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ASSESSMENT OF SPECTROSCOPIC DATABASE ARCHIVES FOR PLANETARY ATMOSPHERE STUDIES N. Jacquinet-Husson, N.A. Scott, A. Chédin, R. Armante Laboratoire de Météorologie Dynamique, Ecole Polytechnique, Palaiseau, France [email protected]/ Phone +33 1 69334802 SPECTROSCOPIC DATABASES FOR ATMOSPHERIC REMOTE SENSING AND INTERSTELLAR AND CIRCUMSTELLAR STUDIES COMPOSITION OF THE ATMOSPHERES AROUND SOLAR SYSTEM OBJECTS CLASSES OF ATMOSPHERES SOLAR SYSTEM MAIN COMPONENTS (non exhaustive lists) CURRENT MAINLY INFRARED PUBLIC WEB ACCESSIBLE DATABASES OBJECT Database H2-He atmospheres JUPITER H2, He, CH4, C2H2, C2H6, C2H4, H2O, C4H2, C6H6 C6H6, C3H4, NH3, PH3, GeH4, CO, AsH3, CO2,… SATURN H2, He, CH4, C2H2, C2H6, C3H4,CH3, C3H8, NH3, PH3, GeH4, H2O, AsH3,..… URANUS H2, He, CH4, ....... NEPTUNE H2, He, CH4, C2H4, C2H2, H2S(?), NH3 (?), CH3, ……………… -------------------------------------------------------------------------------------------------------------------------------------------------Terrestrial CO2 VENUS CO2, N2, SO2, H2SO4, CO, O, N2, O3, atmospheres HCl, HF, Ne, H2S , OCS, H, H2, He FeCl3(?), H2O, O2, Cl, ClO, ClO2, COCl, .. MARS CO2, N2, Ar, O2, H2O, CO, H2O, O3, OH, HO2, H, D, HDO, Ar, Ne, Kr, Xe, … -------------------------------------------------------------------------------------------------------------------------------------------------N2 atmospheres TITAN N2, CH4, O2, Ar, CO, C2H6, C3H8, H2O, CO, CO2, C2H4, NH3, HCN, C2N2, HC3N, CH3CN, C4H2, CH2CCH2, …. EARTH N2, O2, Ar, H2O, CO2, O3, N2O, CH4, NO, SO2, NO2, HNO3, OCS, NH3, HCN, H2CO, … PLUTO N2, CO, CH4, ….. TRITON N2, CO, CH4, -------------------------------------------------------------------------------------------------------------------------------------------------Volcanic IO SO2, …. -------------------------------------------------------------------------------------------------------------------------------------------------Exospheres MOON Na, K, ….. MERCURY Na, K, ……. of the giant planets -------------------------------------------------------------------------------------------------------------------------------------------------Comae COMETS H2O, CH4, CO, CO2, CH3OH, ….. Summarized Contents Spectral Range (cm-1) # Species # Isotopes (individual lines) HITRAN-04 (High Resolution Transmission) http://cfa-www.harvard.edu/HITRAN GEISA-03 (Gestion et Etude des Informations Spectroscopiques Atmosphériques) http://ara.lmd.polytechnique.fr 3 components - Individual line parameters (terrestrial) - Absorption cross-sections IR et UV - Refractive indices of aerosols 3 sub-databases - Individual line parameters (terrestrial and planetary) - Absorption cross-sections IR et UV - Aerosols 0.0 to 25,233 37 93 1,734,469 0.0 to 35,87 42 96 1,668,371 CURRENT MAINLY MICROWAVE PUBLIC WEB ACCESSIBLE DATABASES Database Summarized Contents JPL Catalog (Jet Propulsion Laboratory Catalog) http://spec.jpl.nasa.gov Spectral Range (cm-1) # species - Molecules - Radicals - Atoms (terrestrial and astrophysics) 0 to 100. 340 2,664,111 (Cologne Database for Molecular Spectroscopy) - Molecules - Radicals - Atoms (astrophysics) 0 to 100. 280 ~ 2,000,000 SUMMARIZED CONTENTS OF HITRAN-04 AND GEISA-03 INDIVIDUAL LINE LISTS OTHER SPECTROSCOPIC DATABASES OF INTEREST MAINLY INFRARED H 2O CO2 O3 N 2O CO CH4 O2 NO SO2 NO2 NH3 PH3 HNO3 OH HF HCl HBr HI ClO OCS H2CO O NO+ GEISA-03 # lines 58726 76826 319248 26681 13515 216196 6290 99123 38853 104224 29082 11740 171504 42866 107 533 1294 806 7230 24922 2701 HITRAN specific HITRAN specific HITRAN-04 # lines 63196 62913 311481 47835 4477 251440 6428 102280 38853 104223 29084 11790 271166 42273 107 613 1293 806 7230 19920 2702 2 1206 Molecule C 2H 6 CH3D C 2H 2 C 2H 4 GeH4 HCN C 3H 8 C 2N 2 C 4H 2 HC3N HOCl N2 CH3Cl H 2O2 H2S HCOOH COF2 SF6 C 3H 4 HO2 ClONO2 HOBr CH3OH GEISA-03 # lines 14981 35518 3115 12978 824 2550 8983 2577 