Your SlideShare is downloading. ×
0
Janna Hastings, EBI Cheminformatics and MetabolismChemical classification                                 for the Semantic...
Classification conveys the type for data      The Semantic Web makes data of all types           available, open and inter...
Why classify for the Semantic Web?                         RDF “triples”:                 ?subject ?relationship ?object  ...
4   21.08.2012
Chemicals, classes and information                 This is not a molecule5   21.08.2012
Molecules are small                   They are three-dimensional    Their structures can vary according to their environme...
There are many different ways to                        represent molecules    InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12...
?subject ?relationship ?object    Science aims to make discoveries of general rules         about the things that that dat...
RDF is a technology for data representation,OWL is a technology for classification         Hierarchical         organisati...
ChEBI                                               Chemical entity     Chemical substance                                ...
owl:subClassOf                                                                          rdf:type     Your data, your favou...
12   21.08.2012
13   21.08.2012
Thanks     Christoph Steinbeck     Marcus Ennis, Gareth Owen, Steve Turner, Adriano Dekker,     Venkatesh Muthukrishnan, C...
Upcoming SlideShare
Loading in...5
×

Chemical classification for the Semantic Web

640

Published on

Classification conveys the type for data that is published in the Semantic Web. Classification using OWL ontoloiges dramatically enhances the potential of the chemical Semantic Web. ChEBI provides a classification that can be used across multiple data resources.

Published in: Technology, Education
0 Comments
0 Likes
Statistics
Notes
  • Be the first to comment

  • Be the first to like this

No Downloads
Views
Total Views
640
On Slideshare
0
From Embeds
0
Number of Embeds
1
Actions
Shares
0
Downloads
11
Comments
0
Likes
0
Embeds 0
No embeds

No notes for slide

Transcript of "Chemical classification for the Semantic Web"

  1. 1. Janna Hastings, EBI Cheminformatics and MetabolismChemical classification for the Semantic WebACS Skolnik Symposium, Philadelphia,21 August 2012 EBI is an Outstation of the European Molecular Biology Laboratory.
  2. 2. Classification conveys the type for data The Semantic Web makes data of all types available, open and interlinked Classification using OWL ontologies dramatically enhances the potential of the chemical Semantic Web2 21.08.2012
  3. 3. Why classify for the Semantic Web? RDF “triples”: ?subject ?relationship ?object rdf:type3 21.08.2012
  4. 4. 4 21.08.2012
  5. 5. Chemicals, classes and information This is not a molecule5 21.08.2012
  6. 6. Molecules are small They are three-dimensional Their structures can vary according to their environment We say they have the same type when they share important properties All caffeine molecules have type caffeine6 21.08.2012
  7. 7. There are many different ways to represent molecules InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 SMILES=Cn1cnc2n(C)c(=O)n(C)c(=O)c12 Name=caffeine Name=1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione Identifier=KEGG COMPOUND:C07481 None of these are (themselves) molecules They describe and approximate7 21.08.2012
  8. 8. ?subject ?relationship ?object Science aims to make discoveries of general rules about the things that that data are about Classification puts the scientific knowledge into the data8 21.08.2012
  9. 9. RDF is a technology for data representation,OWL is a technology for classification Hierarchical organisation Synonyms root Cross-references leaves Can be re-used across Logical data sources definitions The Web Ontology Language (OWL)9 21.08.2012 Hastings et al. Journal of Cheminformatics 2012 4:8 doi:10.1186/1758-2946-4-8
  10. 10. ChEBI Chemical entity Chemical substance Molecular entity inorganic molecular entity Group hydroxy group organic molecular entity aldehydesodium chloride carboxylic acid organophosphorous compound pyridoxal acetylsalicylic acid (vitamin B6) (aspirin) chlorfenvinfos10 21.08.2012 Hastings et al. Journal of Cheminformatics 2012 4:8 doi:10.1186/1758-2946-4-8
  11. 11. owl:subClassOf rdf:type Your data, your favourite identifier InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 SMILES=Cn1cnc2n(C)c(=O)n(C)c(=O)c12 Name=caffeine Name=1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione Identifier=KEGG COMPOUND:C07481 … …11 21.08.2012
  12. 12. 12 21.08.2012
  13. 13. 13 21.08.2012
  14. 14. Thanks Christoph Steinbeck Marcus Ennis, Gareth Owen, Steve Turner, Adriano Dekker, Venkatesh Muthukrishnan, ChEBI users Leonid Chepelev, Michel Dumontier, Colin Batchelor, Evan Bolton, Nico Adams, Egon Willighagen, Despoina Magka, Robert Stevens, Andrew Dalke Funding: BBSRC, EU Questions?14 21.08.2012
  1. A particular slide catching your eye?

    Clipping is a handy way to collect important slides you want to go back to later.

×