This presentation was given by Jeremy Frey of the University of Southampton during a joint NISO-ICSTI webinar on Text and Data Mining held on June 30, 2016

1. From the Chemistry of Data
to the Data of Chemistry
Text and Data Mining
ICSTI Webinar
Jeremy G. Frey
University of Southampton
29/06/2016 Jeremy Frey 1

2. A Chemist’s Digital Aura
http://mosaically.com/PhotoMosaic/3289771f-0bf3-49bf-bc8a-1810167096ff29/06/2016 Jeremy Frey 2

3. cc: Juan Lauriente - https://www.flickr.com/photos/40243163@N08
The Scientific Data
Lifecycle
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4. Scientific Data Value Chain
• Does the Web currently/have the potential to disrupt or support the
data value chain?
http://www.dreamingnewmexico.org/food/ff-local-foodshed
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5. 29/06/2016 Jeremy Frey 5

6. Data
cc: justgrimes - https://www.flickr.com/photos/44718928@N00
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7. Mining for the
Data Wave
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8. Dissemination
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Intermediation

9. Cut & Paste
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10. Text & Tables
Pdf HTML
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11. Pay Wall
cc: GioSaccone - https://www.flickr.com/photos/78542744@N08
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12. Dissemination & The Web
Disintermediation
Re-intermediation
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Intermediation
Disintermediation

13. Ambiguity
cc: Yogesh Mhatre - https://www.flickr.com/photos/37161567@N04
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14. Data • Context
Removal
TEXT •Semantic
Enrichment
Annotated
Text
•Aggregate
Data in
Database
• Research
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15. Dissemination, Search and Re-Use
Intermediation
Disintermediation
Re-intermediation
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Intermediation
Disintermediation
Re-intermediation

16. Ontologycc: Rich Anderson - https://www.flickr.com/photos/99105016@N00
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17. Provenance
cc: My Aching Head - https://www.flickr.com/photos/29981276@N05
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18. SEARCH
• NLP – better and better – so why bother about metadata
• Google
• Google Scholar
• Semantic Search
• (other search engines are available…)
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19. Chemistry is often about Images
2D 3D
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20. Finding unknown things!
Unknown -
Knowns
Unknown -
Unknowns
Unknown Known - Knowns Known - Unknowns
Known Known Unknown
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21. http://www.icsu.org/scien
ce-international/accord
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OPEN DATA

22. QSAR
• Drug and materials discovery
• Needs large amounts of data (good and bad data)
• Need for provenance
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23. statisticalcc: Arian Zwegers - https://www.flickr.com/photos/67769030@N07
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24. http://cdn.business2community.com/wp-content/uploads/2015/04/statistical_distribution.png.png
QSAR
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25. Standards – as much time converting as
extracting….
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26. Crystallography
• Molecular structures deposited in
digital form in CSD prior to publication
• Protein structures similarly in the pdb
• eCrystals Project capture of process as
well as data (& automated)
• Link between the paper and the data
established
• Few other areas have achieved this
level of integration
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27. Big Data
cc: metaroll - https://www.flickr.com/photos/23634892@N07
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28. Vision
cc: haglundc - https://www.flickr.co m/ph otos/8 6676 407@N0 0
Open Science
“The way we work…”
E-Science
“How we work..
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29. Scientific Publication – A Liminal Period?
• Transition from ‘paper’ to ‘digital’
• Open Dissemination
• Open Peer Review
• Transparency & Impact
Liminal phase of a rite of passage: Albert
Anker's Die Ziviltrauung, "the Civil Marriage,"
1887
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30. 29/06/2016 Jeremy Frey
http://997waystobeagreatspeaker.com/2010/1
2/how-to-tell-a-story/
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31. Micro-Text-Mining
• Digital Research Notebooks
• Text Mine at Source
• Publication@Source
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32. From Lab to Paper to Garbage Can
New York Times
From Farm to Fridge to Garbage Can
Tara Parker-Pope 2010
http://well.blogs.nytimes.com/2010/11/01/from-farm-to-fridge-to-garbage-can/
How much food does your family waste?
data research group
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33. Producers & Consumers of Data
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34. Trust me Mort - no electronic communications
superhighway, no matter how vast and sophisticated,
will ever replace the art of the schmooze
Thank you for listening
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