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SEEK for Science:
A Data Management Platform
to support Open and
Reproducible Science
Professor Carole Goble
The University of Manchester
UK
BOSC 2014, 12th July 2014
Hypothesis
Generation
Public Data
Acquisition
Experiment
and Data
Generation
Public Data
Acquisition
Model
Analysis
Biological insight
Biological insight
Experiment
Analysis
Model
Validation
Model
Construction
Public Data
Acquisition
Public Data
Acquisition
Modelling
Experimental
Systems
Biology
Sponsors and Motivation
• BMBF “Großprojekt“
• ~45 organisations
• ~70 groups
• multiscale rep of the liver
• multiscale data, models
• imaging data
• EU ERANet programme
• 122 organisations
• 16 multi-inst. consortia
• independent projects in a
two-round funding initiative
Funders
• Preserve results beyond projects.
• Organise & link data, models,
processes.
• Exchange & search initiative‘s
assets.
• Share & disseminate results
• Improve standard curation
practice.
• Pool capacities.
• Handle home-brewed solutions
with mixed resourcing and no
access
People
• Dynamic distributed groups of
experimentalists and modellers
• Cherished own home-grown
and unstable data solutions
– wikis, CMS, databases,
spreadsheets, files.
• Access & visibility control over
shared content
Content
• Locally hosted private repositories
• Public archives
• From single-cell to human
• Samples, Specimens, Standard Op
Procedures
• Small Data: Reactome…: files,
spreadsheets
• Big Data: NGS, Mass Spec…:
Specialist repositories, files
• Models: ODE, SBML, Native Matlab,
PDE, Multi-scale
• In progress: versioning, track provenance and parameters
• Published: citation, links to publications
Cataloguing
7
Find my peers
Creating and sharing
SOPs across projects
Track my
specimens
yellow pages, manage SOPs and link them to investigations, studies, assays,
specimens and samples
Browse experimental data without
downloading them
How data, models and SOPs fit
together
Which data belong to which
publication
Data viewing functionality
ISA: Link Studies to their data, models,
SOPs, samples, publications
Track different
versions of my
model
The Web-based SEEK Platform
Ruby on RAILS 3.2, BSD,
https://bitbucket.org/seek4science/seek
https://seek.sysmo-db.org/models/114
http://www.seek4science.org
Data
Models
Articles
External
Databases
http://www.seek4science.org
Metadata
http://www.isatools.org
Aggregated Asset Infrastructure….
share and interlinking multi-stewarded, mixed,
methods, models, data, samples…
A Commons….
simulate models
project mgt,
access control
reporting, citation
governance &
policies
yellow pages
of peers
projects,
experts
catalogue, link and
index data, models,
samples, specimens,
sops, experiments,
publications using
standards
curate &
annotate data
and models using
standards with
compliance tools
incorporate public
data and model
repositories & tools
deposition
manage, store and
exchange different
types and scales of
data
Reproducibility Score Card
integrate local and
project tools and
data systems
scaled-out
collection &
analytics using third
party platforms
differentiate
construction,
validation &
predicted data
Yellow Pages InstitutionsProjectsPeople
ISA
Investigation
Study
Assay
Asset Catalogue
Models
Datafiles
SOPs
Publications
TagsVersions
Access Privileges
PresentationsEvents
Datafiles Models SOPs
JERMExtract,Harvest,Index
APIsandLinks
BioModels
CheBI
BioPortal
PubMed
JWS Online
GEO
SABIO-RK
Web Interface REST API
Local SEEK
Wikis
CMS
Own DB
Direct Upload
Project DM External
SEEK
OpenBIS
• Gateway plugin framework
– Tight and loose coupling
– RAILS plugin or bundled GEM
• Metadata framework
– JERM and ISA
• Different instances
– Single query across all model
repositories
– One click deposition
BioModels
Plug-in, Play nice, Don’t reinvent
Data….
• Public and new data
• Factors studied
– Linked -> SABIO-RK and ChEBI
• Samples and Specimens
– Extends EBI/NCBI BioSamples
• Treatment Extraction
• Tagging with vocabularies
• Spreadsheet-based data-view
• Big Data
– Upload and by email, Share by
trusted link, Link to external
repository
• Access
– DOIs and Temp links for reviews
Cytoscape
Repositories
• Biomodels, JWS Online,
local SEEK
JWS Online Simulator
• SBML support
• Auto generation of SBGN
schemas for user models
• SED-ML export
DataFuse
• Link and compare
construction and validation
data with models
• Run models with
parameter values from
spreadsheets
Models….
