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Atomic & Molecular Lines Data Model
Paris Observatory and ESA/ESACML 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
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
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
Structure
LineLevel
QuantumState
QuantumNumber
Process
Model Model
Model
Species
Environment
Laboratory & Observed Lines
Structure
LineLevel
QuantumState
QuantumNumber
Process
Model Model
Model
Species
Environment
Laboratory & Observed Lines
Structure
LineLevel
QuantumState
QuantumNumber
Process
Model Model
Model
Species
Environment
Laboratory & Observed Lines
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
Quantum Number: coupling N
2H+ : rotationN, 2 nuclearSpinI for Nitrogen
level characterized with a single state |NF1F>
N+I1= F
1; F
1+I
2=F
QuantumNumber : Flabel = F
type = totalAngularMomentumF
origin1 = F1
origin2 = I2
numeratorValue = 1
denominatorValue = 1
description = « resulting total angular momentum; coupling of I2 and F
1
SLAPCollaboration:
ESA/ESACParis Observatory
Document status
Goal: achieve the status of a proposed recommendation in the next 4 months.
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)
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.
<RESOURCE type="results"> <DESCRIPTION>IASD Simple Line Access Service</DESCRIPTION> <INFO name="QUERY_STATUS" value="OK"/> <PARAM name="INPUT:WAVELENGTH" ucd="em.wl" utype=” ldm:Line.wavelength” value="30"> <DESCRIPTION> 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 </DESCRIPTION> </PARAM> <PARAM name="INPUT:OBSNO" ucd="obs.id"> <DESCRIPTION> Specify the ISO observation number where this line has been identified </DESCRIPTION> </PARAM>
– Published (de)-excitation rate coefficients
● Rotational (fine, hyperfine)● Ro-vibrational, Vibrational● Currently: 21 Target
molecules
● Perturbers : He, H, H2
● 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
20 by He and H
2
(5K to 1000K – 10 levels)
Basecol Database (www.obspm.fr/basecol)Useful for astrophysicists and physicists
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
User
Web GUI
Apache Server
MySQL Database
SOAP Service
Tomcat/Axis
Client SoftwareUses / develops
HTTP GET Service
Accessing Basecol
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= XMLOUTPUT FORMAT NOT AN ISSUE
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
VOTable answer
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 modelcodes
Observations
spectroscopicdata
Best fit parameters with error bars
Optimization engine
Use existing formats and visualization tools
Define a standard
Query existing databases
Use existing algorithms
Load a model instance
Load observed data file
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
Display of spectra in Specview with identification of lines
DALIA
HITRAN
HITRAN
HITRAN
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
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
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