ASSESSMENT OF SPECTROSCOPIC DATABASE ARCHIVES FOR PLANETARY ATMOSPHERE STUDIES

1. 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 Jacquinet@lmd.polytechnique.fr/ Phone +33 1 69334802 SPECTROSCOPIC DATABASES FOR ATMOSPHERIC REMOTE SENSING AND INTERSTELLAR AND CIRCUMSTELLAR STUDIES COMPOSITION OF THE ATMOSPHERES AROUND SOLAR SYSTEM OBJECTS • CURRENT MAINLY INFRARED PUBLIC WEB ACCESSIBLE DATABASES • Database Summarized ContentsSpectral Range# Species# Isotopes# Transitions • (cm-1) (individual lines) • HITRAN-04 • (High Resolution Transmission) 3 components - Individual line parameters 0.0 to 25,233 37 93 1,734,469 http://cfa-www.harvard.edu/HITRAN(terrestrial) - Absorption cross-sections IR et UV • - Refractive indices of aerosols • GEISA-033 sub-databases • (Gestion et Etude des Informations - Individual line parameters 0.0 to 35,87 42 96 1,668,371 • Spectroscopiques Atmosphériques) (terrestrial and planetary) • - Absorption cross-sections IR et UV • http://ara.lmd.polytechnique.fr - Aerosols • CURRENT MAINLY MICROWAVE PUBLIC WEB ACCESSIBLE DATABASES • Database Summarized ContentsSpectral Range# species# transitions • (cm-1) • JPLCatalog - Molecules 0 to 100. 340 2,664,111 • (Jet Propulsion Laboratory Catalog) - Radicals • - Atoms • http://spec.jpl.nasa.gov(terrestrial and astrophysics) • CDMS • (Cologne Database for Molecular - Molecules 0 to 100. 280 ~ 2,000,000 • Spectroscopy) - Radicals • - Atoms • http://www.cdms.de(astrophysics) SUMMARIZED CONTENTS OF HITRAN-04 AND GEISA-03 INDIVIDUAL LINE LISTS • OTHER SPECTROSCOPIC DATABASES OF INTEREST • MAINLY INFRARED • *HITEMP (High temperature database 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 • linda.R.Brown@jpl.nasa.gov • * SAO(The Smithonian Astrophysical Observatory Database SAO92) • kchance@cfa.harvard.edu • MAINLY MICROWAWE • * NIST (National Institute of Standard and Technology • Physical Reference data) • http://physics.nist.gov/PhysRefData/ Molecule GEISA-03HITRAN-04 Molecule GEISA-03 HITRAN-04 # lines# lines# lines#l ines H2O58726 63196 CO2 76826 62913 O3319248 311481 N2O 26681 47835 CO 13515 4477 CH4 216196 251440 O2 6290 6428 NO 99123 102280 SO2 38853 38853 NO2 104224 104223 NH3 29082 29084 PH3 11740 11790 HNO3 171504 271166 OH 42866 42273 HF 107 107 HCl 533 613 HBr 1294 1293 HI 806 806 ClO 7230 7230 OCS 24922 19920 H2CO 2701 2702 O HITRAN specific 2 NO+ HITRAN specific 1206 C2H6 14981 4749 CH3D 35518 isotope of CH4 C2H2 3115 3517 C2H4 12978 12978 GeH4 824 GEISA specific HCN 2550 4253 C3H8 8983 GEISA specific C2N2 2577 GEISA specific C4H2 1405 GEISA specific HC3N 2027 GEISA specific HOCl 17862 16276 N2 120 120 CH3Cl 18344 31119 H2O2 100781 100781 H2S 20788 20788 HCOOH 3388 24808 COF2 83750 70601 SF6 11520 22901 Supl. C3H4 3390 GEISA specific HO2 38804 38804 ClONO2 32199 32199 Supl. HOBr HITRAN specific 4358 CH3OH HITRAN specific 19899 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 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/ Supl.: Molecularspecies relegated to the supplementaldirectory of HITRAN 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)

2. PARAMETERS FOR LINE-BY-LINE TRANSITIONS CHARACTERIZATION IN GEISA-03 IN HITRAN-04 Parameter ID Meaning, Units, Comments AWavenumber (cm-1) of the line BIntensity of the line in (cm-1/(molecule.cm-2) at 296K CAir broadening pressure halfwidth (HWHM) (cm-1atm-1) at 296K DEnergy of the lower transition level (cm-1) ETransition quantum identifications for the lower and upper state of the transition FTemperature dependence coefficient n of the air broadening halfwidth G Identification code for isotope as in GEISA I Identification code for molecule as in GEISA J Internal GEISA code for the data identification (For inter-compatibility with HITRAN) K Molecule number as in HITRAN L Isotope number (1=most abundant. 