VAMDC Virtual Atomic and Molecular Data Centre vamdc.eu ()

1. VAMDCVirtual Atomic and Molecular Data Centrehttp://www.vamdc.eu (.org) Coordinator: M.L. Dubernet, Paris GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

2. VAMDC in a nutshell • International collaboration between groups involved in the generation, evaluation, and use of atomic and molecular data (A&M data). • Aims: creating a well-documented interoperable interface to existing A&M data resources. • Funded by EU-FP7 Research Infrastructures programme, started July 2009, until end 2012. • Consortium: 15 partner institutes from six EU and three non-EU countries + external partners. GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

3. Schematic diagram of the VAMDC infrastructure GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

4. Core databases • Developed and maintained at partner institutes, about 20 databases • Atomic data for astrophysics − 7 databases • Molecular data − 8 databases • Solids and liquids data − 2 databases • Reaction rate data for astrophysics – 2 databases GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

5. Tomsk CO2, O3, H2O NIST Astrogrid (service) Moscow Uppsala UMIST SPECTR-W3 CFA HITRAN Emol CHIANTI Venezuela CDMS TIPTOPBase, xstarDB BASECOL VOPARIS (services) VALD GhoSST CH4 STARK-B KIDA PAH LASP GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

6. User Communities • Atmospheric Science • input for complex terrestrial atmosphere/climate models, determination of concentrations and radiative transport of about 100 species, e.g. water • Astrophysics, Astrochemistry and Planetary Science • great need for reliable A&M data because of extraordinary range of physical conditions • Plasma Technologies • plasma-assisted materials processing or surface modification, e.g. manufacture of semi-conductor chips. A&M data needed for modelling chemically active plasmas. GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

7. User Communities cont’d • Lighting • A&M databases needed for development of future light sources – new working gas species, e.g. Xe, P, and metal alloys such as InSb • Fusion Energy Research • design and operation of vital fusion device systems require large amounts of A&M collisional and spectroscopic data • Radiation Science • radiotherapy models exploring damage of DNA by radiation need A&M data, e.g. electron collisions with DNA components and other biomolecules GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

8. Challenges • Standards / data models • definitions of standard data descriptions ongoing • basis for VAMDC is XSAMS − XML Schema for Atoms, Molecules, and Solids http://www-amdis.iaea.org/xml/ • VAMDC will test standards and propose new extensions • Documentation, quality assurance and references • Implementation/performance • XML vs. CSV or VO-table; synchronous vs. a-synchronous • using Python data manipulation functions and packages, fast data delivery is possible regardless of format GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

9. Work packages – Management and Networking Activities • Project Management • financial control, reporting to EU, web site, wiki • appointing Strategic Advisory Board (external experts) and interacting with it • Scientific/Technical Coordination • project planning and progress monitoring • work package leader meetings • interaction with external projects, e.g. VO GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

10. Work packages – Management and Networking Activities • Dissemination and Training • interface of VAMDC to wider community of producers and users of data • organization of one annual “VAMDC meeting” and 2−3 scientific workshops per year, development of tutorials • 2010 meeting was April 2010 at Open University • 2010 workshops: data needs for radiation damage modeling, plasma processing, and lighting industry,early and mid July, atRADAM 2010 (Madrid) and ESCAMPIG XX (Belgrade) • 2011 meeting: spring 2011 at University of Cambridge GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

11. Work packages –Service Activities • Infrastructure Deployment • Implementation of standards into data access protocols for core databases, implementation of registries • Development of web portal and desktop access software • Expansion of VAMDC with new resources • Support to the Infrastructure • Maintainance and monitoring of the infrastructure • Technical support to users • Data preservation – backup and mirroring • Quality assurance and testing GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

12. Work packages – Joint Research Activities • Interoperability • extension of data model and XML schema (XSAMS), e.g. description of molecular states, description of line shapes • creation of dictionaries, definition of access protocols and query languages, definiton of registry structure • Publishing Tools • developing tools and formulating procedures to include new atomic and molecular data into VAMDC GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

13. Work packages – Joint Research Activities GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

14. Work packages – Joint Research Activities • New mining and Integration Tools • developing extensions to the baseline infrastructure • tools for manipulation of data, e.g. cross-matching data from different databases • obstacles for molecules: unique identification of species and energy levels, sorting, missing information, unknown level of accuracy, … • advanced data mining services: data access work flows targeted at specific user groups, e.g. solar physics, astrochemistry GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter

15. Conclusions • Atomic and molecular data play a key role in many scientific areas. • Specialised database development in each area is inefficient and may lead to significant duplication of effort and accuracy problems. • VAMDC aims to provide unifying structures and protocols for interlinking of databases worldwide. • Provision of the actual data remains in the hands of the experts in each particular field. GREAT-ESF Workshop, August 2010, Vienna, Ulrike Heiter