2. Atomic & Molecular Lines Data Model Paris Observatory and ESA/ESAC ML Dubernet, P. Osuna, M. Guanazzi, J. Salgado, E. Roueff MLD acknowledges support from VO-France, MDA project (F. Genova), Paris Observatory Radiative recombinaison (Z, N-1)[level.of.Z(N-1)] + e ---> (Z, N)[level.of.Z(N)] + hv Light – Matter Interaction : bound-bound A(j) + hv ---> A(j') or A(j') ---> A(j) + hv

3. Documents status and perspectives AML DM Current version: 0.5 (30/1/2006) circulated to the DM and DAL groups, as well as to atomic and molecular astrophysicists for comments Goal: achieve the status of a proposed recommendation in the next 4 months. Useful for ETL studies and calibration Requirements: to be implemented by the AM databases communities

4. Requirements: MUST DESCRIBE ● Laboratory measured & fitted linelists – Based on A&M Theoretical Spectroscopy ● Linelists obtained from observed/simulated spectra – Environment, Process ● Atomic and Molecular Species ● Precise enough in order to do science ● Unprecise enough in order to cover observational databases

5. Structure LineLevel QuantumState QuantumNumber Process Model Species Environment Laboratory & Observed Lines

6. Structure LineLevel QuantumState QuantumNumber Process Model Species Environment Laboratory & Observed Lines

7. Structure LineLevel QuantumState QuantumNumber Process Model Species Environment Laboratory & Observed Lines

8. List of Quantum Numbers ● nprincipal ● lElectronicOrbitalAngularMomentu m ● sAngularMomentum ● JtotalAngularMomentum ● LmagneticQuantumNumber ● SmagneticQuantumNumber ● nuclearSpinI_I ● totalNuclearSpinI ● parity (to be removed) ● totalSpinMomentumS ● totalMagneticQuantumNumberS ● totalMolecularProjectionS ● totalElectronicOrbitalMomentumL ● totalMagneticQuantumNumberL ● totalMolecularProjectionL ● totalAngularMomentumJ ● totalMagneticQuantumNumberJ ● totalMolecularProjectionJ ● totalAngularMomentumF ● totalMagneticQuantumNumberF ● totalAngularMomentumJa ● rotationR ● MolecularProjectionR ● asymmetricTau ● asymmetricKa, asymmetricKc ● vibrationNu_i ● vibrationLNu_i ● totalVibrationLNu ● vibronicAngularMomentumK ● VibronicAngularMomentumP ● vibrationSymmetry_i ● hinderedK1 ● hinderedK2

9. Quantum Number: coupling N 2 H + : rotationN, 2 nuclearSpinI for Nitrogen level characterized with a single state |NF 1 F> N+I 1 = F 1 ; F 1 +I 2 =F QuantumNumber : F label = F type = totalAngularMomentumF origin1 = F 1 origin2 = I 2 numeratorValue = 1 denominatorValue = 1 description = « resulting total angular momentum; coupling of I 2 and F 1

10. SLAP Collaboration: ESA/ESAC Paris Observatory Document status Goal: achieve the status of a proposed recommendation in the next 4 months.

11. The purpose of the spectral line query is to allow users/clients to search in a wavelength range for spectral lines. The most basic query parameters will be the minimum and maximum value for the wavelength range. Additional parameters may be used to refine the search or to model physical scenarios. Compulsory parameter : ➢ WAVELENGTH (in meters) Non-compulsory parameters : ➢ CHEMICAL_ELEMENT ➢ INITIAL_LEVEL_ENERGY (in Joules) ➢ FINAL_LEVEL_ENERGY (in Joules) ➢ TEMPERATURE (in Kelvin) ➢ EINSTEIN_A (in s-1)

12. Moreover, the SLAP protocol can be extended at will by each service provider, by adding new query parameters. The protocol provides a mechanism that allow a client to know all the parameters a server provides. In this particular case, the client will use a request with the following parameter : ➢ FORMAT=METADATA Then, the client will get a XML document describing each parameter. It is up to the client to implement a way to use this document.

