1. Carl Lagoze, Cornell University Prasenjit Mitra, William Brouwer (Penn State University) Mark Borkum (University of Southampton)

2.  Machine-actionable Substrate  Integration of Datasets  Exposure of Process

7. Hubble optical observation Baltimore, MD Basic object information Strasbourg, France text 2006 Astrophysics paper X-MM-Newton X-ray observation Vilspa, Spain Chandra X-ray observation Cambridge, MA

8. Identity? Description?

9. Identity Description M M Mashup Reputation Relationships Conversation Groups Sharing Collaboration Actions Presence

10. Triples describes aggregation Resource Map

11. http://www.openarchives.org/ore/

12. At-source capture of experiment data and research process (Electronic Lab Notebook) Compound object authoring Retrospective harvesting of chemistry data Representation/Reuse through common ORE data model and ontology Cloud-based triple store Chemical structure search

14. Relationships: Navigate and link referenced chemistry Available soon: http://research.microsoft.com/chem4word/ Data: Semantics stored in Chemistry Markup Language Intent: Recognizes chemical dictionary and ontology terms Author/edit 1D and 2D chemistry. Change chemical layout styles. Intelligence: Verifies validity of authored chemistry

15. Triple store data

17. PSU NMR Spectra and Structural Data Experiment data Bibliographic metadata Citations Figures Tables Chunks Reactions Molecular Compounds Cambridge Indiana Computational Chemistry (Gaussian) triplestore Southampton

19. (Nico Adams – Cambridge)

20. 20

23. molecules Data (capture) Semantic Graph (storage) Mash-up (reuse) text observations measurements documents data molecules data scientists datument lab notebook experiment

25. success 1991 Ginsparg @ LANL high-energy physics, step-wise expansion societies hands- off, cooperative modified 1999 Director of NIH all of biomedicine societies take control failure 2000 Commercial publisher all of chemistry societies adverse PhysicsBiomedicine Chemistry arXiv eBiomed / PubMedCentral CPS

27.  Commercial value of chemical information (pharmaceuticals)  Nature of Chemistry research culture  pre-dominance of synthesis (creation) overshadows discovery mode typical of physics or biology  autonomy, successful research with limited reliance on others  Monopoly of scholarly societies qua publishers  ACS (CAS)  RSC

28.  Continue work on technical innovations and infrastructure  Demonstrate through value-add applications  Understand socio-technical barriers  International workshop/study  Chemistry as “canary in coal mine”  Integrate with larger infrastructure effort  Data Conservancy