Drowning in data: Informatics and modeling challenges in a data-rich networked world

AIChE Journal

Volumn 55, Issue 1, 2009, Pages 2-8

  Venkatasubramanian, Venkat ^a  

^a Purdue University   (United States)

Author keywords

Cyberinfrastructure; Informatics; Modeling challenges; Process systems engineering

Indexed keywords

EID: 58449086366     PISSN: 00011541     EISSN: 15475905     Source Type: Journal    
DOI: 10.1002/aic.11756     Document Type: Article

References (39)

1. Atkins Report, "Revolutionizing Science and Engineering Through Cyberinfrastructure: Report of the Blue-Ribbon Advisory Panel on Cyberinfrastructure," the National Science Foundation (2003).
2. Balachandra, B. K., "Information Retrieval and Knowledge Management in Catalyst Chemistry Discovery Environments," PhD Thesis, Purdue University (2008).
3. Bañares-Alcántara, R., A. W. Westerberg, E. I. Ko, and M. D. Rychener, "DECADE: A Hybrid Expert System for Catalyst Selection. I: Expert Systems Considerations," Comp. Chem. Eng., 11(3), 265-277 (1987).
4. Braunschweig, B., E. Fraga, Z. Guessoum, W. Marquardt, O. Nadjemi, D. Paen, D. Piñol, P Roux, S. Sama, M. Serra, I. Stalker, and Yang A, "CAPE Web Services: The COGents Way," Proceedings of the European Symposium on Computer Aided Process Engineering - 14, A. P. Barbosa-Póvoa and H. Matos, Eds., Elsevier, 1021-1026 (2004).
5. th Anniversary Issue), J. Catal., 216/1-2, 98-109 (2003).
6. ChemSeer (2006). Available at http://dirac.chem.psu.edu/ index.htm
7. Davis, J. F., Smart Process Manufacturing Workshop Report, NSF Roadmap Development Workshop, April, Arlington, VA (2008).
8. de Pablo, J. J., "Molecular and Multiscale Modeling in Chemical Engineering - Current View and Future Perspectives," AIChE, J., 51(9) (2005).
9. Edgar, T. F., and J. F. Davis, "Smart Process Manufacturing -A Vision of the Future," Ind. Eng. Chem. Res. Dev., Centennial Issue (2008).
10. Floudas, C. A., "Computational Methods in Protein Structure Prediction", Biotechnol. Bioeng, 97(2), 207-213 (2007).
11. Frenkel, A. H. Afsarmanesh, G. Eijkel, and L. O. Hertzberger, "Information Management for Material Science Applications in a Virtual Laboratory," Lecture Notes in Computer Science, 2113, 165-174 (2001).
12. Gardner, S. P., "Ontologies and Semantic Data Integration," Drug Discovery Today, 10(14), 1001-1008 (2005).
13. Ghosh, P., S. R. Katare, P. R. Patkar, J. M. Caruthers, V. Venkatasubramanian, and K. A. Walker, "Sulfur Vulcanization of Natural Rubber for Benzothiazole Accelerated Formulations: From Reaction Mechanisms to a Rational Kinetic Model," Rubber Chem. Technol., 76(3), 592-593 (2003).
14. GridChem,Computational Chemistry Grid (2005). Available at https://www.gridchem.org/.
15. Grossmann, I. E., "Enterprise-wide Optimization: A New Frontier in Process Systems Engineering," AIChE J., 51(7), 1846-1857 (2005).
16. Gruber, T. R., "A translation approach to portable ontology specification," Knowledge Acquisition, 5(2), 199-220 (1993).
17. Hsu, S-H., B. B. Krishnamurthy, P. Rao, C. Zhao, S. Jagannathan, and V. Venkatasubramanian, "A Domain-specific Compiler Theory Based Framework for Automated Reaction Network Generation," Comp Chem Eng., 32, 2455-2470 (2008).
18. Katare, S., J. M. Caruthers, W. N. Delgass, and V. Venkatasubramanian, "An Intelligent System for Reaction Kinetic Modeling and Catalyst Design," Ind. Eng. Chem. Res. Dev., 43(14), 3484-3512 (2004).