1405 2027 17862 120 18344 100781 20788 3388 83750 11520 3390 38804 32199 HITRAN specific HITRAN specific * HITEMP (High temperature database of HITRAN) HITRAN-04 #l ines 4749 isotope of CH4 3517 12978 GEISA specific 4253 GEISA specific GEISA specific GEISA specific GEISA specific 16276 120 31119 100781 20788 24808 70601 22901 Supl. GEISA specific 38804 32199 Supl. 4358 19899 Supl.: Molecular species relegated to the supplemental directory of HITRAN * MIPAS (Michelson Interferometer for Passive Atmospheric Sounding) http://www.ifac.cnr.it/retrieval/database.html * ATMOS (Atmospheric Trace Molecule Spectroscopy) http://remus.jpl.nasa.gov/atmos/atiss.html [email protected] * SAO (The Smithonian Astrophysical Observatory Database SAO92) [email protected] MAINLY MICROWAWE * NIST (National Institute of Standard and Technology Physical Reference data) http://physics.nist.gov/PhysRefData/ MERGING SPECTRAL DATA CATALOGS ? BEAMCAT: The Bernese atmospheric multiple catalog access tool: a tool for users of popular spectral catalogs Concept of meta catalog: * provides links between identical quantum mechanical REFERENCES L.S. Rothman et al. JQSRT 96 (2005) 139-204 N. Jacquinet-Husson et al. JQSRT 95 (2005) 429-467 and Proc. of the 13th international study conference (ITSC-13), Sainte-Adèle, Canada, 28 Oct-4 Nov. 2003) # transitions CDMS http://www.cdms.de Molecule # Transitions transitions listed in different catalogs, unlike a merged spectral line catalog ; * does not contain any spectral parameters http://www.iapmw.unibe.che/research/projects/BEAMCAT/ PARAMETERS FOR LINE-BY-LINE TRANSITIONS CHARACTERIZATION IN GEISA-03 IN HITRAN-04 Parameter ID Parameter ID M I ν S A γair γself E’’ nair δair V’ V” Q’ Q’’ Ierr Iref * g’ g’’ Meaning, Units, Comments Meaning, Units, Comments Molecule number [ HITRAN chronological assignment] Isotopologue number [Ordering within a molecule by terrestrial abundance] Vacuum wavenumber cm-1 Intensity cm-1/ (molecule·cm-2) at standard 296K Einstein A-coefficient s-1 Air-broadened half-width (HWHM) at 296K cm-1atm-1 Self-broadened half-width (HWHM) at 296K cm-1atm-1 Lower-state energy cm-1 Temperature-dependence exponent for γair unitless [γair (T) = γair (T0)×(T0/T)nair ] Air pressure-induced line shift cm-1atm-1 at 296K Upper-state “global” quanta Lower-state “global” quanta Upper-state “local” quanta Lower-state “local” quanta Uncertainty indices [Accuracy for 6 critical parameters (ν, S, γair, γself, nair, δair)] Reference indices [References for 6 critical parameters (ν, S, γair, γself, nair, δair)] Flag Availability of program and data for the case of line mixing Statistical weight of the upper state Statistical weight of the lower state ACCURACIES REQUIRED FOR MANY APPLICATIONS IN ASTRONOMIE (0.7 to 1000 μm) Wavenumbers: 0.000001 – 1.0 Pressure-induced shifts: 0.000001 - 1.0 cm-1 Line intensities: cm-1 1 to 10% ½% Lower states energies: Pressure-broadening widths: 1 to 20 % Temperature dependence of widths: 10 to 40% SPECTROSCOPIE AND PLANETARY ATMOSPHERES STUDIES Positions 0.000001 - 1.0 cm-1 Pressure-induced shifts 0.000001 - 1.0 cm-1 Line intensities 1 to 10% Lower states energies ½% Wavenumber (cm-1) of the line Intensity of the line in (cm-1/(molecule.cm-2) at 296K Air broadening pressure halfwidth (HWHM) (cm-1atm-1) at 296K Energy of the lower transition level (cm-1) Transition quantum identifications for the lower and upper state of the transition Temperature dependence coefficient n of the air broadening halfwidth Identification code for isotope as in GEISA Identification code for molecule as in GEISA Internal GEISA code for the data identification K L M N O P Q (For inter-compatibility with HITRAN) Molecule number as in HITRAN Isotope number (1=most abundant. 