ERROR PROPAGATION FROM LINE PARAMETERS TO SPECTRA SIMULATIONS Illustration on High Temperature Methane. Jean Paul Champion & Christian Wenger Laboratoire.

Slides:

Advertisements

Similar presentations

A fitting program for molecules with two equivalent methyl tops and C 2v point-group symmetry at equilibrium: Application to existing microwave, millimeter,

Advertisements

High sensitivity CRDS of the a 1 ∆ g ←X 3 Σ − g band of oxygen near 1.27 μm: magnetic dipole and electric quadrupole transitions in different bands of.

Analysis of an 18 O and D enhanced lab water spectrum using variational calculations of HD 18 O and D 2 18 O spectra Michael J Down - University College.

1 TCCON at Caltech, May 2008 New Line Parameters for Near-IR Methane and the Oxygen A-Band presented by Linda R. Brown (JPL) World-wide Effort Belgium,

Analysis of the 18 O 3 CRDS spectra in the 6000 – 7000 cm -1 spectral range : comparison with 16 O 3. Marie-Renée De Backer-Barilly, Alain Barbe, Vladimir.

S&MPO linelist of 16 O 3 in the range 6000 – 7000 cm -1. M.-R. De Backer-Barilly #, Semen N. Mikhailenko*, Yurii Babikov*, Alain Campargue §, Samir Kassi.

PRESSURE BROADENING AND SHIFT COEFFICIENTS FOR THE BAND OF 12 C 16 O 2 NEAR 6348 cm -1 D. CHRIS BENNER and V MALATHY DEVI Department of Physics,

A. Barbe, M.R. De Backer-Barilly, Vl.G. Tyuterev, A. Campargue 1, S.Kassi 1 Updated line-list of 16 O 3 in the range 5860 – 7000 cm -1 deduced from CRDS.

9th Biennal HITRAN Conference Harvard-Smithsonian Center for Astrophysics June 26–28, 2006 GLOBAL FREQUENCY AND INFRARED INTENSITY ANALYSIS OF 12 CH 4.

 ( ) 0+   ( ) 0–  4 1 Results at 2.5 microns 2 +( ) 1 II (

9th HITRAN Database & Atmospheric Spectroscopy Applications conferences Formaldehyde broadening coefficients Agnès Perrin Laboratoire Interuniversitaire.

Jet Propulsion Laboratory California Institute of Technology 1 V-1 11 th HITRAN Conference, Cambridge, MA, June 16-18, 2010 The importance of being earnest.

Information System to Access HITRAN via the Internet Yu. L. Babikov, S. N. Mikhailenko, S. A. Tashkun, V.E. Zuev Institute of Atmospheric Optics, Tomsk,

Observations of SO 2 spectra with a quantum cascade laser spectrometer around 1090 and 1160 cm -1. Comparison with HITRAN database and updated calculations.

SPECTRA, an Internet Accessible Information System for Spectroscopy of Atmospheric Gases Semen MIKHAILENKO, Yurii BABIKOV, Vladimir.

EXPERIMENTAL ABSORPTION SPECTRA OF HOT CH 4 IN THE PENTAD AND OCTAD REGION ROBERT J. HARGREAVES MICHAEL DULICK PETER F.

Experimental Energy Levels of HD 18 O and D 2 18 O S.N. MIKHAILENKO, O.V. NAUMENKO, S.A. TASHKUN Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute.

First high resolution analysis of the 5 3 band of nitrogen dioxide (NO 2 ) near 1.3 µm Didier Mondelain 1, Agnès Perrin 2, Samir Kassi 1 & Alain Campargue.

Rovibrational Phase- Space Surfaces for Analysis of the υ 3 /2 υ 4 Polyad Band of CF 4 Justin Mitchell, William Harter, University of Arkansas Vincent.

66th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2011 HIGH RESOLUTION SPECTROSCOPY AND GLOBAL ANALYSIS OF THE TETRADECAD REGION.

Spectral Line Parameters Including Temperature Dependences of N 2 - and Self-broadened Widths in the Region of the 9 band of C 2 H 6 using a Multispectrum.

Self- and air-broadened line shape parameters in the band of 12 CH 4 : cm -1 V. Malathy Devi Department of Physics The College of William.

LINE PARAMETERS OF THE PH 3 PENTAD IN THE 4-5 µm REGION V. MALATHY DEVI and D. CHRIS BENNER College of William and Mary I.KLEINER CNRS/IPSL-Universites.

11 The THz spectrum of GlycolAldehyde M. Goubet, T.R. Huet, I. Haykal, L. Margulès PhLAM, CNRS – Université de Lille 1 O. Pirali, P. Roy AILES beamline,

Supersonic Free-jet Quantum Cascade Laser Measurements of 4 for CF 3 35 Cl and CF 3 37 Cl and FTS Measurements from 450 to 1260 cm -1 June 20, 2008 James.

