The Royal Society of Chemistry publishes many thousands of articles per year, the majority of these containing rich chemistry data that, in general, in limited in its value when isolated only to the HTML or PDF form of the articles commonly consumed by readers. RSC also has an archive of over 300,000 articles containing rich chemistry data especially in the form of chemicals, reactions, property data and analytical spectra. RSC is developing a platform integrating these various forms of chemistry data. The data will be aggregated both during the manuscript deposition process as well as the result of text-mining and extraction of data from across the RSC archive. This presentation will report on the development of the platform including our success in extracting compounds, reactions and spectral data from articles. We will also discuss our developing process for handling data at manuscript deposition and the integration and support of eLab Notebooks (ELNS) in terms of facilitating data deposition and sourcing data. Each of these processes is intended to ensure long-term access to research data with the intention of facilitating improved discovery.
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Royal society of chemistry activities to develop a data repository for chemistry specific data final
1. Royal Society of Chemistry activities
to develop a data repository for
chemistry-specific data
Aileen Day, Alexey Pshenichnov, Ken Karapetyan,
Colin Batchelor, Peter Corbett, Jon Steele, Valery
Tkachenko and Antony Williams,
ACS Dallas
March 2014
2. Data in a Scientific Publication
• This is not new, you known the story…
• So much data of value contained within a
publication and delivered in a PDF form
• PDF files, and especially unclear licensing,
don’t allow me at the data so I can rework,
reuse, repurpose, text mine etc.
• I specialize in XXXX. I want a database of
YYYY extracted from publications and made
available, for free, with capabilities I need,
and the publishers should just do it
5. And over the years, progress…
• There is much progress with open access, data
access, licensing, enhanced articles, open
data, free online tools, open source codes,
publishers waking up, scientists contributing
• We should be excited at what is available now,
what the future holds, what opportunities exist
in front of us
7. But it’s not easy…US
• Not everything we would like around data
handling is there for sure
• Many systems, tools, platforms are already
available but we don’t know about them or
even if we did contributing us “more work”
• “What’s in it for me?”, “It’s my data”, “It’s too
much work”, “What credit do I get?”
8. An Initial “Vague” Vision Set
• Manage “all” of the chemistry data associated
with chemical substances
• Data to be downloadable, reusable, interactive
• Build a platform that enables the scientist
• Data storage, validation, standardization and
curation
• Collaborative data sharing
• Provide data platform that can enable and
enhance publishing of scientific papers
9. Data Repository
• Registration of chemical compounds
• Deposition of chemical syntheses
• Addition of analytical data
• Integration to electronic notebooks
• Rewards and recognition for data sharing
• Document processing
• Hosting of data as private, embargoed or
public
11. I hate text mining data
• DERA: Developing pipelining tools for text-
mining so we will be able to process
documents for mark-up
• Compound extraction/markup
• Reaction extraction/conversion
• Convert “text spectra” to generate spectral
libraries… AGGHHHHH!
13. Data Preferences - total bias
• Views of a spectroscopist
• Give me the data – interactive, downloadable
spectrum is way more valuable to me
(processed spectrum and FID available)
• Spectral header in JCAMP standard is very
incomplete (and most spectral standards)
• I want ASSIGNED/ANNOTATED spectra if
possible – don’t “textify” a spectrum!
14. Solving the problem here..
• Binary file formats are problematic – think of
the variations in instrumentation and software
• Standards can be defined – are they correctly
implemented? CIF and its Checking, Spectral
standards - JCAMP versions, Structure
formats, etc…
• Metadata is crucial
15. …and what does it solve?
• “Fixing the data” – data can’t be faked as
easily
• Reprocessing of analytical data can be
done…weighting functions, baseline
correction, deconvolution etc.
• I can convert and store it locally
16. But solve it for many things
• I want molecules as structure formats not
images
• Please don’t make us hack tables of data
• Tell us how you generated your files –
software version, software libraries, etc.
17. Input data pipeline
Deposition Gateway
Staging
databases
Compounds
Reactions
Spectra
Materials
Articles / CSSP
Compounds
Module
Spectra
Module
Reactions
Module
Materials
Module
Textmining
Module
͙
Module
Web UI for unified depositions
DropBox, Google Drive,
SkyDrive, etc
LabTroveand other templated
data
Documents
API, FTP, etc
Raw data Validated data
Staging
databases
Alldatabases are
sliced by data
sources/data
collections and
havesimple
security model
where each data
slice/sourceis
private, public or
embargoed
27. Input data pipeline
Deposition Gateway
Staging
databases
Compounds
Reactions
Spectra
Materials
Articles / CSSP
Compounds
Module
Spectra
Module
Reactions
Module
Materials
Module
Textmining
Module
͙
Module
Web UI for unified depositions
DropBox, Google Drive,
SkyDrive, etc
LabTroveand other templated
data
Documents
API, FTP, etc
Raw data Validated data
Staging
databases
Alldatabases are
sliced by data
sources/data
collections and
havesimple
security model
where each data
slice/sourceis
private, public or
embargoed
40. Medicinal Chemist
Search
(against database of properties)
Source
(find vendor)
Analyse
(cluster, dock, screen)
Computational Chemist
Search or Develop algorithm
Store results
Run calculations
Synthesize
Measure activity
41. Addition of Analytical Data
• Spectral Container is in development using
componentized widgets for display
• NIST spectra converted into standardized
JCAMP format for deposition - 296,103
spectra deposited
• 10% of remaining NIST spectra need to be
curated as there are obvious structure issues
42. Electronic Notebook Data
• Development work integrating chemistry
into the Southampton Labtrove notebook
• Stoichiometry table development
• Analytical data integration
• “ChemTrove” rolled out to a small test
group in January
43.
44.
45.
46. Present activities – ACS Fall
• Deposition process development of
compounds, reactions and spectral data by
Spring
• FTP, DropBox, Web-upload, ELN integration
• Compounds, Reactions, Spectral data search,
display, download
• Data sharing – private, public, collaborative
• Metadata, metadata, metadata standards!
• Open Sourcing CRD and CVSP
47. Acknowledgments
• Jeremy Frey and Simon Coles, University of
Southampton
• Will Dichtel and Leah McEwan, Cornell
University
• Stuart Chalk, University of North Florida
• Bob Hanson and Bob Lancashire, Jmol and
JSpecView
48. Thank you
Email: williamsa@rsc.org
ORCID: 0000-0002-2668-4821
Twitter: @ChemConnector
Personal Blog: www.chemconnector.com
SLIDES: www.slideshare.net/AntonyWilliams