1. VAMDC Virtual Atomic and Molecular Data Centre http://www.vamdc.eu (.org) http://www.vamdc.eu Coordinator: M.L. Dubernet 1,2 on behalf of the VAMDC Consortium 1 LUTH, UMR CNRS 8102,Observatoire de Paris 2 LPMAA, UMR CNRS 7092, Université Pierre et Marie Curie Astrochemistry Workshop, Amsterdam, April 2011

2. Agenda General Overview of VAMDC Program – Partners, Objectives, Program of Work Science Cases Mid-Term Achievements Astrochemistry Workshop, Amsterdam, April 2011

3. 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 E-Science Infrastructures programme, started July 2009, until end 2012. Consortium: 15 partner institutes from six EU and three non-EU countries + external partners – Astrochemistry Workshop, Amsterdam, April 2011

4. VAMDC in a nutshell 26 Different Departments and about 108 people: about 68 Full Time Equivalent for 42 months Connecting Europe to Russia, Central Europe, South America, North America  Aim at worldwide connection Connecting Different Fields of Producers of Atomic and Molecular Physics and Chemistry Connecting A.& M. Producers to A. & M. Users Connecting to Research/E-Infrastructures: Euro-VO (IVOA), Europlanet, HELIO Astrochemistry Workshop, Amsterdam, April 2011

5. Schematic diagram of the VAMDC infrastructure Astrochemistry Workshop, Amsterdam, April 2011 Registry = Yellow Pages  Cambridge & Paris Observatory

6. Core databases Developed and maintained at partner institutes, about 20 databases Atomic data for astrophysics − 7 databases Molecular data − 8 databases Solid Spectroscopy data − 2 databases Reaction rate data for astrophysics – 2 databases + 2 Technological Nodes Institute of Astronomy: Cambridge University VO-Paris Data Center: Paris Observatory Astrochemistry Workshop, Amsterdam, April 2011

7. CHIANTI Astrogrid (service) KIDA BASECOL CDMS VALD VOPARIS (services) CH4 STARK-B SPECTR-W3 Tomsk NIST CFA CO2, O3, H2O Moscow Uppsala Venezuela TIPTOPBase, xstarDB PAH LASP UMIST Astrochemistry Workshop, Amsterdam, April 2011 Emol GhoSST HITRAN

8. Vienna Atomic Line Database VALD3 is aimed at research and applications in the range of temperatures between 10 3 and 10 5 K and wide range in pressure and chemical composition. 60 million atomic transitions, Nearly 60 chemical elements, 3 ionization stages, up to 6 for some, soon up to 9. Di-atomic molecules: 30 millions for TiO including 5 isotopes of Titanium. More coming soon. Atomic transition information: Wavelength (Ritz and measured, when available), Species ID, Oscillator strength, Energies of the levels, Total angular momentum quantum numbers J, Landé factors, Line broadening: natural, Stark and van der Waals, Coupling for each level, Unified term designations, Electronic configuration, when available Stellar Physics – GAIA - Upsalla (N. Piskunov), Vienna (W. Weiss), Moscow (T. Ryabchikova) Astrochemistry Workshop, Amsterdam, April 2011

9. CHIANTI Cambridge University, DAMTP (G. del Zanna & H. Mason) CHIANTI is an atomic database for spectroscopic diagnostics of astrophysical plasmas; it is the preferred reference database in solar physics Astrochemistry Workshop, Amsterdam, April 2011 It lists experimental and calculated wavelengths, radiative data and rates for electron and proton collisions

10. Emol Open University (N. Mason) EMol Database contains a comprehensive list of critically evaluated and regularly updated measured and calculated cross sections for electron interactions with molecular systems. Astrochemistry Workshop, Amsterdam, April 2011 It is of interest for the plasma industry, and for the disciplines of discharge physics, fusion, aeronomy and radiation chemistry.

