1. Towards an information model for I2S2
Brian Matthews,
Leader, Scientific Applications Group,
E-Science Centre,
STFC Rutherford Appleton Laboratory

2. Facilities Process Characteristics : - formal application
Proposal
Approval
Scheduling
Experiment
Data storage
Record Publication
Facilities Process
Characteristics :
- formal application
- set processes
- central infrastructure
- standard tools
- hierarchical control
- dedicated staff
user office
instrument scientists
Library and IT support
Subsequent publication registered with facility
Data analysis
Scientist submits application for beamtime
Tools for processing made available
Facility committee approves application
Raw data filtered, cleansed and stored
Scientists visits, facility run’s experiment
Facility registers, trains, and schedules scientist’s visit

3. Requirements Secure access to user’s data Flexible data searching
Scalable architecture
Extensible architecture
Integration with analysis tools
Access to high-performance resources
Linking to other scientific outputs
Data policy aware

4. Principles proposal systems
The ICAT software suite
Catalogues all experiment related information
Metadata gathered via integration with existing IT systems
proposal systems
data acquisition
Provides a well defined API for easy embedding into any applications.
Access data anywhere via the web
Annotate and Search for data
Share data with colleagues
Access data via user’s own programs
Utilise integrated e-Science resources
Link to data from your publications
Online Proposal System
User Office System:
User Database
Scheduling
Health and Safety
Proposal Management
Metadata Catalogue
Data Acquisition System
Storage Management System
DataAccess Portal
Single Sign On Account Creation and Management
ICAT Software Suite, providing the crucial integration of key functions.

5. Component architecture
The ICAT software suite has a modular design with clear functional boundaries for each component.
Core functionalities have been grouped together, customisable presentation layers are separated from the function layer to achieve easy maintenance, easy customisation, insulation from changes to underlying areas.
All interaction with the ICAT catalogue are now through the ICAT API.

6. Data Storage/ Delivery System
ICAT Deployment
User Database System
Single Sign On
Data Storage/ Delivery System
Proposal System
Publication System
ICAT API
e-Science Services
RDBMS
Software Repository
Web Services API
Command Line Tools
Fortran
C++
Java
Glassfish / JBOSS

7. Data Portal

8. TopCat

9. Towards an Information Model

10. Methodology
The Singapore Framework for Dublin Core Application Profiles.
Mikael Nilsson, Tom Baker, Pete Johnston

11. Functional requirements

12. A Metadata Model for Facilities Science
A common general format/standard for Scientific Studies and data holdings metadata did not exist
By proposing a Model
A specification for the types of metadata to capture Scientific Studies
Cataloguing data holdings: provide access for the Data Owner
Ease citation, sharing collaboration, and integration
Allow easy Federation of distributed heterogeneous metadata systems into a homogeneous (virtual) Platform
Therefore – The Common Scientific Metadata Model (CSMD) developed.

13. A Domain Model

14. Modelling Scientific Activity

17. Core Scientific Metadata Model
Damian Flannery
Name
Parent Id Topic Level
Topic
Publication
Keyword
Full Reference
URL Repository
Name
User Id
Role e.g Admin, Deleter, Updater, Reader, Creater, Downloader etc. Element Type Element Id
Authorisation
Investigation
Reference / Proposal Id
Previous Reference Facility Instrument
Title
Abstract
Etc.
Investigator
User Id
Role
Name
Units
String Value
Numeric Value
Range Top
Range Bottom
Error
Name
Sample Id Description
Dataset
Sample
Name
Chemical Formula
Safety Information
Sample Parameter
Name
Units
String Value
Numeric Value
Range Top
Range Bottom
Error
Name/Units/Value etc Searchable Is Sample Parameter Is Dataset Parameter Is Datafile Parameter Verified
Datafile
Dataset Parameter
Parameter
Name
Description
Version
Location Format Format Version Create Time Modify Time
Size Checksum
Name
Units
String Value
Numeric Value
Range Top
Range Bottom
Error
Source Datafile Id
Destination Datafile Id
Relation S/W Apllication S/W Version
Related Datafile
Datafile Parameter

18. Description set profile

19. Metadata granule
Metadata
Granule
Topic
Keywords providing a index on what the study is about.
Study
Description
Provenance about what the study is, who did it and when.
Access
Conditions
Conditions of use providing information on who and how the data can be accessed.
Data
Description
Detailed description of the organisation of the data into datasets and files.
Data
Location
Locations providing a navigational aid to where the data on the study can be found.
Related
Material
References into the literature and community providing context about the study.
Legal
Note
Copyright, patents and conditions of use etc relating to the study and the data in the study .

20. ICAT 3.3 Schema – Study (2)

21. Syntax and metadata formats

22. ICAT API and XML format

23. ICAT 3.3 Database Schema

24. CSMD History Model first pilot developed in 2001! Now in ICAT 3.3
Serving data from STFC Facilities (ISIS, DLS)
Model proven robust – simple yet expressive

25. I2S2 - Infrastructure for Integration in Structural Sciences
Bridging the gap between raw and derived data
EPSRC National Crystallography Service
service provision function
operates across institutions
moderate infrastructure
Diamond & ISIS
operates on behalf of multiple institutions
processes for experiments
large infrastructure engineered to manage raw data
derived data taken off site on laptops / removable drives
“Lone” researcher scenario
data sharing with colleagues via
Little or no infrastructure
Little management of raw or derived data

26. Interactions between research process
Proposal
Extend to
To laboratory based science
To secondary analysis data
To preservation information
To publication data
To domain specific vocabularies
By being:
- standardised
- modular
- extensible
Record Publication
Approval
CSMD
Scheduling
Analysis Tools
Facilities
Experiment
Facilities Experiment
Data storage
Data cleansing
Sample Preparation
Data analysis
Local experiments
Publication
Simulation
Facilities Proposal
Cover the scientist’s research lifecycle as well as the facilities.
Record Publication
Literature Review
Grant Proposal

27. Methodology
The Singapore Framework for Dublin Core Application Profiles.
Mikael Nilsson, Tom Baker, Pete Johnston

28. Issues Metadata model Framework for developing metadata model
Modularisation mechanisms and extensions
Formats
Model supporting laboratory tools
How does the model fit ?
Flexibility to handle local processes
Adhoc, partial, un-ordered
What needs changing in the model?
What needs changing in tools?
Data input and maintenance???
Simple ways of inputting the data
Lab books?

29. Extension areas: Secondary analysis data Preservation data
Publication data
Topic data
chemistry
Controlled lists (ontologies) for
Instruments
Facilities,
Methods
Access control
Safety data
Blogs and notebooks

30. Scattering function data
Part of ISIS study
ISIS - ICAT
Correction data
Sample data
Calibration data
User inputs
Control file
Gudrun
Scattering function data

31. Derived Data Generalised model Managing the links between data
Inputs of data sets
Associated with a software item
with a set of parameters
Managing this?
- lab-books ?
- simple tools?
- VRE ?