2= second…etc) as in HITRAN Transition probability (in debye2) Self broadening pressure halfwidth (HWHM) (cm-1atm-1) at 296K (for water) Air pressure shift of the line transition (cm-1atm-1) at 296K Accuracy indices for frequency, intensity and halfwidth Indices for lookup of references for frequency, intensity and halfwidth R Temperature dependence coefficient n of the air pressure shift A‘ Estimated accuracy (cm-1) on the line position B‘ Estimated accuracy on the intensity of the line in (cm-1/(molecule.cm-2) C‘ Estimated accuracy on the air collision halfwidth (HWHM) (cm-1atm-1) F‘ Estimated accuracy on the temperature dependence coefficient n of the air broadening halfwidth O‘ Estimated accuracy on the air pressure shift of the line transition (cm-1atm-1) at 296K R‘ Estimated accuracy on the temperature dependence coefficient n of the air pressure shift From Linda R. Brown ([email protected]) ACCURACIES REQUIRED FOR MANY APPLICATIONS IN ASTRONOMY (0.7 to 1000 μm -14000 to 10 cm-1 ) A B C D E F G I J N‘ S S‘ Laboratory C2H2 spectrum (Mandin and Dana, 1999) Pressure-broadening widths 1 to 20 % Temperature dependence of widths 10 to 40% From Linda R. Brown ([email protected]) Infrared emission of URANUS stratosphere showing C2H2 lines T T‘ U U‘ (Especially dedicated to Water Molecule) Estimated accuracy on the self broadened (HWHM) (cm-1atm-1) at 296K (for water) Temperature dependence coefficient n of the self broadening halfwidth (for water) Estimated accuracy on the temperature dependence coefficient n of the self broadening halfwidth (for water) Self pressure shift of the line transition (cm-1atm-1) at 296K (for water) Estimated accuracy on the self pressure shift of the line transition (cm-1atm-1) at 296K (for water) Temperature dependence coefficient n of the self pressure shift (for water) Estimated accuracy on the temperature dependence coefficient n of the self pressure shift (for water) From C. Camy-Peyret ([email protected]) STATUS OF MOLECULES OF INTEREST FOR EARTH RADIATIVE TRANSFER MODELLING METOP/IASI Project (600 – 3000 cm-1) MOLECULE LINE POSITIONS LINE INTENSITIES LINE BROADENING WATER 1 1 1 CO2 Y Y 2 O3 3 1 1 CH4 2 2 1 CO Y Y Y N2O ? ? 2 HNO3 3 2 3 INFRARED LABORATORY SPECTROSCOPY: EXAMPLES OF RECENT AND PRESENT EFFORTS LINE MIXING H2O: L.H. Coudert et al. L.R. Brown et al. R.A. Toth et al. Extensive experimental and theoretical investigation Line mixing at 6 μm JPL Air broadening as a function of T (696 – 2163 cm-1) CO2: R.A. Toth et al. Self-broadened widths and shifts Line strengths (4550 – 7000 cm-1) CONTINUUM CROSSSECTIONS 1 Y I CH4: Univ. 1 2 O2 & N2 collision Y Induced spectrum CFC’s, HCFC’s, N 2 O5 LISA , LPMAA JPL A. Predoi-Cross et al. Self broadening & pressure shifting (4100 – 4635 cm-1) Lethbridge Air-broadening coefficients (widths and shifts) (4100 – 4635 cm-1) Line strengths (4100 – 4800) cm-1 Line strengths and self broadening JPL Analysis (3300 – 3700 cm-1) LTS CH3D: A. Nikitin et al. L.R. Brown et al. A. Nikitin et al. C2H4 : V. Morozhenko et al. C2H2: Mandin et al. at 2600, 4000, 4600, 5000, 9600 cm-1 LPMAA NH3: I. Kleiner et al. For Jupiter Atmosphere LISA PH3: I. Kleiner et al. For Saturn Atmosphere LISA For Titan Atmosphere LISA Band at 10 μm Inst. Of Semiconductor Phys. Ukraine Y 1: parameters that need to be improved; 2: 2nd priority; 3: 3d priority; Y: no problems clearly identified; ?: the databases have to be checked CH3CN: I. Kleiner et al. From IASI (Infrared Atmospheric Sounding Interferometer) 14th Working group Meeting (METOP: Meteorological Operational Satellite) CONCLUDING COMMENTS Collisional absorption line-shapes: SF5CF3: C.P. Rinsland No unique spectroscopic database for Astronomy Simultaneous use of different databases necessary Lack of validation for many archived data Important missing information in all spectral ranges Most recent information often not included Many private undocumented data collections used Initiatives of merged spectral data catalogs underway J.M. Hartmann for N2O, CO2, CH4, O2 520 – 6500 cm-1 LISA NASA/LANGLEY