Atomic & Molecular Lines Data Model Paris Observatory and ESA/ESAC ML Dubernet, P. Osuna, M....

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