An experiment on knowledge discovery in chemical databases
Identifieur interne :
000424 ( PascalFrancis/Curation );
précédent :
000423;
suivant :
000425
An experiment on knowledge discovery in chemical databases
Auteurs : Sandra Berasaluce [
France] ;
Claude Laurenco [
France] ;
Amedeo Napoli [
France] ;
Gilles Niel [
France]
Source :
-
Lecture notes in computer science [ 0302-9743 ] ; 2004.
RBID : Pascal:04-0538694
Descripteurs français
- Pascal (Inist)
- Analyse donnée,
Découverte connaissance,
Fouille donnée,
Extraction information,
Réaction chimique,
Synthèse organique,
Processus ponctuel,
Abstraction,
Association statistique,
Résolution problème,
Base donnée chimique,
Règle association.
English descriptors
- KwdEn :
- Abstraction,
Association rule,
Chemical databasis,
Chemical reaction,
Data analysis,
Data mining,
Information extraction,
Knowledge discovery,
Organic synthesis,
Point process,
Problem solving,
Statistical association.
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.
| pA |
| A01 | 01 | 1 | | @0 0302-9743 |
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| A05 | | | | @2 3202 |
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| A08 | 01 | 1 | ENG | @1 An experiment on knowledge discovery in chemical databases |
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| A09 | 01 | 1 | ENG | @1 Knowledge discovery in databases : PKDD 2004 : Pisa, 20-24 September 2004 |
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| A11 | 01 | 1 | | @1 BERASALUCE (Sandra) |
|---|
| A11 | 02 | 1 | | @1 LAURENCO (Claude) |
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| A11 | 03 | 1 | | @1 NAPOLI (Amedeo) |
|---|
| A11 | 04 | 1 | | @1 NIEL (Gilles) |
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| A12 | 01 | 1 | | @1 BOULICAUT (Jean-François) @9 ed. |
|---|
| A12 | 02 | 1 | | @1 ESPOSITO (Floriana) @9 ed. |
|---|
| A12 | 03 | 1 | | @1 GIANNOTTI (Fosca) @9 ed. |
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| A12 | 04 | 1 | | @1 PEDRESCHI (Dino) @9 ed. |
|---|
| A14 | 01 | | | @1 LSIC - ENSCM, 8, rue de l'Ecole Normale @2 34296 Montpellier @3 FRA @Z 1 aut. @Z 2 aut. @Z 4 aut. |
|---|
| A14 | 02 | | | @1 LIRMM, 161, rue Ada @2 34392 Montpellier @3 FRA @Z 1 aut. @Z 2 aut. |
|---|
| A14 | 03 | | | @1 LORIA, BP 239 @2 54506 Vandoeuvre-lès-Nancy @3 FRA @Z 1 aut. @Z 3 aut. |
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| A20 | | | | @1 39-51 |
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| A23 | 01 | | | @0 ENG |
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| A26 | 01 | | | @0 3-540-23108-0 |
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| A43 | 01 | | | @1 INIST @2 16343 @5 354000124352030050 |
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| A44 | | | | @0 0000 @1 © 2004 INIST-CNRS. All rights reserved. |
|---|
| A45 | | | | @0 19 ref. |
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| A47 | 01 | 1 | | @0 04-0538694 |
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| A60 | | | | @1 P @2 C |
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| A61 | | | | @0 A |