19. Kendall, R. A., E. Aprà, D. E. Bernholdt, Eric, J. E. J. Bylaska, M. Dupuis, G. I. Fann, Harrison, J. Ju, J. A. Nichols, J. Nieplocha, T. P. Straatsma, T. L. Windus, and Wonget, "High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application," Comp. Phys. Commun., 128, 260-283 (2000).
20. Kim, D, K. Jeong, K, Hwang, S. and Cho, KW, " X-SIGMA: XML based Simple data Integration system for Gathering, Managing, and Accessing Scientific Experimental Data in Grid Environments," Proceedings of the Second IEEE International Conference on e-Science and Grid Computing (e-Science'06) (2006).
21. McKenzie, P., S. Kiang, J. Tom, A. E. Rubin, and M. Futran, "Can Pharmaceutical Process Development Become High Tech?" AIChE J., 52(12), 3990-3944 (2006).
22. Morbach., J, A. Yang, and W. Marquardt, "OntoCAPE-A large-Scale Ontology for Chemical Process Engineering," Eng. Appl. Artif. Intell., 20(2), 147-161 (2007).
23. Nagl, M., and W. Marquardt, Collaborative and Distributed Chemical Engineering,Springer-Verlag Berlin, Heidelberg (2008).
24. Moore, G. L., and C.D. Maranas, "Computational Challenges in Combinatorial Library Design for Protein Engineering," AIChE J., 50(2), 262-272 (2004).
25. OWL: Web ontology language overview (2004), Available at http://www.w3.org/TR/owl-features/.
26. Paszko, C., and C. Pugsley, "Considerations in Selecting a Laboratory Information Management System (LIMS)," Am. Lab., 9, 38-42 (2000).
27. pharmaHUB (2008). Available at www.pharmahub.org.
28. Prasad, V., and D. Vlachos, "Multiscale Model and Informatics-Based Optimal Design of Experiments: Application to the Catalytic Decomposition of Ammonia on Ruthenium," Ind. Eng. Chem. Res., 47(17), 6555-6567 (2008).
29. Prickelt, S. E and M. L. Mavrovouniotis, "Construction of Complex Reaction Systems-I. Reaction Description Language," Comp. Chem. Eng., 21(11), 1219-1235 (1997).
30. Schopfer, G., A. Yang, L. vonWedel., and W. Marquardt, "CHEOPS: A Tool-Integration Platform for Chemical Process Modeling and Simulation," Int. J. Software Tools Technol. Trans., 6, 186-202 (2004).
31. Rudd, D. F., G. J. Powers, and J. J. Siirola, Process Synthesis, Prentice-Hall, Englewood Cliffs, NJ (1973).
32. Seider, W., "The Quantitative-Qualitative Dichotomy in Process Engineering," CAST Communications, 16(1), (1993).
33. Stephanopoulos, G., J. Johnston, T. Kriticos, R. Lakshmanan, M. Mavrovouniotis, C. Siletti, "DESIGN-KIT: An Object-Oriented Environment for Process Engineering," Comp Chem Eng., 11(6) (1987).
34. Stephanopoulos, G., G. Henning, and H. Leone, "MODELLA. A Modeling Language for Process Engineering-I. The Formal Framework," Comp. Chem. Eng., 14(8), 813-846, 1990.
35. Stephanopoulos, G., "Knowledge, Computers, and Chemical Engineering: A Critical Synthesis," CAST Communications, 17(1) (1994).
36. Sundaram, A., P. Ghosh, J. M. Caruthers, and V. Venkatasubramanian, "Design of Fuel Additives Using Neural Networks and Evolutionary Algorithms," AIChE J., 47(6), 1387-1406, 2001.
37. Ungar, L., and V. Venkatasubramanian, Advanced Knowledge Representation, CACHE Monographs Series, CACHE, Austin, Texas (1988).
38. Venkatasubramanian, V., R. Rengaswamy, K. Yin, and S. N. Kavuri, "A Review of Process Fault Detection and Diagnosis - Part I: Quantitative Model-Based Methods," Comp. Chem. Eng., 27(3), 293-311 (2003).
39. Venkatasubramanian, V., C. Zhao, G. Joglekar, A. Jain, L. Hailemariam, P. Sureshbabu, P. Akkisetti, K. Morris, and G. V. Reklaitis, "Ontological Informatics Infrastructure for Chemical Product Design and Process Development," Comp. Chem. Eng. 30(10-12), 1482-1496 (2006).