New H 2 16 O measurements of line intensities around 1300 cm -1 and 8800 cm - 1 Oudot Charlotte Groupe de Spectrométrie Moléculaire et Atmosphérique Reims,

Columbus, June , 2005 Stark Effect in X 2 Y 4 Molecules: Application to Ethylene M. ROTGER, W. RABALLAND, V. BOUDON, and M. LOËTE Laboratoire de.

Emission Spectra of H 2 17 O and H 2 18 O from 320 to 2500 cm -1 Semen MIKHAILENKO 1, Georg MELLAU 2, and Vladimir TYUTEREV 3 1 Laboratory of Theoretical.

69 th International Symposium on Molecular Spectroscopy / Champaign-Urbana, Illinois, USA, June 16–20, 2014 HIGH-RESOLUTION INFRARED SPECTROSCOPY OF CUBANE,

“Global Fit” of the high resolution infrared data of D 2 S and HDS molecules O. N. Ulenikov, E. S. Bekhtereva Physical Chemistry, ETH-Zurich, CH-8093 Zurich,

Methyl Bromide : Spectroscopic line parameters in the 7- and 10-μm region D. Jacquemart 1, N. Lacome 1, F. Kwabia-Tchana 1, I. Kleiner 2 1 Laboratoire.

Xinchuan Huang, 1 David W. Schwenke, 2 Timothy J. Lee 2 1 SETI Institute, Mountain View, CA 94043, USA 2 NASA Ames Research Center, Moffett Field, CA 94035,

Methyl Bromide : Spectroscopic line parameters in the 10-μm region D. Jacquemart 1, N. Lacome 1, F. Kwabia-Tchana 1, I. Kleiner 2 1 Laboratoire de Dynamique,

68th Ohio State University Symposium on Molecular Spectroscopy June 17–21, 2013 SF 6 THE FORBIDDEN BAND UNVEILED V. BOUDON, Laboratoire Interdisciplinaire.

61th Ohio State University Symposium on Molecular Spectroscopy June 19–23, 2006 GLOBAL FREQUENCY AND INFRARED INTENSITY ANALYSIS OF 12 CH 4 LINES IN THE.

64th Ohio State University Symposium on Molecular Spectroscopy June 22–26, 2009 THE HIGH RESOLUTION FAR- INFRARED SPECTRUM OF METHANE AT THE SOLEIL SYNCHROTRON.

MICROWAVE SPECTRUM OF 12 C 16 O S.A. TASHKUN and S.N. MIKHAILENKO, Laboratory of Theoretical Spectroscopy, V.E. Zuev Institute of Atmospheric Optics, Zuev.

69 th International Symposium on Molecular Spectroscopy / Champaign-Urbana, Illinois, USA, June 16–20, 2014 CH 4, C 2 H 4, SF 6 AND CF 4 CALCULATED SPECTROSCOPIC.

Line list of HD 18 O rotation-vibration transitions for atmospheric applications Semen MIKHAILENKO, Olga NAUMENKO, and Sergei TASHKUN Laboratory of Theoretical.

60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 XTDS: A Java-Based Interface to Analyze and Simulate Spectra of Various.

A COMPREHENSIVE INTENSITY STUDY OF THE 4 TORSIONAL BAND OF ETHANE J. NOROOZ OLIAEE, N. Moazzen-Ahmadi Institute for Quantum Science and Technology Department.

66th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2011 HIGH RESOLUTION SPECTROSCOPY AND PRELIMINARY ANALYSIS OF C–H STRETCHING.

65th Ohio State University Symposium on Molecular Spectroscopy June 21–25, 2010 Stark spectrum simulation of X 2 Y 4 asymmetric molecules: application.

68th Ohio State University Symposium on Molecular Spectroscopy June 17–21, 2013 Frequency Analysis of the 10 μm Region of the Ethylene Spectrum using the.

62th Ohio State University Symposium on Molecular Spectroscopy June 18–22, 2007 RECENT APPLICATIONS AND FUTURE PROSPECTS OF METHANE SPECTROSCOPY TO THE.

Preliminary modeling of CH 3 D from 4000 to 4550 cm -1 A.V. Nikitin 1, L. R. Brown 2, K. Sung 2, M. Rey 3, Vl. G. Tyuterev 3, M. A. H. Smith 4, and A.W.

60th Ohio State University Symposium on Molecular Spectroscopy June 20–24, 2005 Rotational Raman Spectroscopy of Ethylene Using a Femtosecond Time-Resolved.

A. Barbe, M.-R. De Backer-Barilly, Vl.G. Tyuterev Analysis of CW-CRDS spectra of 16 O 3 : 6000 to 6200 cm -1 spectral range Groupe de Spectrométrie Moléculaire.

69th Meeting - Champaign-Urbana, Illinois, 2014 FE11 1/12 JPL Progress Report Keeyoon Sung, Geoffrey C. Toon, Linda R. Brown Jet Propulsion Laboratory,

Line Positions and Intensities for the ν 12 Band of 13 C 12 CH 6 V. Malathy Devi 1, D. Chris Benner 1, Keeyoon Sung 2, Timothy J. Crawford 2, Arlan W.