11. CDMS/JPL University of Cologne (S. Schlemmer) & B. Drouin (JPL) http://www.ph1.uni-koeln. de/ vorhersagen/ http://spec.jpl.nasa.gov/ http://spec.jpl.nasa.gov/ CDMS - Cologne Database for Molecular Spectroscopy provides recommendations for spectroscopic transition frequencies and intensities for atoms and molecules in the frequency range 0-10 THz. The CDMS has a MoU with its US counterpart, the JPL Jet Propulsion Laboratory Submillimeter Catalogue. – New Outputs will provide explicit quantum numbers Astronomical interest and for studying the Earth atmosphere Astrochemistry Workshop, Amsterdam, April 2011

12. Published (de)-excitation rate coefficients Rotational (fine, hyperfine), Ro-vib., Vib. Currently: 47 Target molecules; Perturbers : electrons, He, H, H 2 130 collisional systems Fully documented and referenced (759 ref.) Fitting coefficients, visualisation tools Energy levels, Einstein coefficients, QN Fully checked and evaluated Basecol Database (basecol.obspm.fr) Paris Observatory Collaboration: Bordeaux, Besançon, Grenoble, Madrid, Durham P.I. = ML Dubernet Linked to CDMS and JPL Astrophysical Applications

13. GhoSST Observatory of Grenoble (B. Schmitt) http://ghosst.obs.ujf-grenoble.fr GhoSST (Grenoble astrophysics and planetology Solid Spectroscopy and Thermodynamics,) database service, offers spectroscopic laboratory data on molecular and atomic solids from the near UV to the far-infrared. Solid Spectroscopy Data Model ISM and Planetology Applications Astrochemistry Workshop, Amsterdam, April 2011

14. LASP LASP (Laboratorio di Astrofisica Sperimentale) Database (http://web.ct.astro.it/weblab/ dbindex.html#dbindex), contains – (i) infrared (IR) spectra of molecules in the solid phase for both pure species and their mixtures before and after processing with energetic ions and UV photons – (ii) IR optical constants of molecules in the solid phase and after processing with energetic – (iii) band strengths of the IR absorption bands – (iv) density values of frozen samples ISM and Planetology Applications Observatory of Catania (G. Leto, M. E. Palumbo) Astrochemistry Workshop, Amsterdam, April 2011

15. UdfA (UMIST) Queen’s University of Belfast (T. Millar) http://www.udfa.net/ University of Manchester Institute of Science and Technology (UMIST) database for astrochemistry It provides reaction rate data and related software for chemical kinetic modelling of astronomical regions. ISM and Planetology Applications Astrochemistry Workshop, Amsterdam, April 2011

16. KIDA Observatory of Bordeaux (V. Wakelam) http://kida.obs.u-bordeaux1.fr KIDA - KInetic Database for Astrochemistry contains data on chemical reactions used in the modelling of the chemistry in the interstellar medium and in planetary atmospheres ISM and Planetology Applications Astrochemistry Workshop, Amsterdam, April 2011

17. PAH Observatory of Cagliari (G. Mulas) and « ex-CESR » (C. Joblin) http://astrochemisty.ca.astro.it/database/ PAHs (Polycyclic Aromatic Hydrocarbon) and carbon clusters spectral database provides a number of properties for a sample of presently about 60 species in four charge states: anion, neutral, cation and dication. The properties include general energetic such as electron affinity and ionisation energies, static polarizability, permanent dipole moment, van der Waals coefficients, symmetry, multiplicity, and optimised geometry of the ground electronic state; harmonic vibrational analyses, i. e. normal modes, their frequencies and IR activities; and vertical electronic photoabsorption cross-sections and complex frequency- dependent electronic polarisabilities in the linear regime. ISM and Planetology Application Astrochemistry Workshop, Amsterdam, April 2011

18. Spectr-W 3 Spectr-W 3 atomic database (http://spectr-w3.snz.ru), lists experimental, calculated, and compiled data on ionization potentials, energy levels, wavelengths, radiation transition probabilities and oscillator strengths, and also parameters for analytic approximations for electron-collision cross-sections and rates for atoms and ions.http://spectr-w3.snz.ru Astrophysical Applications & Fusion Russian Federal Nuclear Centre All-Russian Institute of Technical Physics (RFNC VNIITF - Snezhinsk, Chelyabinsk Region, Russia) – P. Loboda Astrochemistry Workshop, Amsterdam, April 2011

19. The V.E. Zuev Institute of Atmospheric Optics (IAO) in Tomsk CDSD - The Carbon Dioxide Spectroscopic Databank (http://cdsd.iao.ru and ftp://ftp.iao.ru/pub/CDSD- 2008), containing calculated spectral line parameters for seven isotopologues of carbon dioxide "Spectroscopy of Atmospheric Gases" (http://spectra.iao.ru), containing the well-known databases such as HITRAN, GEISA and HITEMP. V. Perevalov Earth, Planets (Solar and Exo), Brown Dwarfs W@DIS - Water Internet @ccessible Distributed Information System (http://wadis.saga.iao.ru) lists experimental water-vapour spectroscopy data from the literature and calculated line lists. W@DIS contains energy levels, transition positions and line intensities, and line profile characteristics. A. Fazliev in collaboration with J. Tennyson (UCL) Astrochemistry Workshop, Amsterdam, April 2011

