CODATA and (meta)data characterisation in the wider world Brian McMahon
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1 Metadata for raw data from X-ray diffraction and other structural techniques A Satellite Workshop to the 29th European Crystallographic Meeting CODATA and (meta)data characterisation in the wider world Brian McMahon International Union of Crystallography 5 Abbey Square Chester CH1 2HU UK bm@iucr.org
2 CODATA ICSU Committee on Data for Science and Technology
3 CODATA ICSU Committee on Data for Science and Technology Some facts Founded 1966 Scientific Committee of ICSU Mission: to strengthen international science for the benefit of society by promoting improved scientific and technical data management and use. Remit: CODATA is concerned with all types of quantitative data from experimental measurements/observations in the physical, biological, geological and astronomical sciences. Particular emphasis is given to data management problems common to different scientific disciplines and to data used outside the field in which they were generated. General objectives: improvement of the quality and accessibility of data, as well as the methods by which data are acquired, managed and analysed; facilitation of international cooperation among those collecting, organizing and using data; promotion of an increased awareness in the scientific and technical community of the importance of these activities.
4 CODATA ICSU Committee on Data for Science and Technology Some facts Headquarters: Paris, France Members: National Members, International Scientific Unions, Co-Opted Organizations, Supporting Organizations Officers: President Geoffrey Boulton (UK); Secretary General Sara Graves (USA); Treasurer John Broome (Canada) Executive Director: Simon Hodson (UK) Task Groups (e.g. Data Citation Standards and Practices; Interoperable Data Publications; Physical Constants of Nature) Working Groups: Description of Nanomaterials (CODATA/VAMAS) Biennial CODATA Prize: Syd Hall for outstanding achievement in the world of scientific and technical data IUCr Representatives: J. R. Helliwell (2012- ); B. McMahon ( )
5 CODATA/VAMAS Working Group on Description of Nanomaterials Convened 2012 under auspices of CODATA and VAMAS (Versailles Project on Advanced Materials and Standards) Chairs: John Rumble (formerly NIST), Steve Freiman, Clayton Teague Workshops Paris February 2012 (IUCr: Reinhard Neder) Paris May 2013 (IUCr; Daniel Chateigner) North Carolina Paris April 2014 Beijing September 2014 Maastricht July 2015 Uniform Description System for Materials on the Nanoscale v1.0 published February
6 CODATA/VAMAS Working Group on Description of Nanomaterials Summary of IUCr contributions presented as a poster to the ACA 2014 Annual Meeting Chateigner_poster_ACA2014_CODATA%20VAMASv3.pdf
7 CODATA/VAMAS Working Group on Description of Nanomaterials IUCr input
8 CODATA/VAMAS Working Group on Description of Nanomaterials
9 Other organizations with interdisciplinary interest in scientific metadata ICSTI International Council for Scientific and Technical Information
10 Other organizations with interdisciplinary interest in scientific metadata ICSTI International Council for Scientific and Technical Information Affiliate of the International Council for Science (ICSU) Mission: facilitate cooperation among stakeholders engaged in the scientific communication process with the aim of improving the effectiveness of scientific research Task Groups: CODATA/ICSTI Task Group on Data Citation Standards and Practices Workshops/Conferences: Goportis Conference 2013 on Non-Textual Information Strategy and Innovation Beyond Text; Winter Workshop 2012 Delivering Data in Science; Winter Workshop 2010 Interactive Publications and the Record of Science; Conference 2009 Managing Data for Science ICSTI Insights: The Living Publication
11 Other organizations with interdisciplinary interest in scientific metadata RDA Research Data Alliance
12 Other organizations with interdisciplinary interest in scientific metadata RDA Research Data Alliance Launched 2013 Core group: European Commission, US National Science Foundation, US National Institute of Standards and Technology, Australian Government Department of Innovation Other agencies, companies, associations and institutions Individual membership 3000 from 102 countries Plenary Meetings Project-oriented methodology
13 Other organizations with interdisciplinary interest in scientific metadata DCC Digital Curation Centre
14 Other organizations with interdisciplinary interest in scientific metadata DCC Digital Curation Centre Launched 1 March 2004, following successful response to JISC Circular 6/038 by consortium comprising Universities of Edinburgh and Glasgow (jointly hosting National e-science Centre), UKOLN at University of Bath, and STFC, which managed Rutherford Appleton and Daresbury Laboratories National centre for solving challenges in digital curation that could not be tackled by any single institution or discipline Shift from development of curation tools to renewed focus on building capacity, capability and skills for data curation across the UK s higher education research community
15 Other organizations with interdisciplinary interest in scientific metadata DCC Disciplinary Metadata
16 Other organizations with interdisciplinary interest in scientific metadata RDA/DCC Disciplinary Metadata
17 Other organizations with interdisciplinary interest in scientific metadata DCC Disciplinary Metadata Catalogue
18 Other organizations with interdisciplinary interest in scientific metadata RDA/DCC Disciplinary Metadata Catalogue
19 IUCr/DDDWG initiative Catalogue of metadata resources for crystallography
20 Other generic metadata systems DCMI Dublin Core Metadata Initiative NISO ISO Records Management Metada Standard NISO Z39.87 Data Dictionary: Technical Metadata for Still Images PREMIS Preservation metadata METS Structural metadata regarding objects within a digital library TOTEM Trustworthy Online Technical Environment Metadata Registry
21 Concordances Relationship between generic and disciplinary metadata formulations Purpose Users Generic (DC) Cataloguing; classification; identification; discovery; location; provenance Librarians; digital archivists; repository managers; funders Granularity Macro Micro Disciplinary (CIF) Reproducibility; provenance; validation; discovery; retrieval Scientists; software developers; LIMS developers; data managers; analysts Scale Relatively small (DC: 15 terms) Relatively large (corecif: ~720 terms; pdbx/mmcif: ~4700 terms) Stability Static Extensible (mmcif had 4100 terms in 2006) Semantics Fluid Precise
22 Concordances Contextual significance of a high-level metadata descriptor DC: Creator An entity primarily responsible for making the resource Raw experimental data Reduced/processed data Derived data _audit_author scientist, detector, refinement software? _computing_data_reduction _publ_author IUCr journals _publ_author _database_code_csd Chemistry databases (CCDC) Experiment (synchrotron or laboratory) _audit_author scientist, beamline manager, detector, PI? _audit_author.name _computing_data_collection _computing_cell_refinement? Data reduction Structure solution and refinement (laboratory) _audit_author scientist, refinement software? _publ_author crystallographer? _computing_structure_solution _computing_structure_refinement Biological structure databases (PDB) _audit_author.name _database_2.database_id
23 Purpose Users Middleware Is there a need for an intermediate glue layer of metadata? Generic (DC) Metametadata Disciplinary (CIF) Cataloguing; classification; identification; discovery; location; provenance Librarians; digital archivists; repository managers; funders Provenance; classification; purpose; schema; discovery Repository managers; funders; knowledge base builders; end users Granularity Macro Intermediate Micro Reproducibility; provenance; validation; discovery; retrieval Scientists; software developers; LIMS developers; data managers; analysts Scale Relatively small As required Relatively large Stability Static Relatively stable, but extensible Extensible Semantics Fluid Specific Precise
24 Metadata for raw data from X-ray diffraction and other structural techniques A Satellite Workshop to the 29th European Crystallographic Meeting Sponsors
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