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| A64 | 01 | 1 | | @0 Lecture notes in computer science |
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| A66 | 01 | | | @0 DEU |
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| C01 | 01 | | ENG | @0 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. |
|---|
| C02 | 01 | X | | @0 001D02B07B |
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| C03 | 01 | X | FRE | @0 Analyse donnée @5 01 |
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| C03 | 01 | X | ENG | @0 Data analysis @5 01 |
|---|
| C03 | 01 | X | SPA | @0 Análisis datos @5 01 |
|---|
| C03 | 02 | X | FRE | @0 Découverte connaissance @5 06 |
|---|
| C03 | 02 | X | ENG | @0 Knowledge discovery @5 06 |
|---|
| C03 | 02 | X | SPA | @0 Descubrimiento conocimiento @5 06 |
|---|
| C03 | 03 | X | FRE | @0 Fouille donnée @5 07 |
|---|
| C03 | 03 | X | ENG | @0 Data mining @5 07 |
|---|
| C03 | 03 | X | SPA | @0 Busca dato @5 07 |
|---|
| C03 | 04 | X | FRE | @0 Extraction information @5 08 |
|---|
| C03 | 04 | X | ENG | @0 Information extraction @5 08 |
|---|
| C03 | 04 | X | SPA | @0 Extracción información @5 08 |
|---|
| C03 | 05 | X | FRE | @0 Réaction chimique @5 18 |
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| C03 | 05 | X | ENG | @0 Chemical reaction @5 18 |
|---|
| C03 | 05 | X | SPA | @0 Reacción química @5 18 |
|---|
| C03 | 06 | X | FRE | @0 Synthèse organique @5 19 |
|---|
| C03 | 06 | X | ENG | @0 Organic synthesis @5 19 |
|---|
| C03 | 06 | X | SPA | @0 Síntesis orgánica @5 19 |
|---|
| C03 | 07 | X | FRE | @0 Processus ponctuel @5 20 |
|---|
| C03 | 07 | X | ENG | @0 Point process @5 20 |
|---|
| C03 | 07 | X | SPA | @0 Proceso puntual @5 20 |
|---|
| C03 | 08 | X | FRE | @0 Abstraction @5 21 |
|---|
| C03 | 08 | X | ENG | @0 Abstraction @5 21 |
|---|
| C03 | 08 | X | SPA | @0 Abstracción @5 21 |
|---|
| C03 | 09 | X | FRE | @0 Association statistique @5 22 |
|---|
| C03 | 09 | X | ENG | @0 Statistical association @5 22 |
|---|
| C03 | 09 | X | SPA | @0 Asociación estadística @5 22 |
|---|
| C03 | 10 | X | FRE | @0 Résolution problème @5 23 |
|---|
| C03 | 10 | X | ENG | @0 Problem solving @5 23 |
|---|
| C03 | 10 | X | SPA | @0 Resolución problema @5 23 |
|---|
| C03 | 11 | X | FRE | @0 Base donnée chimique @4 CD @5 96 |
|---|
| C03 | 11 | X | ENG | @0 Chemical databasis @4 CD @5 96 |
|---|
| C03 | 11 | X | SPA | @0 Base dato quimíca @4 CD @5 96 |
|---|
| C03 | 12 | X | FRE | @0 Règle association @4 CD @5 97 |
|---|
| C03 | 12 | X | ENG | @0 Association rule @4 CD @5 97 |
|---|
| C03 | 12 | X | SPA | @0 Regla asociación @4 CD @5 97 |
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| N21 | | | | @1 306 |
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| N44 | 01 | | | @1 OTO |
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| N82 | | | | @1 OTO |
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|
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| pR |
| A30 | 01 | 1 | ENG | @1 European conference on principles and practice of knowledge discovery in databases @2 8 @3 Pisa ITA @4 2004-09-20 |
