eBank CombeDay

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The Central Role of Data Capturing and Sharing
Chemistry Research Data Simon Coles School of
Chemistry, University of Southampton,
U.K. s.j.coles_at_soton.ac.uk
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Current Situation - Data Generation
Synthesis
Characterisation
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Current Situation Data Management
Data from experiments conducted as recently as
six months ago might be suddenly deemed
important, but those researchers may never find
those numbers or if they did might not know
what those numbers meant Lost in some research
assistants computer, the data are often
irretrievable or an undecipherable string of
digits To vet experiments, correct errors, or
find new breakthroughs, scientists desperately
need better ways to store and retrieve research
data Data from Big Science is easier to
handle, understand and archive. Small Science is
horribly heterogeneous and far more vast. In time
Small Science will generate 2-3 times more data
than Big Science. Lost in a Sea of Science
Data S.Carlson, The Chronicle of Higher
Education (23/06/2006)
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Current Situation Data and Publishing
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Separating Data from Interpretations
Intellect Interpretation (Journal article,
report, etc)
Underlying data (Institutional data repository)
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Smart Labs
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Laboratory IRs and Information Management
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The R4L Repository
Create new compound
Add experiment data and metadata
Deposit
Search / Browse
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Blogging Experiments

• A repository can
• Allow one to put, store and get digital objects
• Provide minimal search and browse functions
• NOT provide the presentation and discussion
  functions essential to a scientific study
• Social networking tools and approaches can
  provide a way

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Facilitating Research

• Facilitates geographically distributed
  collaborative research
• Useful approach for sharing failed experiments?

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Machines Blogging Experiments

• Automatic upload by scientific instrument

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Comments and Annotation

• A picture says a thousand words!
• Chemists like to sketch!
• Need for more advanced Blog tools / technology

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Current Situation - Data Deluge
1.5,000,000
30,000,000
450,000
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Laboratory Data Management and Archive
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The eCrystals Public Data Archive
http//ecrystals.chem.soton.ac.uk
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NCS Data Publication Policy

• Joint publication Timed release of data tied to
  conventional journal article
• Separate publication Independent release of data
  so that it can be cited e.g. from a journal
  article, grant report, poster
• Accidental or undesired results Immediate
  release after agreement with concerned parties
• Never to be formally published results Automatic
  release after three years
• Embargo feature default 3 years, but timescale
  can be defined by depositor
• Record can be made public at any time (following
  agreement from all concerned parties)
• Roles of all concerned parties defined
  (originator, etc)
• Data citation, DOI, Rights

http//www.ncs.chem.soton.ac.uk/pub_pol.htm
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Linking and aggregating

• Link data and associated publications
• Dataset annotated with metadata
• Semantic publishing on WWW and in journals

http//www.rsc.org/Publishing/Journals/ProjectPros
pect/index.asp
http//www.ukoln.ac.uk/projects/ebank-uk/pilot/
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eCrystals Global Federation Model
Data discovery, linking, citation
Presentation services / portals
Data creation capture in Smart lab
Data discovery, linking, citation
Aggregator services
Search, harvest
Search, harvest
Publication
Deposit
Validation
Subject Repository
Data analysis
Institutional data repositories
Search, harvest
Laboratory repository
Deposit
Deposit
Deposit , Validation
Curation Preservation
Institution Library Information Services
Deposit
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Changing Times!
Information Consumers
Information Providers
All I am saying is that now is the time to
develop the technology to deflect an asteroid