20. S&MPO Spectroscopy & Molecular Properties of Ozone) relational database (http://ozone. iao.ru and http://ozone.univ-reims.fr/) contains spectral line parameters for the ozone molecule, experimental UV cross-sections, information on ozone’s molecular properties, updated reference lists classified by type as well as programs and extended facilities for user applications. Earth, Exo-Planet ? IAO-Tomsk (V. Perevalov) and University of Reims (V. Tyuterev) Astrochemistry Workshop, Amsterdam, April 2011

21. CH 4 Database Institut Carnot de Bourgogne (V. Boudon) Database of line parameters for the three isotopologues of methane ( 12 CH 4, 13 CH 4 and CH 3 D) with positions, intensities, lineshape parameters from FIR to Visible Methane is a major greenhouse pollutant on Earth and an important constituent of many astrophysical bodies (giant planets, Titan, dwarf planets, brown dwarfs, methane stars, exoplanets). Modelling methane absorption over a wide spectral range is essential to retrieve methane vertical profiles, minor species abundances and surface propertie. Astrochemistry Workshop, Amsterdam, April 2011

22. Stark-B This is a database of the theoretical widths and shifts of isolated lines of atoms and ions due to collisions with charged perturbers, obtained within the impact approximation. This database is devoted to modelling and spectroscopic diagnostics of stellar atmospheres and envelopes. In addition, it is also relevant to laboratory plasmas, laser equipment and technological plasmas. The database is currently developed in Paris, and a mirror is planned in Belgrade Astronomical Observatory of Belgrade (S. Dimitrijević) and Paris Observatory (S. Sahal-Bréchot) Astrochemistry Workshop, Amsterdam, April 2011

23. TIPTOPBASE, OPSERVER, XSTAR C. Mendoza (IVIC), N. Nunez (CPTM) in collaboration with Cambridge (G. Rixon) & Paris Observatory (C. Zeippen) TIPTOPbase located at the Centre de Données astronomiques de Strasbourg, France contains: TOPbase (http://cdsweb.u-strasbg.fr/topbase/topbase.html), listing atomic data computed in the Opacity Project, namely LS-coupling energy levels, gf-values and photoionization cross sections for light elements (Z ≤ 26) of astrophysical interest. TIPbase (http://cdsweb.u-strasbg.fr/tipbase/home.html). Intermediate-coupling energy levels, A-values and electron impact excitation cross sections and rates for astrophysical applications (Z ≤ 28), computed by the IRON Project. Opserver, located at the Ohio Supercomputer Center, USA, (http://opacities.osc.edu/), a remote, interactive server for the computation of mean opacities for stellar modelling using the monochromatic opacities computed by the Opacity Project. XSTAR database, used by the XSTAR code (http://heasarc.gsfc.nasa.gov/ docs/software/ xstar/xstar.html) for modelling photoionised plasmas. Stellar Physics Astrochemistry Workshop, Amsterdam, April 2011

24. HITRAN/HITEMP J. Tennyson (UCL) & L. Rothman (CfA, Boston) http://www.cfa. harvard.edu/hitran/ -HIgh-resolution TRANsmission molecular absorption database. It lists individual line parameters for molecules in the gas phase (microwave through to the UV), photoabsorption cross-sections for many molecules, and refractive indices of several atmospheric aerosols. HITEMP, a high temperature extension to HITRAN. So far HITEMP contains data for water, CO2, CO, NO and OH. Earth, Planets, Exo-Planets Astrochemistry Workshop, Amsterdam, April 2011

25. External Partner: NIST Y. Ralchenko Atomic Spectra Database (http://physics.nist.gov/asd3) listing critically evaluated data on about 77,000 energy levels and 144,000 spectral lines from atoms and ions of 99 elements. The Handbook of Atomic Spectroscopic Data (http://physics.nist.gov/Handbook) listing energy levels and prominent spectral lines for neutral and singly ionised atoms. The Spectral Data for the Chandra X-Ray Observatory database (http://physics.nist.gov/chandra) presenting critically compiled wavelengths (20 A to 170 A), energy levels, line classifications, and transition probabilities for several astrophysically important elements. SAHA, The NLTE plasma population kinetic modeling database containing theoretical data (http://nlte.nist.gov/SAHA). Three bibliographic databases providing references on atomic energy levels and spectra, transition probabilities and spectral line shapes and line broadening. Astrochemistry Workshop, Amsterdam, April 2011