Models
Exchange
Experiment Data
Exchange
Exchange
Exchange
Verification
Comparison
Just
Enough
Results
Model
ISA-TAB
SBML
MIRIAM
SBGN
SemanticSBML
CellML
Construction
Prediction
MIBBI Standards
OBO Controlled
Vocabularies
SED-ML
Simulation Experiment Description Markup Language
Standard Formats and Vocabularies
Standards, Structure, Interlink
Construction Validation
Metabolomics
Metabolomics
Mass
SpecTranscriptomics
Proteomics
Fluxomics
Investigations
Studies
Assays
Towards Interoperable
Bioscience Data, Nature
Genetics, 2012
Assays
Just Enough
Results Model
Describes and
enriches the
relationships
between things
produced and
used in
experiments.
http://bioportal.bioontology.org/ontologies/JERM
reuse
community
ontologies,
markups, mim,
identifiers
metadata sheets
sample sheets
data sheets
indexes
http://rightfield.org.uk/
Just Enough
Results Model
Describes and
enriches the
relationships
between things
produced and
used in
experiments.
http://bioportal.bioontology.org/ontologies/JERM
reuse
community
ontologies,
markups, mim,
identifiers
Different types of data
Plugins to registered
data repositories
Extract and
auto-
catalogue
metadata
Define
relationships,
cross-link,
aggregate, query
standard based
templates
non-standard
templates
Open Modelling
Exchange Format
archive
Sys Bio Research Objects
portable packaged research
Adobe UCF
Research Object
Bundle
ORE PROVODF
• Aggregation
• Annotations/provenance
• Ad-hoc domain-specific
specification
OMEX archive
Systems Biology:
A common archive
format for reuse across
tools
http://www.researchobject.org
Reproducible (Open?) Research
Data sharing,
openness and
careers
incentive
See Titus and Phil talks
Open Research: Research Groups & Lifecycles
• Sharing policy
• Visibility, Downloadability
• Fine grained permissions
• Protocols for
– Management transfer
– Visibility feedback and sharing
workflows
– Publication data deposition in
external public stores
– Batch publishing
Within Project
Versions
Retractions
Across Projects
Versions
Public
Final version
No Retraction
Manager
Owner
Gatekeeper
Open Source
Customisable Platform
https://bitbucket.org/seek4science/seek
Vrije Universiteit, Amsterdam
Systems
Science for
Health (SSfH)
MACS
Yeast
Glycolysis
Open Source
Customisable Platform
https://bitbucket.org/seek4science/seek
Open Facility for European Systems
Biology data & model management
seeded by EU programmes
• Platform
– SEEK + openBIS + new features & styling
• Resource
– EuroSEEK + pool of community resources
(including established SEEKs).
– Independent researchers. Secure data.
• Facility
– Curation & support services, training
http://fair-dom.org/
Open Facility for European Systems
Biology data & model management
seeded by EU programmes
• Community
– workshops, user and developer forums,
knowledge network, standards & policy,
training, FAIRDOM Foundation, Model
Carpentry.
• Sys Bio Developers Foundry workshop
6-7 October Heidelberg
http://fair-dom.org/wiki/Foundry_workshop
• RI
– working with other EU RIs, an EU network of
national facilities, funding models.
http://fair-dom.org/
Carole Goble
Stuart
Owen
Jacky Snoep
Wolfgang
Mueller
Olga Krebs Quyen Nguyen
Natalie
Stanfor
d
Katy WolstencrofPeter Kunszt Bernd Rinn
also contributing
VLN SEEK team
also contributing
UK SEEK team

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SEEK for Science: A Data and Model Management Platform to support Open and Reproducible Science in Systems Biology

  • 1. SEEK for Science: A Data Management Platform to support Open and Reproducible Science Professor Carole Goble The University of Manchester UK BOSC 2014, 12th July 2014
  • 2. Hypothesis Generation Public Data Acquisition Experiment and Data Generation Public Data Acquisition Model Analysis Biological insight Biological insight Experiment Analysis Model Validation Model Construction Public Data Acquisition Public Data Acquisition Modelling Experimental Systems Biology
  • 3. Sponsors and Motivation • BMBF “Großprojekt“ • ~45 organisations • ~70 groups • multiscale rep of the liver • multiscale data, models • imaging data • EU ERANet programme • 122 organisations • 16 multi-inst. consortia • independent projects in a two-round funding initiative
  • 4. Funders • Preserve results beyond projects. • Organise & link data, models, processes. • Exchange & search initiative‘s assets. • Share & disseminate results • Improve standard curation practice. • Pool capacities. • Handle home-brewed solutions with mixed resourcing and no access
  • 5. People • Dynamic distributed groups of experimentalists and modellers • Cherished own home-grown and unstable data solutions – wikis, CMS, databases, spreadsheets, files. • Access & visibility control over shared content
  • 6. Content • Locally hosted private repositories • Public archives • From single-cell to human • Samples, Specimens, Standard Op Procedures • Small Data: Reactome…: files, spreadsheets • Big Data: NGS, Mass Spec…: Specialist repositories, files • Models: ODE, SBML, Native Matlab, PDE, Multi-scale • In progress: versioning, track provenance and parameters • Published: citation, links to publications
