A domain-specific compiler theory based framework for automated reaction network generation

Computers and Chemical Engineering

Volumn 32, Issue 10, 2008, Pages 2455-2470

  Hsu, Shuo Huan ^a   Krishnamurthy, Balachandra ^a   Rao, Prathima ^b   Zhao, Chunhua ^a   Jagannathan, Suresh ^b   Venkatasubramanian, Venkat ^a  

^a PURDUE UNIVERSITY   (United States)

^b Purdue University   (United States)

Author keywords

Abstract Syntax Tree; Automatic network generation; Catalysis; Chemistry rules; Compiler; Reaction networks

Indexed keywords

CATALYSIS; CHEMICAL REACTIONS; CHEMISTRY; CURVE FITTING; KNOWLEDGE BASED SYSTEMS; MOLECULES; PROGRAM COMPILERS; REACTION KINETICS; TREES (MATHEMATICS);

ABSTRACT SYNTAX TREE (AST); CATALYTIC SYSTEMS; CHEMICAL REACTION NETWORKS; COMPILER THEORY; DESCRIPTION LANGUAGES; DOMAIN SPECIFIC; ELSEVIER (CO); ERROR PRONE; INTEGRATED FRAMEWORKS; INTERMEDIATE REPRESENTATIONS; KINETIC MODELLING; KNOWLEDGE BASE (KB); LABOR INTENSIVE; MOLECULAR INPUT LINE ENTRY SYSTEM; NETWORK GENERATION; REACTION MECHANISMS; REACTION NETWORKS;

ADDITION REACTIONS;

EID: 47849114533     PISSN: 00981354     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.compchemeng.2008.01.007     Document Type: Article

References (19)

1. Appel A.W., and Ginsburg M. Modern compiler implementation in C (1998), Cambridge University Press
2. Bhan A., Hsu S.-H., Blau G., Caruthers J.M., Venkatasubramanian V., and Delgass W.N. Microkinetic modeling of propane aromatization over HZSM-5. Journal of Catalysis 235 1 (2005) 35-51
3. Blau G.E., Lasinski M., Orcun S., Hsu S.-H., Caruthers J.M., Delgass W.N., et al. High fidelity mathematical model building with experimental data: A Bayesian approach. Computers and Chemical Engineering 32 4-5 (2008) 971-989
4. Broadbelt L.J., Stark S.M., and Klein M.T. Computer generated pyrolysis modeling: On-the-fly generation of species, reactions, and rates. Industrial and Engineering Chemistry Research 33 (1994) 790-799
5. De Witt M.J., Dooling D.J., and Broadbelt L.J. Computer generation of reaction mechanisms using quantitative rate information: Application to long-chain hydrocarbon pyrolysis. Industrial and Engineering Chemistry Research 39 (2000) 2228-2237
6. Dumestic J.A., Rudd D.F., Aparicio L.M., Rekoske J.E., and Trevino A.A. The microkinetics of heterogeneous catalysis (1993), American Chemical Society
7. Fontain E., and Reitsam K. The generation of reaction networks with RAIN, 1. The reaction generator. Journal of Chemical Information and Computer Science 31 (1991) 96-101
8. Gelernter H., Rose J.R., and Chen C. Building and refining a knowledge base for synthetic organic chemistry via the methodology of inductive and deductive machine learning. Journal of Chemical Information and Computer Science 30 (1990) 492-504
9. Hendrickson J.B. The SYNGEN approach to synthesis design. Analytica Chimica Acta 235 (1990) 103-113
10. Hsu S.-H., Krishnamurthy B.B., Rao P., Zhao C., Jagannathan S., and Venkatasubramanian V. A systematic approach for automated reaction network generation. 16th European symposium on computer aided process engineering and 9th international symposium on Process Systems Engineering (PSE'2006/ESCAPE-16). Garmisch-Partenkirchen, Germany (2006) 973-978
11. Katare S., Caruthers J.M., Delgass W.N., and Venkatasubramanian V. An intelligent system for reaction kinetic modeling and catalyst design. Industrial and Engineering Chemistry Research 43 14 (2004) 3484-3512
12. Prickett S.E., and Mavrovouniotis M.L. Construction of complex reaction systems-I. Reaction description language. Computers and Chemical Engineering 21 11 (1997) 1219-1235
13. Roos-Kozel B.L., and Jorgensen W.L. Computer-assisted mechanistic evaluation of organic reactions. 2. Perception of rings, aromaticity, and tautomers. Journal of Chemical Information and Computer Science 21 (1981) 101-111
14. Ugi I., Bauer J., Bley K., Alf D., Dietz A., Fortain E., et al. Computer-assisted solution of chemical problems-The historical development and present state of the art of a new discipline of chemistry. Angewandte Chemie International Edition in English 32 (1993) 201-227
15. Ugi I., Bauer J., Blomvberger C., Brandt J., Dietz A., Fontain E., et al. Models, concepts, theories, and formal languages in chemistry and their use as a basis for computer assistance in chemistry. Journal of Chemical Information and Computer Science 34 (1994) 3-16
16. Ugi I., Fontain E., and Bauer J. Transparent formal methods for reducing the combinatorial abundance of conceivable solutions to a chemical problem: Computer-assisted elucidation of complex reaction mechanisms. Analytica Chimica Acta 235 (1990) 155-161
17. Valdes-Perez R.E. Algorithm to generate reaction pathways for computer-assisted elucidation. Journal of Computational Chemistry 13 9 (1992) 1079-1088
18. Weinenger D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. Journal of Chemical Information and Computer Science 28 (1988) 31-36
19. Weinenger D., Weinenger A., and Weinenger J.L. SMILES. 2. Algorithm for generation of unique SMILES notation. Journal of Chemical Information and Computer Science 29 (1989) 97-101