26. 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 modeling chemically active plasmas. Astrochemistry Workshop, Amsterdam, April 2011

27. User Communities cont’d Lighting – A&M databases needed for development of future light sources – new working gas species, e.g. Xe, and metal alloys such as InSb (Indium antimonide) 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 Astrochemistry Workshop, Amsterdam, April 2011

28. 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 propose new extensions and develop standards for solid spectroscopy 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 Astrochemistry Workshop, Amsterdam, April 2011

29. Work packages – Management and Networking Activities 1.Project Management – financial control, reporting to EU, web site, wiki – appointing Strategic Advisory Board (external experts) and interacting with it 2.Scientific/Technical Coordination – project planning and progress monitoring – work package leader meetings – interaction with external projects, e.g. IVOA, EuroPlanet, HELIO 3.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 Astrochemistry Workshop, Amsterdam, April 2011

30. Work packages – Service Activities 4.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 5.Support to the Infrastructure – Maintainance and monitoring of the infrastructure – Technical support to users – Data preservation – backup and mirroring – Quality assurance and testing Astrochemistry Workshop, Amsterdam, April 2011

31. Work packages – Joint Research Activities 6.Interoperability – extension of data model and XML schema (XSAMS), e.g. different description of molecular states, description of line shapes, Solid Spectroscopy – creation of dictionaries, definition of access protocols and query languages, definition of registry structure 7.Publishing Tools – developing tools and formulating procedures to include new atomic and molecular data into VAMDC Astrochemistry Workshop, Amsterdam, April 2011

32. XSAMS/VAMDC Development Group IAEA, Austria Bas Braams D. Humbert Observatory Paris 1 /LPMAA 2, France 1,2 M.L. Dubernet 1 E. Roueff 2 M. Doronin Oak Ridge Nat. Lab, USA D.R. Schultz VNIITF, Russia S. Gagarin P.A. Loboda NIST, USA Yu. Ralchenko UCL, UK J. Tennyson, C.Hill Uppsala Univ., Sweden N. Piskunov

33. XSAMS tree XSAMS Methods Functions Data sources ObjectsProcesses AtomsMolecules SolidsParticles Nonrad.Radiative Collisions

34. XSAMS: data sources May include: Authors Production date Source category Journal Database Private communication Book Report … Universal Resource Identifier Digital Object Identifier Editors Publisher City Comments (any other relevant information) Traceability of data origins: a must!

35. XSAMS: radiative data Initial and final states Transition energy, wavelength (air or vacuum), wavenumber, frequency Observed Theoretical Ritz Transition probability and derivatives (f, gf, log(gf), line strength S) Multipole order E followed by one or more digits (E1, E2,…) M followed by one or more digits (M1, M2,…)

36. XSAMS: collisions Collisions Initial states Intermediate states Final states Threshold Tabulated dataFit data Process class Validity limits Accuracy Fit function Fit parameters Physical uncertainty Data XY

37. Development of a Solid Spectroscopy Data Model (SSDM) and GhoSST DB GhoSST “Grenoble Astrophysics and Planetology Solid Spectroscopy and Thermodynamics" database service Bernard Schmitt, Damien Albert and the SSDM Expert group* Institut de Planétologie et Astrophysique de Grenoble (former LPG), CNRS / UJF

38. Solid Spectroscopy DM General Structure SAMPLEINSTRUMENTEXPERIMENTSPECTRAPUBLICATIONSBAND LIST SPECIES MATTERS

39. Sample description The most complex part for solids !!! LAYERS  superposition MATERIALS (grains: simple or complexe)  mixing CONSTITUENTS (phases)  arrangement SPECIES (molecular, mineral)  combinations - pure solid, molecular mixture, - polymer, clathrate, hydrate, … - adsorption, absorption, … - heterogeneous polycrystal, - coated grains, … - crystal with adsorbed molecule SAMPLE Layer 2 Layer 1 n n ATOMS (isotopes) n n MATTER Sample  Description MATTER Object  Description 1 1 n n - complex mix of constituents or species - macro-species, … simple complex n Mineral rock - Meteorites, natural organics, … - rocks, …

