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Network generation and analysis of complex biomass conversion systems

Date of Publication: 
May 2011
Associated Research Groups: 
Publication Files: 
Abstract: 
A modular computational tool for automated generation and rule-based post-processing of reaction systems in biomass conversion is presented. Cheminformatics and graph theory algorithms are used to generate chemical transformations pertaining to heterogeneous and homogeneous chemistries in the automated rule-based network generator. A domain-specific language provides a user-friendly English-like chemistry specification interface to the network generator. A rule-based pathway analysis module enables the user to extract and query pathways from the reaction network. A demonstration of the features of this tool is presented using Fructose to 5- Hydroxymethylfurfural as a case study.
Venue: 
21st European Symposium on Computer Aided Process Engineering (ESCAPE 21)
bibtex: 
@inproceedings{rangarajan11escape, author = "Rangarajan, Srinivas and Kaminski, Ted and Van Wyk, Eric and Bhan, Aditya and Daoutidis, Prodromos", title = "Network generation and analysis of complex biomass conversion systems", booktitle = "Proceedings of 21st European Symposium on Computer Aided Process Engineering (ESCAPE 21)", month = "May", year = 2011, publisher = "Elsevier" }