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ASOV Janvier 2012

Development of a Solid Spectroscopy Data Model (SSDM) and the GhoSST DataBase GhoSST “ G renoble Astrop h ysics and Planet o logy S olid S pectroscopy and T hermodynamics" database service Bernard Schmitt , Damien Albert, Philippe Bollard, Lydie Bonal, Maria

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ASOV Janvier 2012

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  1. Development of a Solid Spectroscopy Data Model (SSDM) and the GhoSST DataBase GhoSST “Grenoble Astrophysics and Planetology Solid Spectroscopy and Thermodynamics" database service Bernard Schmitt, Damien Albert, Philippe Bollard, Lydie Bonal, Maria Gorbacheva, (Pierre Volcke) and the SSDM Expert group* Institut de Planétologie et Astrophysique de Grenoble (former LPG), CNRS / UJF ASOV Janvier 2012

  2. Laboratory spectroscopic databases for solids : • - Develop a Solid spectroscopy data model (SSDM) • - Develop a generic database infrastructure (+ some tools) for spectroscopic data of solids (intended to be available to other data producers, in a second step). • - Generate a first new database (GhoSST) covering : • - UV-to-FIR transmission spectroscopy of ices and simple organics • - UV-to-NIR bidirectional reflection spectroscopy of solid surfaces (planetary materials; minerals and ices, meteorites, organics, adsorption, processed, …) • - Raman and Fluorescence micro-spectrometry (minerals, meteorites, organics…) • - Infrared micro-spectroscopy • - Band list of molecular solids and adsorbed molecules •  prototype delivery: July 2011 • VO compliantinfrastructure Task “Newdatabases” of IDIS/Europlanet(WP25) + interoperability/deployment of VAMDC(WP6 / WP4)

  3. Why a Solid Spectroscopy Data Model ? • For efficient interoperability (cross search …) we develop an uniform and as complete as possible description of the solid samples, instruments & techniques used and of the spectral data (spectra and band list) produced by experimentalist of this field. •  Development of a “Solid Spectroscopy Data Model” (SSDM) that we intend to propose to be, at least, an European standard, and possibly an international one. •  Include in the data model schema, up to some limited complexity level, the requirements of most of the European solid spectroscopy data producers (SSDM Expert Group*)

  4. General aims and (current) limitations To describe: - Most Solid samples and their internal structure, up to some degree of complexity, from layers down to atoms - synthetic and natural materials, simple to complex - adsorption on / absorption in solids, processed solids, … - All spectroscopic techniques from VUV up to mm - absorption, reflection (all types), emission, Raman, fluorescence, micro-spectrometry, ellipsometry, ATR, … - All associated types of spectra and their products - from raw calibrated spectra (level 1) to, e.g., optical constants (level 4) - Individual vibration bands of molecules and molecular ions in molecular solids and ad/absorbed on/in other solids (no mineral/rocks except as substrate)

  5. Types of planetary / astrophysical solids - Molecularsolids : ices, volatile molecules, hydrates, clathrates, … • Organicmaterials : simples, polymers, macromolecular, … • Minerals, salts, hydratedminerals, rocks, … • - Natural and extraterrestrialsamples (meteorites, IDP's, Stardust, Lunar, ...) • - Solidswithadsorbed and/or absorbedmolecules (H2O, …) • - Processedsolidswithvarious type of energy sources (UV, ions, …) - Optical components (windows, filters, fibers, reflectors, radiators, ...)

  6. SPECIES OBJECTS SAMPLE MATTERS INSTRUMENT EXPERIMENT PUBLICATIONS SPECTRA BAND LIST SSDM General Structure

  7. SPECIES SAMPLE INSTRUMENT EXPERIMENT PUBLICATIONS SPECTRA SSDM General Structure Molecules Minerals Atoms Minerals Meteorites, … Meteorites, IDPs, … MATTERS OBJECTS FTIR, Gonio, Raman, Fluo, Microscope, … Ices, Minerals, Organics Meteorites, Adsorption… Processings: thermal, pressure, chemical, irradiation, … Ices, simple Organics Adsorption… Transmission, Reflection, Raman, Fluo, Microscopy BAND LIST Lab spectra Observations

  8. Layer 2 Layer 1 Sample description The most complex part for solids !!! SAMPLE LAYERS  superposition MATERIALS (grains: simple or complexe)  mixing n n MATTER Object  Description MATTER Sample  Description complex simple - Meteorites, natural organics, … - rocks, … - complex mix of constituents or species - macro-species, … 1 1 SPECIES (molecular, mineral)  combinations ATOMS (isotopes) CONSTITUENTS (phases)  arrangement n Mineral rock n n n n - pure solid, molecular mixture, - polymer, clathrate, hydrate, … - adsorption, absorption, … - heterogeneous polycrystal, - coated grains, … - crystal with adsorbed molecule

  9. Sample-Layers-Materials description Layer 2 Layer 1 SAMPLE LAYERS MATERIALS n Sample n

  10. Materials-Constituents-Species description MATERIALS CONSTITUENTS SPECIES n n

  11. Instruments and Techniques • - The instrument is defined by “instrument and technique descriptions” and by "spectral parameters". • Depending on the instrument and technique there are also additional or optional "spatial parameters", "angular parameters", "polarization parameters", and/or "Raman source parameters". • Measurement technics • - absorption, reflection (bidirectional, directional-hemispheric, specular) - emission (hemispheric, directional, …) • - Raman, fluorescence, infrared microscopy • Spectral / Angular / Spatial • - range • - resolution • - sampling, … • polarization, …

  12. Experiment An Experiment is defined as one or a series of spectrum measurement(s) of a single sample with an unique instrument and one of its technique. During an experiment : - several types of instrument (measurements) parameters can be changed (e.g. goniometer angles, spectral range, …) without limitation. - a sample can be subjected to simple changes of a single parameter.