40. Work packages – Joint Research Activities Astrochemistry Workshop, Amsterdam, April 2011

41. VAMDC-BASECOL Java interface 15 September 2015Paris41 M. Doronin, Paris

42. VAMDC-VALD Python interface 15 September 2015Paris42 T. Marquardt, Uppsala University

43. Work packages – Joint Research Activities 8.New mining and Integration Tools – tools for manipulation of data, e.g. cross-matching data from different databases – advanced data mining services: data access work flows targeted at specific user groups, e.g. solar physics, astrochemistry Astrochemistry Workshop, Amsterdam, April 2011

46. Tool for cross-matching Heteregeneous data: Here spectroscopic data and collisional data L. Nenadovic, Paris

47. Astrochemistry Workshop, Amsterdam, April 2011

48. G. Rixon: March 2011

49. Science Cases For the Astrochemistry community Astrochemistry Workshop, Amsterdam, April 2011

50. 2nd Annual Meeting, March 2011 50

51. VAMDC infrastructure and models of interstellar clouds PDR codes models the physics and chemistry of interstellar clouds Radiative transfer Thermal processes Chemistry Outputs : Profiles (structure as a function of depth) Abundances Level excitation (H 2,HD, C, C+, CO, O2, H 2 O, …) Temperature Density Heating and cooling rates Local emissivities... Column densities Line intensities Spectrum F. Le Petit

52. They require atomic and molecular data : Atomic and molecular levels Radiative transitions (Einstein coefficients, life time, …) Collision rates with major partners (H, H 2, electrons, He) Chemical reaction rates Need complete data sets Interpretation of new instruments require to treat in detail more and more species VAMDC infrastructure can be used to discover easily data build complete sets of data get data in standard format => Simplify the development of such codes Meudon PDR code Thousands chemical reactions Computation of line intensities (from UV to sub mm) for tens of species 30 000 UV H2 lines 318 H 2 ro-vib. levels in the ground elect. level Meudon PDR code Thousands chemical reactions Computation of line intensities (from UV to sub mm) for tens of species 30 000 UV H2 lines 318 H 2 ro-vib. levels in the ground elect. level F. Le Petit

53. 2nd Annual Meeting, March 2011 53 CATS Project – ASTRONET – P. Schilke (Univ. Of Cologne)

54. VAMDC - Achievements All databases able to answer queries and send back information in standardized format Portal From which you can query any VAMDC databases Standalone Tools to query VAMDC databases and manipulate retrieved files – Example of cross-matching of spectroscopic and collisional data in order to produce combined sets directly usuable in astrophysical tools Astrochemistry Workshop, Amsterdam, April 2011

55. VAMDC level-1 release As presented to SAB meeting, September 2010

56. Line lists: query We can extract line lists from VAMDC data-services Start with a query to the services: constrain by wavelength A demonstration web-portal provides a UI (This picture captured from http://casx019-zone1.ast.cam.ac.uk/xsamswithdisplay/)http://casx019-zone1.ast.cam.ac.uk/xsamswithdisplay/) (Subsequent pictures in this example are from the same site. )e site. )

57. Line lists: links to results Now we have links to results from all suitable databases The portal has composed the links using the registry and the standard protocol for the data services Following each link triggers a query on that database (Image show results of submitting query form)

58. Line lists: raw XSAMS The raw XSAMS output has all the details Save this to disc if you want to process it locally: it’s XML Not pretty; and more information than we need here

59. Line list: rendered The portal extracts the line list from the XML as a web page This is just one possible transformation of XSAMS - other extracts are easily coded up

60. For GAIA: Simulated Spectra used to train GAIA pipeline- Done using VAMDC Portal+ MARCS model using both VALD for atomic data and CDMS for CN data (Aks Questions to N. Piskunov) ICAMDATA, Vilnius, Sept 201060 Need More Data from Other Databases, i.e Collisions (NLTE effects)

61. Quantities that can be handled for now Any atom or molecules with PAH, Solids Theoretical/Experimental Radiative processes Non-Radiative Inelastic and Reactive Collision Line parameters (broadening/shifting) with Environment Astrochemistry Workshop, Amsterdam, April 2011 EXTENSIBLE

62. 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. Astrochemistry Workshop, Amsterdam, April 2011

63. Open to Any Producers & Users from June 2012 Open to Producers to include their data within VAMDC environment – In existing databases – Building their own database (Django publishing tools for example) and registrying it to VAMDC registries Open to users to include VAMDC developed software into their own applications – Licencing will allow any use All Softwares & Documentation From June 2012 at http://www.vamdc.eu (org)http://www.vamdc.eu Astrochemistry Workshop, Amsterdam, April 2011