|---|
|
|---|
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Le document en format XML
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</seriesStmt><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Abstraction</term>
<term>Association rule</term>
<term>Chemical databasis</term>
<term>Chemical reaction</term>
<term>Data analysis</term>
<term>Data mining</term>
<term>Information extraction</term>
<term>Knowledge discovery</term>
<term>Organic synthesis</term>
<term>Point process</term>
<term>Problem solving</term>
<term>Statistical association</term>
</keywords><keywords scheme="Pascal" xml:lang="fr"><term>Analyse donnée</term>
<term>Découverte connaissance</term>
<term>Fouille donnée</term>
<term>Extraction information</term>
<term>Réaction chimique</term>
<term>Synthèse organique</term>
<term>Processus ponctuel</term>
<term>Abstraction</term>
<term>Association statistique</term>
<term>Résolution problème</term>
<term>Base donnée chimique</term>
<term>Règle association</term>
</keywords><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>
</front><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0302-9743</s0>
</fA01><fA05><s2>3202</s2>
</fA05><fA08 i1="01" i2="1" l="ENG"><s1>An experiment on knowledge discovery in chemical databases</s1>
</fA08><fA09 i1="01" i2="1" l="ENG"><s1>Knowledge discovery in databases : PKDD 2004 : Pisa, 20-24 September 2004</s1>
</fA09><fA11 i1="01" i2="1"><s1>BERASALUCE (Sandra)</s1>
</fA11><fA11 i1="02" i2="1"><s1>LAURENCO (Claude)</s1>
</fA11><fA11 i1="03" i2="1"><s1>NAPOLI (Amedeo)</s1>
</fA11><fA11 i1="04" i2="1"><s1>NIEL (Gilles)</s1>
</fA11><fA12 i1="01" i2="1"><s1>BOULICAUT (Jean-François)</s1>
<s9>ed.</s9>
</fA12><fA12 i1="02" i2="1"><s1>ESPOSITO (Floriana)</s1>
<s9>ed.</s9>
</fA12><fA12 i1="03" i2="1"><s1>GIANNOTTI (Fosca)</s1>
<s9>ed.</s9>
</fA12><fA12 i1="04" i2="1"><s1>PEDRESCHI (Dino)</s1>
<s9>ed.</s9>
</fA12><fA14 i1="01"><s1>LSIC - ENSCM, 8, rue de l'Ecole Normale</s1>
<s2>34296 Montpellier</s2>
<s3>FRA</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
<sZ>4 aut.</sZ>
</fA14><fA14 i1="02"><s1>LIRMM, 161, rue Ada</s1>
<s2>34392 Montpellier</s2>
<s3>FRA</s3>
<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
</fA14><fA14 i1="03"><s1>LORIA, BP 239</s1>
<s2>54506 Vandoeuvre-lès-Nancy</s2>
<s3>FRA</s3>
<sZ>1 aut.</sZ>
<sZ>3 aut.</sZ>
</fA14><fA20><s1>39-51</s1>
</fA20><fA21><s1>2004</s1>
</fA21><fA23 i1="01"><s0>ENG</s0>
</fA23><fA26 i1="01"><s0>3-540-23108-0</s0>
</fA26><fA43 i1="01"><s1>INIST</s1>
<s2>16343</s2>
<s5>354000124352030050</s5>
</fA43><fA44><s0>0000</s0>
<s1>© 2004 INIST-CNRS. All rights reserved.</s1>
</fA44><fA45><s0>19 ref.</s0>
</fA45><fA47 i1="01" i2="1"><s0>04-0538694</s0>
</fA47><fA60><s1>P</s1>
<s2>C</s2>
</fA60><fA64 i1="01" i2="1"><s0>Lecture notes in computer science</s0>
</fA64><fA66 i1="01"><s0>DEU</s0>
</fA66><fC01 i1="01" l="ENG"><s0>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.</s0>
</fC01><fC02 i1="01" i2="X"><s0>001D02B07B</s0>