  • 7. Cataloguing 7 Find my peers Creating and sharing SOPs across projects Track my specimens yellow pages, manage SOPs and link them to investigations, studies, assays, specimens and samples Browse experimental data without downloading them How data, models and SOPs fit together Which data belong to which publication Data viewing functionality ISA: Link Studies to their data, models, SOPs, samples, publications Track different versions of my model
  • 8. The Web-based SEEK Platform Ruby on RAILS 3.2, BSD, https://bitbucket.org/seek4science/seek https://seek.sysmo-db.org/models/114 http://www.seek4science.org
  • 10. simulate models project mgt, access control reporting, citation governance & policies yellow pages of peers projects, experts catalogue, link and index data, models, samples, specimens, sops, experiments, publications using standards curate & annotate data and models using standards with compliance tools incorporate public data and model repositories & tools deposition manage, store and exchange different types and scales of data Reproducibility Score Card integrate local and project tools and data systems scaled-out collection & analytics using third party platforms differentiate construction, validation & predicted data
  • 11. Yellow Pages InstitutionsProjectsPeople ISA Investigation Study Assay Asset Catalogue Models Datafiles SOPs Publications TagsVersions Access Privileges PresentationsEvents Datafiles Models SOPs JERMExtract,Harvest,Index APIsandLinks BioModels CheBI BioPortal PubMed JWS Online GEO SABIO-RK Web Interface REST API Local SEEK Wikis CMS Own DB Direct Upload Project DM External SEEK OpenBIS
  • 12. • Gateway plugin framework – Tight and loose coupling – RAILS plugin or bundled GEM • Metadata framework – JERM and ISA • Different instances – Single query across all model repositories – One click deposition BioModels Plug-in, Play nice, Don’t reinvent
  • 13. Data…. • Public and new data • Factors studied – Linked -> SABIO-RK and ChEBI • Samples and Specimens – Extends EBI/NCBI BioSamples • Treatment Extraction • Tagging with vocabularies • Spreadsheet-based data-view • Big Data – Upload and by email, Share by trusted link, Link to external repository • Access – DOIs and Temp links for reviews
  • 14. Cytoscape Repositories • Biomodels, JWS Online, local SEEK JWS Online Simulator • SBML support • Auto generation of SBGN schemas for user models • SED-ML export DataFuse • Link and compare construction and validation data with models • Run models with parameter values from spreadsheets Models….
  • 16. Standards, Structure, Interlink Construction Validation Metabolomics Metabolomics Mass SpecTranscriptomics Proteomics Fluxomics Investigations Studies Assays Towards Interoperable Bioscience Data, Nature Genetics, 2012 Assays
  • 17.
  • 18.
  • 19.
  • 20. Just Enough Results Model Describes and enriches the relationships between things produced and used in experiments. http://bioportal.bioontology.org/ontologies/JERM reuse community ontologies, markups, mim, identifiers
  • 21. metadata sheets sample sheets data sheets indexes http://rightfield.org.uk/ Just Enough Results Model Describes and enriches the relationships between things produced and used in experiments. http://bioportal.bioontology.org/ontologies/JERM reuse community ontologies, markups, mim, identifiers
  • 22. Different types of data Plugins to registered data repositories Extract and auto- catalogue metadata Define relationships, cross-link, aggregate, query standard based templates non-standard templates Open Modelling Exchange Format archive
  • 23. Sys Bio Research Objects portable packaged research Adobe UCF Research Object Bundle ORE PROVODF • Aggregation • Annotations/provenance • Ad-hoc domain-specific specification OMEX archive Systems Biology: A common archive format for reuse across tools http://www.researchobject.org
  • 24. Reproducible (Open?) Research Data sharing, openness and careers incentive See Titus and Phil talks
  • 25. Open Research: Research Groups & Lifecycles • Sharing policy • Visibility, Downloadability • Fine grained permissions • Protocols for – Management transfer – Visibility feedback and sharing workflows – Publication data deposition in external public stores – Batch publishing Within Project Versions Retractions Across Projects Versions Public Final version No Retraction Manager Owner Gatekeeper
  • 26. Open Source Customisable Platform https://bitbucket.org/seek4science/seek Vrije Universiteit, Amsterdam Systems Science for Health (SSfH) MACS Yeast Glycolysis
  • 28. Open Facility for European Systems Biology data & model management seeded by EU programmes • Platform – SEEK + openBIS + new features & styling • Resource – EuroSEEK + pool of community resources (including established SEEKs). – Independent researchers. Secure data. • Facility – Curation & support services, training http://fair-dom.org/
  • 29. Open Facility for European Systems Biology data & model management seeded by EU programmes • Community – workshops, user and developer forums, knowledge network, standards & policy, training, FAIRDOM Foundation, Model Carpentry. • Sys Bio Developers Foundry workshop 6-7 October Heidelberg http://fair-dom.org/wiki/Foundry_workshop • RI – working with other EU RIs, an EU network of national facilities, funding models. http://fair-dom.org/
  • 30. Carole Goble Stuart Owen Jacky Snoep Wolfgang Mueller Olga Krebs Quyen Nguyen Natalie Stanfor d Katy WolstencrofPeter Kunszt Bernd Rinn also contributing VLN SEEK team also contributing UK SEEK team