CDMS AND JPL
MOLECULAR SPECTROSCOPY CATALOGUES
IN A COMMON INFRASTRUCTURE: VAMDC
C. P. ENDRES, H. S. P. MÜLLER, P. SCHILKE, J. STUTZKI,
and S. SCHLEMMER
I. Physikalisches Institut, Universität zu Köln
B. J. DROUIN, S. YU, J. C. PEARSON
Jet Propulsion Laboratory, Pasadena
Stephan Schlemmer, Universität zu Köln
Columbus 2012
• Scientific Challenges: Spectroscopy
Line Lists:
hnij= EJ‘K‘ - EJK
Einstein Coefficients:
Stephan Schlemmer, Universität zu Köln
Columbus 2012
• Scientific Challenges: Collisions
k
Parameters:
Rate Coefficients:
Temperature
Steady State:
Number
Densities:n
Stephan Schlemmer, Universität zu Köln
Columbus 2012
• Scientific Challenges: Astrophysics
Observational
(Un)knowns:
Temperature: T
Number Density:
n(H2)
Populations:
n(J,K)
Stephan Schlemmer, Universität zu Köln
Columbus 2012
• Scientific Challenges: Astrophysics
Stephan Schlemmer, Universität zu Köln
Columbus 2012
• Scientific Challenges: Astrophysics
Stephan Schlemmer, Universität zu Köln
Columbus 2012
VAMDC Databases
•
•
•
•
Data from laboratory experiments & calculations
Spectroscopic data: linelists and their characteristics
(e.g. CDMS / JPL / HITRAN)
Rate coefficients as a function of temperature
(e.g. KIDA, Basecol)
• Cross-sections as function of energy, angles, …
• Many processes: reaction, collisional excitation,
photoreaction
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
ALMA CommunityColumbus
day 2012 2012
Virtual Atomic & Molecular
Data Center (VAMDC):
www.vamdc.eu
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
ALMA CommunityColumbus
day 2012 2012
Key Objectives
• implement VAMDC interface for accessing major
existing databases containing heterogeneous data
and aimed at different users
• enable data queries across multiple DBs that are
focused on specific research topic(s)
• enable data publishing/quality control process for
major A&M data producers
• involve wide user and producer communities in
development and use of VAMDC
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
ALMA CommunityColumbus
day 2012 2012
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
ALMA CommunityColumbus
day 2012 2012
Infrastructure
USER
VAMDCRegistry
CDMS
WEB PORTAL
JPL
HITRAN
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
Software
Libraries
KIDA
…
ALMA CommunityColumbus
day 2012 2012
Infrastructure
USER
VAMDCRegistry
WEB PORTAL
Software
Libraries
Access Protocol: TAP-XSAMS
CDMS
JPL
HITRAN
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
KIDA
…
ALMA CommunityColumbus
day 2012 2012
Infrastructure
USER
VAMDCRegistry
WEB PORTAL
Software
Libraries
XML-Output format: XSAMS
CDMS
JPL
HITRAN
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
KIDA
…
ALMA CommunityColumbus
day 2012 2012
XSAMS
• Standard model for data exchange
within VAMDC is a modified version
of the IAEA’s XML Schema for
Atoms, Molecules and Solids
• Transformation into any other data
format and extraction of data of users
interest is easy and will also be
supported by VAMDC libraries
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
ALMA CommunityColumbus
day 2012 2012
Query DB via HTTP-GET
Data Access Protocol : TAP-XSAMS
Base URL of the database
http://cdms.ph1.uni-koeln.de/DjCDMSdev/tap/sync?
LANG=VSS2
&REQUEST=doQuery
Output
&FORMAT=XSAMS
&QUERY=select * where MoleculeStoichiometricFormula = ´CO´
Query string (SQL like)
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
ALMA CommunityColumbus
day 2012 2012
format
CDMS & JPL: Data Origin
Experimental Linelist
Calculated data
• Laboratory work
• Publications
• State Energies
• Frequencies
• Intensities
• Partition Func.
SPFIT
/
SPCAT
Model
Molecular Parameters
(effective Hamiltonian)
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
ALMA CommunityColumbus
day 2012 2012
CDMS & JPL: Data Origin
Experimental Linelist
Calculated data
• Laboratory work
• Publications
• State Energies
• Frequencies
• Intensities
• Partition Func.
HY=EY
Model
Molecular Parameters
(effective Hamiltonian)
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
ALMA CommunityColumbus
day 2012 2012
CDMS & JPL
•
•
•
•
Common mysql – db structure
Exchange of data (one shopping place)
New entries common in JPL & CDMS
Identification of conflicting entries (all VAMDC DBs)
•
–
–
–
Open issues
Archive old, conflicting entries
Credit for Spectroscopists (Laboratory Work)
Selection advices: scientific board
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
ALMA CommunityColumbus
day 2012 2012
Sustain Nodes & VAMDC
• Build up CDMS & JPL international advisory board
Engage a larger community in CDMS & JPL activities
– Spectroscopists to supply their data via JPL & CDMS
– Theoreticians to improve models based on extended data
– Astronomers to feedback on data requirements and data
quality
– VAMDC networkers to encourage extra services for
consumers and users
VAMDC & Providers & Users
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
ALMA CommunityColumbus
day 2012 2012
Acknowledgments
• DFG (Deutsche Forschungsgemeinschaft) → 2006
• BMBF (Bundesministerium für Bildung und Forschung)
• Virtual Atomic and Molecular Data Centre (VAMDC)
• Spectroscopists for measurements and providing data
• Astronomers for suggestions and comments on the CDMS
Christian Schlemmer,
Stephan
Endres, Universität
Universität
zu Köln
zu Köln
ALMA CommunityColumbus
day 2012 2012