</fC02><fC03 i1="01" i2="X" l="FRE"><s0>Analyse donnée</s0>
<s5>01</s5>
</fC03><fC03 i1="01" i2="X" l="ENG"><s0>Data analysis</s0>
<s5>01</s5>
</fC03><fC03 i1="01" i2="X" l="SPA"><s0>Análisis datos</s0>
<s5>01</s5>
</fC03><fC03 i1="02" i2="X" l="FRE"><s0>Découverte connaissance</s0>
<s5>06</s5>
</fC03><fC03 i1="02" i2="X" l="ENG"><s0>Knowledge discovery</s0>
<s5>06</s5>
</fC03><fC03 i1="02" i2="X" l="SPA"><s0>Descubrimiento conocimiento</s0>
<s5>06</s5>
</fC03><fC03 i1="03" i2="X" l="FRE"><s0>Fouille donnée</s0>
<s5>07</s5>
</fC03><fC03 i1="03" i2="X" l="ENG"><s0>Data mining</s0>
<s5>07</s5>
</fC03><fC03 i1="03" i2="X" l="SPA"><s0>Busca dato</s0>
<s5>07</s5>
</fC03><fC03 i1="04" i2="X" l="FRE"><s0>Extraction information</s0>
<s5>08</s5>
</fC03><fC03 i1="04" i2="X" l="ENG"><s0>Information extraction</s0>
<s5>08</s5>
</fC03><fC03 i1="04" i2="X" l="SPA"><s0>Extracción información</s0>
<s5>08</s5>
</fC03><fC03 i1="05" i2="X" l="FRE"><s0>Réaction chimique</s0>
<s5>18</s5>
</fC03><fC03 i1="05" i2="X" l="ENG"><s0>Chemical reaction</s0>
<s5>18</s5>
</fC03><fC03 i1="05" i2="X" l="SPA"><s0>Reacción química</s0>
<s5>18</s5>
</fC03><fC03 i1="06" i2="X" l="FRE"><s0>Synthèse organique</s0>
<s5>19</s5>
</fC03><fC03 i1="06" i2="X" l="ENG"><s0>Organic synthesis</s0>
<s5>19</s5>
</fC03><fC03 i1="06" i2="X" l="SPA"><s0>Síntesis orgánica</s0>
<s5>19</s5>
</fC03><fC03 i1="07" i2="X" l="FRE"><s0>Processus ponctuel</s0>
<s5>20</s5>
</fC03><fC03 i1="07" i2="X" l="ENG"><s0>Point process</s0>
<s5>20</s5>
</fC03><fC03 i1="07" i2="X" l="SPA"><s0>Proceso puntual</s0>
<s5>20</s5>
</fC03><fC03 i1="08" i2="X" l="FRE"><s0>Abstraction</s0>
<s5>21</s5>
</fC03><fC03 i1="08" i2="X" l="ENG"><s0>Abstraction</s0>
<s5>21</s5>
</fC03><fC03 i1="08" i2="X" l="SPA"><s0>Abstracción</s0>
<s5>21</s5>
</fC03><fC03 i1="09" i2="X" l="FRE"><s0>Association statistique</s0>
<s5>22</s5>
</fC03><fC03 i1="09" i2="X" l="ENG"><s0>Statistical association</s0>
<s5>22</s5>
</fC03><fC03 i1="09" i2="X" l="SPA"><s0>Asociación estadística</s0>
<s5>22</s5>
</fC03><fC03 i1="10" i2="X" l="FRE"><s0>Résolution problème</s0>
<s5>23</s5>
</fC03><fC03 i1="10" i2="X" l="ENG"><s0>Problem solving</s0>
<s5>23</s5>
</fC03><fC03 i1="10" i2="X" l="SPA"><s0>Resolución problema</s0>
<s5>23</s5>
</fC03><fC03 i1="11" i2="X" l="FRE"><s0>Base donnée chimique</s0>
<s4>CD</s4>
<s5>96</s5>
</fC03><fC03 i1="11" i2="X" l="ENG"><s0>Chemical databasis</s0>
<s4>CD</s4>
<s5>96</s5>
</fC03><fC03 i1="11" i2="X" l="SPA"><s0>Base dato quimíca</s0>
<s4>CD</s4>
<s5>96</s5>
</fC03><fC03 i1="12" i2="X" l="FRE"><s0>Règle association</s0>
<s4>CD</s4>
<s5>97</s5>
</fC03><fC03 i1="12" i2="X" l="ENG"><s0>Association rule</s0>
<s4>CD</s4>
<s5>97</s5>
</fC03><fC03 i1="12" i2="X" l="SPA"><s0>Regla asociación</s0>
<s4>CD</s4>
<s5>97</s5>
</fC03><fN21><s1>306</s1>
</fN21><fN44 i1="01"><s1>OTO</s1>
</fN44><fN82><s1>OTO</s1>
</fN82><pR><fA30 i1="01" i2="1" l="ENG"><s1>European conference on principles and practice of knowledge discovery in databases</s1>
<s2>8</s2>
<s3>Pisa ITA</s3>
<s4>2004-09-20</s4>
</fA30>
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