13. IASD Simple Line Access Service <PARAM name="INPUT:WAVELENGTH" ucd="em.wl" utype=” ldm:Line.wavelength” value="30"> Specify the wavelength spectral range. To be specified in meters. This wavelength will be interpreted as the wavelength in the vacuum of the transition originating the line Specify the ISO observation number where this line has been identified

14. – Published (de)-excitation rate coefficients ● Rotational (fine, hyperfine) ● Ro-vibrational, Vibrational ● Currently: 21 Target molecules ● Perturbers : He, H, H 2 ● 76 collisional systems ● Fully documented and referenced (630 ref.) ● Fitting coefficients, visualisation tools – Linked to CDMS and JPL ● Energy levels, Einstein coefficients, QN – Next: Quantum calculations of Pressure Broadening & Shift Coefficients: H 2 0 by He and H 2 (5K to 1000K – 10 levels) Basecol Database (www.obspm.fr/basecol) Useful for astrophysicists and physicists

16. Updating CDMS and JPL data CDMS/JPL files aspiration Update every week Update Analyze files Insert files in Mysql Matching with Basecol data yes no

18. User Web GUI Apache Server MySQL Database SOAP Service Tomcat/Axis Client Software Uses / develops HTTP GET Service Accessing Basecol

19. Basecol Web Service ● Query for a single molecule – Query for a process – Query for a collider – Query for a temperature range ● Get – Rate coefficients – Theor. and experim. energy levels – Einstein coeff. and statist. weights – Errors – Fits – Documentation Link to PDR: Get collisions only – Query Parameters ● TARGET, COLLIDER ● initial_level, final_level – Return VOTable with ● List of collisions with TARGET + COLLIDER ● Link to energy tables (basecol) ● Link to fitting coefficients Get CDMS/JPL data – Query Parameters ● TARGET, COLLIDER ● initial_level_energy, final_level_energy – Return VOTable with ● List of collisions with TARGET + COLLIDER ● Link to energy tables (basecol) ● Link to CDMS values – Einstein coefficients, frequency, stat. weight... Client for MOLPOP (M. Elitzur) Get collisions, CDMS/JPL – Retrieve all data or some data – Return VOTable and ascii files – mol.lev, mol.aij, mol_col1.kij, mol_col2.kij – Create a file with all names AUTOMATIC ACCESS EXCHANGE LANGAGE= XML OUTPUT FORMAT NOT AN ISSUE

20. Service for DALIA (very close to SLAP) ● Query Parameters – Frequency_min (instead of wavelength_min) – Frequency_max (instead of wavelength_max) – Chemical_element (SLAP non compulsory parameter) – Chemical_element_symmetry (specific to this service) ● Return list of transitions with: – chemicalelement_name, chemicalelement_symmetry – final_level_energy, einstein_coefficient, g_up – quantum_number_tag,id_chemical_element, – data_source, creation_date – Link to quantum numbers (URL) – Link to partition function values

21. VOTable answer

22. Generic Interface to Numerical Codes for Science Data Analysis and Modelling Frédéric Boone (LERMA), Nicolas Moreau (LERMA), Peter Schilke (MPIfR), Dirk Muders (MPIfR), Marie-Lise Dubernet (LERMA) ● New instruments: large amount of data ● Provide an interface – with an number of « public codes » – With different analysis tools – With various visualisation tools ● Common needs ● Optimization loop to fit the model to the data with constraints and error estimation ● Interactivity (control the model parameters) ● Molecular data --> query molecular databases Graphical User Interface model codes Observation s spectroscopi c data Best fit parameters with error bars Optimization engine Use existing formats and visualization tools Define a standard Query existing databases Use existing algorithms

23. Load a model instance Load observed data file

24. Line Lists are displayed in DALIA By default: lines are grouped by molecules (alphabetic order) Can be classified and filtered according to frequency, A-value, energy

25. Display of spectra in Specview with identification of lines

26. DALIA

27. HITRAN

30. Necessary steps before PR: ● Few explanations to modify ● Standardize molecule names, add ionisation stage, Isotopologues ● Level: name ● Quantum State: Symmetry types such as vibronic_Species rovibronic_Species ● Line: Assignment, Pb with Intensity ● Accuracy, Quality, Documentation, Versioning ● Linelists from Observed/Simulated spectra – Get better assessment from astronomers (different communities): new obvious attributes ? – Link to VOTheory, Instrumentation

31. Next actions ● Implementation on DBB – Finish Implementation on Molecular DBB (CDMS, JPL) by VO- Paris + Use in scientific applications – Implementation on VALD DB (I. Kamp) – NIST: Atomic Spect. (Y. Ralchenko) – HITRAN/GEISA ? ● Get returns and see what's missing --> next version – More general DM and Access Protocols for A. & M. Physics: NIST, IAEA, Oackridge, NIFS, Paris Observatory

32. Technical Support ● LERMA: 1 full time Engineer on Atomic & Molecular DBB and VO issues (N. Moreau) ● Paris VO Data Center – 2 ½ full time Engineers – Budget of 45KEuros/year (PPF) – Support from INSU for storage & computing – Support from VO-France for travel