Delivering on the promise of a chemistry data repository

for the world

Antony WilliamsGoing Native Panel Discussion at the Microsoft eScience Workshop

0000-0002-2668-4821

A Question to Start…

• Who in the room has an ORCID?

New Horizons….

• Let’s map together all historical chemistry data and build systems to integrate it

• Heck, let’s integrate chemistry and biology data and add in disease data too

• Let’s model the data and see if we can extract new relationships – quantitative and qualitative

• Let’s take what we learn from historical data and build better solutions for modern data

• Let’s make it all available on the web…

What about this….

• We’re going to map the world

• We’re going to take photos of as many places as we can and link them together

• We’ll let people annotate and curate the map

• Then let’s make it available free on the web

• We’ll make it available for decision making

• Put it on Mobile Devices, give it away…

Chemistry data is of value?

• Reference databases generate hundreds of millions of dollars/euros per year

• So much data generated that could go public

• Maybe 5% of all data generated is published

• There is no “Journal of Failed Experiments”

• Funding agencies start to demand Open Data

• Scientists want funding but also recognition

A shift to Openness

Open Data is here…

Chemistry data is of value?

• Reference databases generate hundreds of millions of dollars/euros per year

• So much data generated that could go public

• Maybe 5% of all data generated is published

• There is no “Journal of Failed Experiments”

• Funding agencies start to demand Open Data

• Scientists want funding but also recognition

• …so who will fund and build the platforms?

Going Native… speaka da lingo

Chemists clearly benefit from accessing data

What we found…

• Data quality on the internet can be very poor

• Everyone wants access to high quality data but very few are willing to contribute

• The primary concerns for contributors• It needs to be easy• Data licensing• Recognition for contributions

Recognition: need to have Impact

Quantitating scientists?

National Information Standards Organization and “Altmetrics”

http://www.niso.org/apps/group_public/download.php/13295/niso_altmetrics_white_paper_draft_v4.pdf

Research Outputs

• Blogs

• Research datasets

• Scientific software

• Posters and presentations at conferences

• Electronic theses and dissertations

• Performances in film and audio

• Lectures, online classes and teaching activities

Recognizing Contribution

• In order to encourage participation maybe we need to provide recognition of impact

• How do we measure impact for:• Performing peer review?• Contributions to more “public platforms”?...

Christmas Curating Wikipedia

Wikipedia Chemboxes

• http://en.wikipedia.org/wiki/Glucose

19

Three days of discussion

Three days of discussion

• If you want to understand Wikipedia definitely Go Native and get involved!

Does ONE bond matter???

A short intro to chirality

A short intro to chirality

Educating chemists in data

• Chemists are more likely to know basic HTML over data formats in chemistry

• Even international standards for data interchange and standardization are unknown

• Standards are ideal for computers to handle

Can we MAKE Quality Data?

• We are building systems for everyone to validate and standardize their data

Where to host research data?

• Containers for chemical compounds, chemical reactions, analytical data, tabular data, etc.

• Algorithms for data validation and standardization

• Domain specific search technologies

• A platform for modeling data

• Progressing the RSC Data Repository…

Compounds

Reactions

Analytical data

Generating models from data

New Horizons….are here

• Let’s map together all historical chemistry data and build systems to integrate it

• Heck, let’s integrate chemistry and biology data and add in disease data too

• Let’s model the data and see if we can extract new relationships – quantitative and qualitative

• Let’s take what we learn from historical data and build better solutions for modern data

• Let’s make it all available on the web…

So we DON’T have to do this…

ORIGINAL FIGURE

EXTRACTED FIGURE

The path forward

• Mesh and aggregate published data

• Encourage deposition of RESEARCH data – that will never be published

• Provide open APIs for data access

• Educate chemists in digital literacy

• Funding agencies should mandate data access

• Collaboration is key – don’t do it alone

Thank you

Email: williamsa@rsc.orgORCID: 0000-0002-2668-4821 Twitter: @ChemConnectorPersonal Blog: www.chemconnector.com SLIDES: www.slideshare.net/AntonyWilliams