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Curation & Preservation of Crystallography Data Chemistry in the Digital Age: A Workshop Connecting Research and Education   Department of Chemistry, Penn State University, PA, US June 11-12 th  2009 Manjula Patel  UKOLN, University of Bath, UK
Digital Curation & Preservation ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Curation & Preservation: Motivation ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Crystallography –The Science ,[object Object],[object Object],[object Object],[object Object],[object Object]
Community & Current Practice (1) ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Community & Current Practice (2) ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Building the eCrystals Repository ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
EPSRC NCS Crystal Structure Determination Workflow  ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],RAW DATA DERIVED DATA RESULTS DATA
eCrystals Data Repository:  Example Crystal Structure Report
Scoping Study Recommendations (1) ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Scoping Study Recommendations (2) ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
eCrystals Federation Project ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Preservation Planning
Preservation Planning ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Components of Preservation Planning (1) ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Components of Preservation Planning (2) ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Components of Preservation Planning (3) ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Components of Preservation Planning (4) ,[object Object],[object Object],[object Object],[object Object],[object Object]
DCC Curation Lifecycle Model ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Open Archival Information System (OAIS) Reference Model ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
OAIS: Mandatory Responsibilities ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Trust & Data Stewardship ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Audit & Certification Instruments (1) ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Audit & Certification Instruments (2) ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
OAIS Representation Information
OAIS Representation Information (RI) ,[object Object],[object Object],OAIS Information Model Fig 4-10  (OAIS Reference Model) Information Object Representation Information 1+ interpreted using 1+ Data Object interpreted using Physical Object Digital Object Bit Sequence 1+
Types of OAIS RI ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Registry/Repository of RI (RRoRI) ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
RI Label & Curation Persistent Identifier ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
RI Network Usage Scenario The Digital Object could have some RI packed with it, as well as a CPID CPID supports automated access & processing 1  User gets data from archive. Data has associated Curation Persistent Identifier (CPID) 2  User unfamiliar with data so requests RI using CPID 3  User receives RI – which has its own CPID in case it is not immediately usable ,[object Object],[object Object],[object Object],[object Object]
Internal to  RRoRI External to  RRoRI CIF file format: Part of an RI Network  CPID Specification  Format v1.1 (HTML) CPID Dictionary Definition Language Simple Dictionary Definition Language (DDL1) v1.4.1 Data Dictionary Specification Core Dictionary (coreCIF) v2.3.1 CPID CPID Data Object CIF  file  RI Label CPID Structure Semantic Other Data Dictionary Specification Powder Dictionary (pdCIF) v1.0.1 CPID CPID Software CIF Syntax Checker (vcif) CPID Software Converter (cif2SX) RI Label CPID Structure Semantic Other Specification v1.4.1 (PDF) CPID Specification v1.4.1 (ASCII text) CPID Documentation V4.1 (archival, text) CPID Service Search Interface (HTML) CPID RI Label CPID Structure Semantic Other Specification v1.0.1 (PDF) CPID Documentation (HTML) CPID
RI: Challenges and Issues ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Preservation Metadata
Preservation Metadata ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
OAIS Preservation Description Information ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
PREMIS Data Dictionary V2.0 Data Model  (PREMIS Data Dictionary V 2.0) ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
eBank-UK Metadata Application Profile ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Preservation Metadata: Work in Progress ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Conclusions ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]
Questions? ,[object Object],[object Object],[object Object],[object Object],[object Object],[object Object]

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Curation and Preservation of Crystallography Data

  • 1. Curation & Preservation of Crystallography Data Chemistry in the Digital Age: A Workshop Connecting Research and Education Department of Chemistry, Penn State University, PA, US June 11-12 th 2009 Manjula Patel UKOLN, University of Bath, UK
  • 2.
  • 3.
  • 4.
  • 5.
  • 6.
  • 7.
  • 8.
  • 9. eCrystals Data Repository: Example Crystal Structure Report
  • 10.
  • 11.
  • 12.
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  • 15.
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  • 19.
  • 20.
  • 21.
  • 22.
  • 23.
  • 24.
  • 26.
  • 27.
  • 28.
  • 29.
  • 30.
  • 31. Internal to RRoRI External to RRoRI CIF file format: Part of an RI Network CPID Specification Format v1.1 (HTML) CPID Dictionary Definition Language Simple Dictionary Definition Language (DDL1) v1.4.1 Data Dictionary Specification Core Dictionary (coreCIF) v2.3.1 CPID CPID Data Object CIF file RI Label CPID Structure Semantic Other Data Dictionary Specification Powder Dictionary (pdCIF) v1.0.1 CPID CPID Software CIF Syntax Checker (vcif) CPID Software Converter (cif2SX) RI Label CPID Structure Semantic Other Specification v1.4.1 (PDF) CPID Specification v1.4.1 (ASCII text) CPID Documentation V4.1 (archival, text) CPID Service Search Interface (HTML) CPID RI Label CPID Structure Semantic Other Specification v1.0.1 (PDF) CPID Documentation (HTML) CPID
  • 32.
  • 34.
  • 35.
  • 36.
  • 37.
  • 38.
  • 39.
  • 40.

Notes de l'éditeur

  1. This gives an example of the way in which a Registry might be used. Note that the RepInfo may kept WITH the data in the archive. However we should look on this as a form of “caching” of the RepInfo.