InforLorV4, Main, Exploration, bibRecord, 006616

An Experiment on Knowledge Discovery in Chemical Databases

Identifieur interne : 006616 ( Main/Exploration ); précédent : 006615; suivant : 006617

An Experiment on Knowledge Discovery in Chemical Databases

Auteurs : Sandra Berasaluce ; Claude Laurenço ; Amedeo Napoli [France] ; Gilles Niel

Source :

RBID : Hal:inria-00100272

Descripteurs français

mix :
- data mining, exploitation des données, knowledge discovery.

English descriptors

mix :
- association rule, découverte de la connaissance, frequent level-wise itemset search, knowledge-based system, règle d'association, système basé sur la connaissance.

Abstract

In this paper, we present an experiment on knowledge discovery in chemical reaction databases. Chemical reactions are the main elements on which relies synthesis in organic chemistry, and this is why chemical reactions databases are of first importance. From a problem-solving process point of view, synthesis in organic chemistry must be considered at several levels of abstraction: mainly a strategic level where general synthesis methods are involved, and a tactic level where actual chemical reactions are applied. The research work presented in this paper is aimed at discovering general synthesis methods from chemical reaction databases in order to design generic and reusable synthesis plans. The knowledge discovery process relies on frequent levelwise itemset search and association rule extraction, but also on chemical knowledge involved within every step of the knowledge discovery process. Moreover, the overall process is supervised by an expert of the domain. The principles of this original experiment on mining chemical reaction databases and its results are detailed and discussed.

Url:

https://hal.inria.fr/inria-00100272

Affiliations:

Links toward previous steps (curation, corpus...)

to stream Hal, to step Corpus: 000C95
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to stream Hal, to step Checkpoint: 004A61
to stream Main, to step Merge: 006950
to stream Main, to step Curation: 006616

Le document en format XML

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<front><div type="abstract" xml:lang="en">In this paper, we present an experiment on knowledge discovery in chemical reaction databases. Chemical reactions are the main elements on which relies synthesis in organic chemistry, and this is why chemical reactions databases are of first importance. From a problem-solving process point of view, synthesis in organic chemistry must be considered at several levels of abstraction: mainly a strategic level where general synthesis methods are involved, and a tactic level where actual chemical reactions are applied. The research work presented in this paper is aimed at discovering general synthesis methods from chemical reaction databases in order to design generic and reusable synthesis plans. The knowledge discovery process relies on frequent levelwise itemset search and association rule extraction, but also on chemical knowledge involved within every step of the knowledge discovery process. Moreover, the overall process is supervised by an expert of the domain. The principles of this original experiment on mining chemical reaction databases and its results are detailed and discussed.</div>
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An Experiment on Knowledge Discovery in Chemical Databases

An Experiment on Knowledge Discovery in Chemical Databases

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri