Talk given by Claudio Mendoza at 3d CDAMOP, 14-16 December 2011, Delhi University, Delhi, India.

1. Data-intensive
profile for VAMDC
C. Mendoza (IVIC, CeCalCULA) &
VAMDC Collaboration
3d CDAMOP
University of Delhi
15 December 2011

2. Since early 80s, I have contributed to international
consortia for the production of massive atomic
data sets for astrophysical applications
 1982-1997: Opacity Project (Opacity Project Team 1995)
 Radiative atomic data (LS coupling) and opacities for
cosmic abundant elements
 Led by Mike Seaton and Dimitri Mihalas
 Contributors from France, Germany, UK, USA,
Venezuela
 1992-present: IRON Project (Hummer et al 1993)
 Radiative and collisional data (intermediate coupling)
for Fe-group ions
 Coordinated by David Hummer
 Contributors from Canada, France, Germany, UK, USA

3. TOPbase was one of the first
online atomic databases
Source: Cunto & Mendoza (1992)

4. In 1995 TIPTOPbase was upgraded
with web technology

5. The OPserver is a good example of
database-centric computing
OPserver at OSC
Source: Mendoza et al. (2007)

7. Source: John R. Johnson, “HPC for data intensive science”,Pacific Northwest National Laboratory

8. A new scientific culture:
e-Science (John Taylor 1999)
 Digital science
 Multidisciplinary and collaborative (social
networks)
 Virtualized on a 2nd generation Internet
(advanced networks)
 Data intensive, open access (database centric)
 HPC in distributed environments (grids, clouds)
and managed through services
 New communication and publication pathways:
knowledge preservation & dissemination
(metadata)

9. Virtual
Learning
Environment Undergraduate
Digital Students
Library
Graduate
E-Scientists Students
Reprints E-Scientists
Peer-
Reviewed
Technical
Reports
Grid
Journal &
Conference Preprints &
Papers Metadata
Entire e-Science
E-Experimentation
Cycle
Local Encompassing
Publisher Institutional Web
Holdings Archive
Certified
Experimental
Data, experimentation,
Metadata &
Results &
Analyses
Ontologies analysis, publication,
research, learning
Source: David De Roure (Univ. Southampton, UK)

10. Data curation is rapidly becoming a crucial
step in the research cycle
Original image from Lord et al (2004)

11. • The Virtual Atomic and Molecular Data Center (VAMDC)
aims at building an interoperable e-infrastructure for the
exchange of A&M data. VAMDC involves 15 administrative
partners representing 24 teams from 6 European Union
member states, Serbia, the Russian Federation and
Venezuela.
• VAMDC is supported by EU in the framework of the FP7
"Research Infrastructures - INFRA-2008-1.2.2 - Scientific
Data Infrastructures" initiative. It started on the 1st of July
2009 for a duration of 42 months.

12. VAMDC integrates several research groups
mainly from the European Research Area
UCL U Uppsala
U Cambridge
Open U RAS
U Cologne RFNC
NIST
Queen’s U
CNRS U Vienna
IVIC
CeCalCULA
AO Belgrade
INA Italia

13. Outstanding problems in existing A&M databases
are interoperability and data interfaces

14. VAMDC intends to deploy an interoperable e-
environment for distributed A&M databases
database2
database1
database3 database4

15. Users will be able to navigate seamlessly
and retrieve data from 21 A&M databases
VALD
NIST CHIANTI
HITRAN CDMS
OPserver BASECOL
XSTAR STSP
TIPbase UMIST
VAMDC
TOPbase KIDA
W@DIS PAH
SPECTRA LASP
OZONE BELDATA
CDSD SpecW3

16. A&M data are used in a wide variety of
research and industrial fields
Astrophysics
Fusion plasmas
Lighting

17. VAMDC is conceived as a virtual warehouse
of A&M distributed data services

18. The first database integrations were carried
out by the IAEA by means of web portals

19. Database integration and data exchange
management are now performed with XML
Source: Freire & Benedict, 2004, Comp. Sc. Eng., 6, 12

20. Storage of XML in a database
Source: Freire & Benedict, 2004, Comp. Sc. Eng., 6, 12

21. XSAMS is an XML schema for
A&M data exchange

22. XSAMS tree
Solids Particles Collisions
Functions
Atoms Molecules Radiative Nonrad.
Methods
Data Objects Processes
sources
XSAMS
VO-PDC Forum, Paris, November 2011

23. <ChemicalElement>
<NuclearCharge> 1</NuclearCharge>
<ElementSymbol>H </ElementSymbol>
</ChemicalElement>
<Isotope>
<IonState>
<IonCharge> 0</IonCharge>
<IsoelectronicSequence> H </IsoelectronicSequence>

24. <AtomicState stateID="S.0101.001">
<AtomicNumericalData>
<StateEnergy><Value units="1/cm"> 0.0000000E+00</Value></StateEnergy>
</AtomicNumericalData>
<AtomicQuantumNumbers>
<Parity>even</Parity>
<TotalAngularMomentum> 0.5</TotalAngularMomentum>
</AtomicQuantumNumbers>
<AtomicComposition>
<Component>
<Configuration>
<Shells>
<Shell>
<PrincipalQuantumNumber> 1</PrincipalQuantumNumber>
<OrbitalAngularMomentum><Value> 0</Value></OrbitalAngularMomentum>
<NumberOfElectrons>1</NumberOfElectrons>
</Shell>
</Shells>
<ConfigurationLabel>1s_1/2 </ConfigurationLabel>
</Configuration>
<Term>
<LS>
<L><Value> 0</Value></L>
<S>0.5</S>
<Multiplicity>2</Multiplicity>
</LS>
</Term>
</Component>
</AtomicComposition>
</AtomicState>

25. <RadiativeTransition>
<EnergyWavelength>
<Wavelength>
<Theoretical><Value units="nm"> 1.215674E+03</Value></Theoretical>
</Wavelength>
</EnergyWavelength>
<InitialStateRef>S.0101.002</InitialStateRef>
<FinalStateRef>S.0101.001</FinalStateRef>
<Probability>
<TransitionProbabilityA><Value units="1/s"> 6.2684E+08</Value></TransitionProbabilityA>
</Probability>
</RadiativeTransition>

26. Deployment Strategy
• All data on the WWW
• Databases stay at their producers’
sites
• All data searchable
VO-PDC Forum, Paris, November 2011

27. VAMDC registry based on IVOA
registry standards
VO-PDC Forum, Paris, November 2011

28. Data Access: TAP-XSAMS
Based on TAP standard
VO-PDC Forum, Paris, November 2011

29. Ingredients & structure of a
VAMDC node

30. VAMDC will provide a registry of A&M
web services

31. The XSTAR spectral modeling code is being
offered as a SOAP web service
Command-based app
XSTAR
uaDB

32. Once XSTAR is available as a web service,
it can be integrated in a web page

34. Workflows maybe published in
scientific social network systems

35. A&M data producer-user communities are
being consolidated with Web 2.0 tools

36. Conclusions
Scientific research is becoming increasingly collaborative
and data-intensive (e-science)
Atomic data production must be scaled up to the extreme
requirements of diverse virtual organizations
Data repositories must be kept fit and integrated for
contemporary purposes, discovery and reuse (data curation)
Data provenance and preservation are of vital importance
Regarding A&M data, VAMDC is addressing most of these
issues
An A&M XML schema (XSAMS) has been released and is
being extended and maintained
If you have A&M databases, you are welcome to set up a
VAMDC node for publication