Development of a Solid Spectroscopy Data Model (SSDM) “Grenoble Astrophysics and Planetology Solid Spectroscopy and Thermodynamics" database service Bernard Schmitt, Damien Albert and the SSDM Expert group* Institut de Planétologie et d’Astrophysique de Grenoble, CNRS / UJF ASOV 17 Jan 2012 1 1

SSDM General Structure SAMPLE INSTRUMENT EXPERIMENT SPECTRA BAND LIST REFERENCES

PLANNING 2010 « Spectrodatabase » Solid Spectroscopy Data Model PLANNING 2010 « Spectrodatabase » Relational database advantages Permits to store a wide range of parameters variations in experiments. Experiment samples can handle complex structures (multiple layers / materials / constituents / precursors). Samples and experiments can have a relation to a parent sample/experiment, enabling full history for those. At term for an advanced use every parameters could be searchable. Molecule database identification standards available in SSDM : InChIKey (International Chemical Identifier). CAS Registry Number (Chemical Abstracts Service). IUPAC Name SSDM Overview 3 3

PLANNING 2010 « Spectrodatabase » Spectrum data model PLANNING 2010 « Spectrodatabase » Spectrum « meta-data » in single table Spectrum data stored in database Advanced Spectrum products Additional spectrum informations displayable Spectrum tables Absorption coefficient tables 4 4

Sample description Sample scientific description SAMPLE LAYERS MATERIALS (grains: simple or complexe)  mixing LAYER 2 LAYER 1 SPECIES (molecular, mineral, atomic)  combinations CONSTITUENTS (phases)  arrangement - pure solid, - molecular mixture, - polymer, - clathrate, hydrate, … - adsorption, absorption, … - heterogeneous polycrystal, - coated grains - crystal with adsorbed molecule - complex mix of constituents, … 5

PLANNING 2010 « Spectrodatabase » Sample & Material model PLANNING 2010 « Spectrodatabase » Heavy relational tables Handle all of the scientific description specificities 6 6

PLANNING 2010 « Spectrodatabase » Parameters set model PLANNING 2010 « Spectrodatabase » Parameters set are a way to store the same meta-datas for different objects Static values are stored in the object table More versatile solution, but difficult to handle simply with datamining tools Necessity of an interoperability layer with communication protocols 7 7

PLANNING 2010 « Spectrodatabase » Import XML Schema PLANNING 2010 « Spectrodatabase » Ensures valid XML documents Human-readable errors 8 8

PLANNING 2010 « Spectrodatabase » Import XML Templates PLANNING 2010 « Spectrodatabase » Can be produced by hand or automated Doesn’t reflect all the complexity of the relational model 9 9

PLANNING 2010 « Spectrodatabase » VO / VAMDC PLANNING 2010 « Spectrodatabase » Part of the VAMDC VO, Registered as service Necessity of a mapping to VAMDC dictionary keywords Interoperability layer to support the TAP protrocol Real-time request with ACL acts as a table-view Query language supported : VAMDC SQL Subset 1 & 2 (VSS) Output language:XSAMS http://www.vamdc.org/documents/standards/ Future evolution : Integration with other VOs 10 10