  13. Spectral products: spectra • The spectroscopic data consist of a spectrum file and some "file and spectrum information". The spectrum is linked with an "experiment" which connect to the "sample" and the "instrument parameters" used. • Case of transmission spectroscopy: • Transmission spectrum (level 1) • Normalized absorbance spectrum (level 2) • Absorption coefficient spectrum (level 3) • Optical constants spectrum (level 4) • - reflectionspectra, polarizedspectra, BRDF, spectral scatteringfunctions • - emissionspectra, spectral emissivity, … • - Raman, Fluorescence, micro-spectroscopy, …

  14. Spectral products: spectra - Absorbance spectra (level. 2) Optical constants (level. 4)

  15. Spectral products: vibrations band list A band list contains individual information on each known vibration bands of one particular species inside a constituent in a given phase and physical conditions. This band information may have different and complementary origins in term of measurement type (absorption, reflection, emission, Raman, …) - Description of the molecule in its constituent, and the physical conditions - Description of the vibration band: - Frequency [+ uncertainty] - Width (FWHM) [+ uncertainty] - Peak Intensity (abs. coeff., or k) [+ uncertainty] - Integrated intensity (abs. coeff., or k) [+ uncertainty] - Vibration mode (ex: 2n1 + n2 + 3 n3) - Vibration mode type (ex: O-H stretching) - Reference list (1st measurement/attribution)

  16. Spectral products: molecular parameters list The molecular parameters list contain quantum numbers and interaction parameters on defined molecular solid. Derived from the analysis and attribution of the known absorption bands and allow to calculate the band position (and intensity ?) of the fundamental, overtone and combination internal vibration modes, measured or not. This band information may have different and complementary origins in term of measurement type (absorption, reflection, emission, Raman, …) - Description of the molecule in its constituent, and the physical conditions - Description of the vibration parameters: - Fundamental modes - Vibration parameters and band position equation - Reference list (model, parameter)

  17. Dictionary of the Solid Spectroscopy Data Model (SSDM version 0.3.4e).

  18. SSDM implementationschema Experiment Exp. Param. Instrument Spectra Publis Opt. Cte User Sample Band list Material Species GhoSST Prototype

  19. SSDM + GhoSSTImplementation : planning • Samples:Layers/Material/Constituents Stable Done • Species: • Molecular and atomic DoneDone • Minerals DoneTBD soon • Matters: • Minerals / Rocks  DoneTBD soon • Meteorites  Draft TBC TBD • Instruments/techniques: • Transmission + reflection  DoneDone • Emission + Raman/Fluo  DoneDone • Spectra and products: • Transmission  DoneDone • Reflection  DoneDone • Emission + Raman/Fluo  DoneDone • Band lists • Molecularsolids+ adsorption  in progress TBD • Publications  Donein progress

  20. Data feeding: planning For prototype of GhoSST • Samples: Layers/Material/Constituents Test set+ TBD • Species: • Molecular and atomic PartlyDone + TBC • Minerals TBD • Matters: • Minerals TBD • Meteorites  TBD • Spectra and products: • Transmission / molecularsolids  Test set + TBD • Reflection / ices (H2O, CO2)  Test set + TBD • Reflection / minerals + adsorption Test set + TBD • Raman / Meteorites  TBD • Band lists • Molecularsolids+ adsorption  TBD

  21. Ongoing developments: SSDM • Extensions of SSDM • Completion of the band list DM (vibration modes of solids, …) • Development of “matters” data model: meteorites • Gas phase (XSAMS) and solid phase (SSDM) datamodels Mapping • Data validation • Scientific validation of spectra (quality, errors, analysis, metadata, …) • Band list : Analysis of spectra, bibliography compilations, … • Tools for determination of vibration modes in solids & bands prediction • Feeding GhoSST database • Species: molecules (continued), minerals • Matters: mineral samples, meteorites, • Spectra: samples, instruments, spectra (transmission, reflection, Raman) • Band list: lab data + critical biblio compilation • Still a lot of work to bedone! •  Public version of GhoSST: July 2012

  22. Ongoing developments: GhoSST • GhoSST: data import and validation • Administration tools for database feeding interface (data import & survey) • Metadata validation by logical checks on parameters • Update and correction tools • Generic database: adaptation to other data producers • GhoSST: data query, comparison and delivery • User tools for data consultation (favorites, download history, email warning…) • Advanced data visualization and comparison tools • Export in different formats + conversions • Development of VO data access layer • GhoSST: development of “Band list” interface • Database feeding tools • Query and visualization tools – links with spectra • Delivery formats • Integration in the VO layer •  Public version of GhoSST: July 2012

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