2= second…etc) as in HITRAN M Transition probability (in debye2) N Self broadening pressure halfwidth (HWHM) (cm-1atm-1) at 296K (for water) O Air pressure shift of the line transition (cm-1atm-1) at 296K P Accuracy indices for frequency, intensity and halfwidth Q 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 (Especially dedicated to Water Molecule) N‘ Estimated accuracy on the self broadened (HWHM) (cm-1atm-1) at 296K (for water) S Temperature dependence coefficient n of the self broadening halfwidth (for water) S‘ Estimated accuracy on the temperature dependence coefficient n of the self broadening halfwidth (for water) T Self pressure shift of the line transition (cm-1atm-1) at 296K (for water) T‘ Estimated accuracy on the self pressure shift of the line transition (cm-1atm-1) at 296K (for water) U Temperature dependence coefficient n of the self pressure shift (for water) U‘ Estimated accuracy on the temperature dependence coefficient n of the self pressure shift (for water) Parameter ID Meaning, Units, Comments M Molecule number [ HITRAN chronological assignment] I Isotopologue number [Ordering within a molecule by terrestrial abundance] νVacuum wavenumber cm-1 S Intensity cm-1/ (molecule·cm-2) at standard 296K A Einstein A-coefficient s-1 γairAir-broadened half-width (HWHM) at 296K cm-1atm-1 γself Self-broadened half-width (HWHM) at 296K cm-1atm-1 E’’Lower-state energy cm-1 nairTemperature-dependence exponent for γair unitless [γair (T) = γair (T0)×(T0/T)nair] δair Air pressure-induced line shift cm-1atm-1 at 296K V’Upper-state “global” quanta V” Lower-state “global” quanta Q’ Upper-state “local” quanta Q’’ Lower-state “local” quanta Ierr Uncertainty indices [Accuracy for 6 critical parameters (ν, S, γair, γself, nair, δair)] Iref 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 g’ Statistical weight of the upper state g’’ Statistical weight of the lower state ACCURACIES REQUIRED FOR MANY APPLICATIONS IN ASTRONOMIE (0.7 to 1000 μm) Wavenumbers: 0.000001 – 1.0 cm-1 Pressure-induced shifts: 0.000001 - 1.0 cm-1 Line intensities: 1 to 10% Lower states energies:  ½% Pressure-broadening widths: 1 to 20 % Temperature dependence of widths: 10 to 40% From Linda R. Brown (linda.brown@jpl.nasa.gov) SPECTROSCOPIE AND PLANETARY ATMOSPHERES STUDIES ACCURACIES REQUIRED FOR MANY APPLICATIONS IN ASTRONOMY (0.7 to 1000 μm -14000 to 10 cm-1 ) • 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% • Pressure-broadening widths 1 to 20 % • Temperature dependence of widths 10 to 40% • From Linda R. Brown (linda.brown@jpl.nasa.gov) Laboratory C2H2 spectrum (Mandin and Dana, 1999) Infrared emission of URANUS stratosphere showing C2H2 lines From C. Camy-Peyret (camy@ccr.jussieu.fr) STATUS OF MOLECULES OF INTEREST FOR EARTH RADIATIVE TRANSFER MODELLING METOP/IASI Project (600 – 3000 cm-1) INFRARED LABORATORY SPECTROSCOPY: EXAMPLES OF RECENT AND PRESENT EFFORTS H2O: L.H. Coudert et al. Extensive experimental and theoretical investigationLISA , LPMAA L.R. Brown et al. Line mixing at 6 μmJPL R.A. Toth et al. Air broadening as a function of T (696 – 2163 cm-1) CO2: R.A. Toth et al. Self-broadened widths and shiftsJPL Line strengths (4550 – 7000 cm-1) CH4: A. Predoi-Cross et al. Self broadening & pressure shifting (4100 – 4635 cm-1) Lethbridge Univ. Air-broadening coefficients (widths and shifts) (4100 – 4635 cm-1) A. Nikitin et al. Line strengths (4100 – 4800) cm-1 L.R. Brown et al. Line strengths and self broadening JPL CH3D: A. Nikitin et al. Analysis (3300 – 3700 cm-1) LTS C2H4 : V. Morozhenko et al. Band at 10 μm Inst. Of Semiconductor Phys. Ukraine C2H2: Mandin et al. at 2600, 4000, 4600, 5000, 9600 cm-1LPMAA NH3: I. Kleiner et al. For Jupiter AtmosphereLISA PH3: I. Kleiner et al. For Saturn AtmosphereLISA CH3CN: I. Kleiner et al. For Titan AtmosphereLISA Collisional absorption line-shapes: J.M. Hartmann for N2O, CO2, CH4, O2LISA SF5CF3: C.P. Rinsland 520 – 6500 cm-1NASA/LANGLEY I 1: parameters that need to be improved; 2: 2nd priority; 3: 3d priority; Y: no problems clearly identified; ?: the databases have to be checked From IASI (Infrared Atmospheric Sounding Interferometer) 14th Working group Meeting (METOP: Meteorological Operational Satellite) CONCLUDING COMMENTS • 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