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An ontology-based reasoning framework for reaction mechanisms simulation

Many chemistry students have difficulty in understanding an organic chemistry subject called reaction mechanisms. Mastering the subject would require the application of chemical intuition and chemical commonsense adequately. This work discusses a novel framework using Qualitative Reasoning (QR) to p...

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Main Authors:	Alicia Tang, Y., Zain, S., Abdul Rahman, N., Abdullah, R.
Format:	Article
Language:	English
Published:	2007
Subjects:	T Technology (General)
Online Access:	http://eprints.um.edu.my/5128/1/An_Ontology-Based_Reasoning_Framework_for_Reaction_Mechanisms_Simulation.pdf http://eprints.um.edu.my/5128/ http://link.springer.com/chapter/10.1007%2F978-3-540-76719-0_6?LI=true
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id	my.um.eprints.5128
record_format	eprints
spelling	my.um.eprints.51282013-03-18T03:41:44Z http://eprints.um.edu.my/5128/ An ontology-based reasoning framework for reaction mechanisms simulation Alicia Tang, Y. Zain, S. Abdul Rahman, N. Abdullah, R. T Technology (General) Many chemistry students have difficulty in understanding an organic chemistry subject called reaction mechanisms. Mastering the subject would require the application of chemical intuition and chemical commonsense adequately. This work discusses a novel framework using Qualitative Reasoning (QR) to provide means for learning reaction mechanisms through simulation. The framework consists of a number of functional components. These include substrate recognizer, qualitative model constructor, prediction engine, molecule update routine, explanation generator, and a knowledge base containing essential chemical facts and chemical theories. Chemical processes are represented as qualitative models using Qualitative Process Theory (QPT) ontology. The construction of these models is automated based on a set of QR algorithms. We have tested the framework on the S N 1 and the S N 2 reaction mechanisms. Representative cases of reaction simulation and causal explanation are also included to demonstrate how these models can serve as a cognitive tool fostering the acquisition of conceptual understanding via qualitative simulation. 2007 Article PeerReviewed application/pdf en http://eprints.um.edu.my/5128/1/An_Ontology-Based_Reasoning_Framework_for_Reaction_Mechanisms_Simulation.pdf Alicia Tang, Y. and Zain, S. and Abdul Rahman, N. and Abdullah, R. (2007) An ontology-based reasoning framework for reaction mechanisms simulation. Knowledge Science, Engineering and Management. pp. 18-29. http://link.springer.com/chapter/10.1007%2F978-3-540-76719-0_6?LI=true
institution	Universiti Malaya
building	UM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaya
content_source	UM Research Repository
url_provider	http://eprints.um.edu.my/
language	English
topic	T Technology (General)
spellingShingle	T Technology (General) Alicia Tang, Y. Zain, S. Abdul Rahman, N. Abdullah, R. An ontology-based reasoning framework for reaction mechanisms simulation
description	Many chemistry students have difficulty in understanding an organic chemistry subject called reaction mechanisms. Mastering the subject would require the application of chemical intuition and chemical commonsense adequately. This work discusses a novel framework using Qualitative Reasoning (QR) to provide means for learning reaction mechanisms through simulation. The framework consists of a number of functional components. These include substrate recognizer, qualitative model constructor, prediction engine, molecule update routine, explanation generator, and a knowledge base containing essential chemical facts and chemical theories. Chemical processes are represented as qualitative models using Qualitative Process Theory (QPT) ontology. The construction of these models is automated based on a set of QR algorithms. We have tested the framework on the S N 1 and the S N 2 reaction mechanisms. Representative cases of reaction simulation and causal explanation are also included to demonstrate how these models can serve as a cognitive tool fostering the acquisition of conceptual understanding via qualitative simulation.
format	Article
author	Alicia Tang, Y. Zain, S. Abdul Rahman, N. Abdullah, R.
author_facet	Alicia Tang, Y. Zain, S. Abdul Rahman, N. Abdullah, R.
author_sort	Alicia Tang, Y.
title	An ontology-based reasoning framework for reaction mechanisms simulation
title_short	An ontology-based reasoning framework for reaction mechanisms simulation
title_full	An ontology-based reasoning framework for reaction mechanisms simulation
title_fullStr	An ontology-based reasoning framework for reaction mechanisms simulation
title_full_unstemmed	An ontology-based reasoning framework for reaction mechanisms simulation
title_sort	ontology-based reasoning framework for reaction mechanisms simulation
publishDate	2007
url	http://eprints.um.edu.my/5128/1/An_Ontology-Based_Reasoning_Framework_for_Reaction_Mechanisms_Simulation.pdf http://eprints.um.edu.my/5128/ http://link.springer.com/chapter/10.1007%2F978-3-540-76719-0_6?LI=true
_version_	1643687493045846016
score	13.211869

An ontology-based reasoning framework for reaction mechanisms simulation

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