. Zamprogna E., Barolo M., Seborg D.E. Estimating product composition profiles in batch distillation via partial least squares regression. Control Engineering Practice 2004, 12:917-929.
157. Zhang J., Martin E.B., Morris A.J. Process monitoring using non-linear statistical techniques. Chemical Engineering Journal 1997, 67:181-189.
158. Zimmermann V., Hennemann H., Daußmann T., Kragl U. Modelling the reaction course of N -acetylneuraminic acid synthesis from N -acetyl-d -glucosamine - New strategies for the optimisation of neuraminic acid synthesis. Applied Microbiology and Biotechnology 2007, 76:597-605.