The application of cloud computing to royal society of chemistry data platforms
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The application of cloud computing to Royal Society of Chemistry data platforms
Valery Tkachenko, Ken Karapetyan, Jon Steele,
Alexey Pshenichnov, Antony J. Williams
ACS 247th National Meeting
Dallas, TX
March 18th 2014
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ChemSpider
RSC Archive
RSC Chemistry Platform
Big Data world and chemistry
Data quality
Cloud Computing considerations
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• ~30 million chemicals and growing
• Data sourced from >500 different sources
• Live depositions
• Live crowd curation and annotation
• A structure centric hub for web-searching
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ChemSpider – user view
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ChemSpider – under the hood
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ChemSpider – load over years
2007•1 visitor (there is always the first one)
2009•3000 – 7000 visits/day
2014•50000 visits/day•40000 unique visitors/day•150000 page views/day•100 – 400 real-time visitors
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ChemSpider – bottlenecks analysis• “Live” database
o Read-only is easier to scale-out• Application server(s)
o Standard ways to scaleo Session persistence
• SQL server(s)o Expensive, but not all data are relational - NoSQLo Overhead for replicationo Alternatives do not work well for “live” databases
• Backend (processing) server(s)o Use of grid computing
• UI technologyo ASP.NET Formso MVC/REST
• Software as a Service (SaaS)o APIo Widgetso High-scalability
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ChemSpider – scaling out
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ChemSpider – geography
Globalization
Localization
CDN
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ChemSpider
RSC Archive
RSC Chemistry Platform
Big Data world and chemistry
Data quality
Cloud Computing considerations
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RSC Archive – since 1841
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Published article example
Compounds
Reaction
Analytical Data
Text and References
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New navigation style
What’s the structure?What’s the structure?
Are they in our file?
Are they in our file?
What’s similar?What’s
similar?
What’s the target?
What’s the target?Pharmacology
data?Pharmacology
data?
Known Pathways?
Known Pathways?
Working On Now?
Working On Now?Connections
to disease?Connections to disease?
Expressed in right cell type?Expressed in
right cell type?
Competitors?Competitors?
IP?IP?
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ChemSpider
RSC Archive
RSC Chemistry Platform
Big Data world and chemistry
Data quality
Cloud Computing considerations
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New architecture
Compounds Reactions Spectra Crystals Documents
CompoundsAPI
ReactionsAPI
SpectraAPI
CrystalsAPI
DocumentsAPI
CompoundsWidgets
ReactionsWidgets
SpectraWidgets
CrystalsWidgets
DocumentsWidgets
Data tier
Data access tier
User interface
components tier
Analytical Laboratory application
User interface tier
(examples) Electronic Laboratory Notebook
Paid 3rd party integrations (various platforms – SharePoint, Google, etc)
Chemical Inventory application
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ChemSpider
RSC Archive
RSC Chemistry Platform
Big Data world and chemistry
Data quality
Cloud Computing considerations
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We are a part of a much larger world
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APIs, endpoints and widgets
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Challenges of the Big Dataindexing, navigation, visualization
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Managing Big Data
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Consuming Big Data
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ChemSpider
RSC Archive
RSC Chemistry Platform
Big Data world and chemistry
Data quality
Cloud Computing considerations
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Chemistry Validation and Standardization Platform
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ChemSpider
RSC Archive
RSC Chemistry Platform
Big Data world and chemistry
Data quality
Cloud Computing considerations
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Cloud continuum
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Cloud services from major players
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Big Data in a Cloud whoops…
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Summary
Cloud definition is foggy
Demands for computing resources is growing tremendously as we move into a Big Data world
Moving into the Cloud is not an “if” question, it’s a “when” question
It’s also a question of timing, budgets and resources