Xinchuan Huang, 1 David W. Schwenke, 2 Timothy J. Lee 2 1 SETI Institute, Mountain View, CA 94043, USA 2 NASA Ames Research Center, Moffett Field, CA 94035,

Ro-vibrational Line Lists for Nine Isotopologues of CO Suitable for Modeling and Interpreting Spectra at Very High Temperatures and Diverse Environments.

EXPERIMENTAL TRANSMISSION SPECTRA OF HOT AMMONIA IN THE INFRARED Monday, June 22 nd 2015 ISMS 70 th Meeting Champaign, Illinois EXPERIMENTAL TRANSMISSION.

1 70 th Symp. Mol. Spectrosc MJ14 13 CH 4 in the Octad Measurement and modeling of cold 13 CH 4 spectra from 2.1 to 2.7 µm Linda R. Brown 1, Andrei.

An Experimental Approach to the Prediction of Complete Millimeter and Submillimeter Spectra at Astrophysical Temperatures Ivan Medvedev and Frank C. De.

HOT EMISSION SPECTRA FOR ASTRONOMICAL APPLICATIONS: CH 4 & NH 3 R. Hargreaves, L. Michaux, G. Li, C. Beale, M. Irfan and P. F. Bernath 1 Departments of.

EXPERIMENTAL LINE LISTS OF HOT METHANE Image credit: Mark Garlick MONDAY 22 nd JUNE 2015 ROBERT J. HARGREAVES MICHAEL DULICK PETER F.

Infrared spectroscopy of planetological molecules Isabelle Kleiner Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), Créteil, France.

International Symposium on Molecular Spectroscopy

HIGH RESOLUTION SPECTROSCOPY OF THE CARBON CAGE ADAMANTANE C10H16

The Near-IR Spectrum of CH3D

Andy Wong Robert J. Hargreaves Peter F. Bernath Michaël Rey

A. Barbe, M. R. De Backer-Barilly, Vl. G. Tyuterev, D. Romanini1, S

High-Resolution Spectroscopy and Analysis of the n3/2n4 Dyad of CF4

GEORG MELLAU1,2 and ROBERT FIELD2

An accurate and complete empirical line list for water vapor

Cavity Ring-down Spectroscopy Of Hydrogen In The nm Region And Corresponding Line Shape Implementation Into HITRAN Yan Tan (a,b), Jin Wang (a),

A. M. Daly, B. J. Drouin, J. C. Pearson, K. Sung, L. R. Brown

d'Opale, F Dunkerque, France,

Presentation transcript:

ERROR PROPAGATION FROM LINE PARAMETERS TO SPECTRA SIMULATIONS Illustration on High Temperature Methane. Jean Paul Champion & Christian Wenger Laboratoire Interdisciplinaire Carnot de Bourgogne UMR 5209 CNRS - Université de Bourgogne Dijon - France 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

What to do when high-resolution spectroscopic information is missing ? Simply ignore missing data ! Are lower-resolution studies useless ? What about error bars ! 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Methane at high-temperature A typical illustration 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

STDS prediction - extrapolation 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Hot methane statistics ( cm -1 ) STDS T vib = 2000 K | T rot = 296 K 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

What to do with the 126 inacurrate hot lines ? 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Simply ignore inaccurate lines ! 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Low-resolution information Useful ? 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

The scope of this presentation How to provide completeness and confidence needed for astrophysical applications? How to combine « high and low-resolution » information ? How to provide rigorous estimates of the accuracy of spectrum predictions ? 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Methane present in the atmosphere of many astrophysical objects specific energy structure due to symmetry adapted for polyad simultaneous modeling challenging ab initio approaches 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Titan | Cassini - Huygens 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Huygens DISR data 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

High temperature 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Methane polyads and rovibrational energy levels 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Starting point : Position and Intensity predictions with individual standard deviations Global / simultaneous analyses Polyads Effective hamiltonians Variational / Ab initio calculations (High resolution – highly sensitive lab. experiments) 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Propagation of information within the polyads « Vibrational extrapolation schema » Simultaneous fit of 5 sets of energies taken from higher order fits and / or « ab initio » results 58 adjustable parameters only for all polyads up to 2nd order … … with an accuracy of the order of 1 cm -1 ! Nb Jmax Wtd SD Bands Weight RMS Input Data P1-P calc energies (order 6) P2-P0 1.0 O.6 calc energies (order 6) P3-P calc energies (order 4) P4-P «observed» band centers P4-P «ab initio» predictions cm Data fitted : Weighted Standard Deviation th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Propagation of information within the polyads Influence of various «ab initio» results - Simple extrapolation from P0 – P3 - Including P4 band centers predicted by Georges et al. J. Mol. Spectrosc. (1998) - Including P4 band centers predicted by Schwenke et al. Spec Chemica Acta (2001) - Including P4 band centers predicted by Wang et al. J. Chem. Phys. (2003) Significant low resolution 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Propagation of information within the polyads from Dyad, Pentad, Octad, Tetradecad, [ ] data … … into «Dyad» effective parameters Relative weights of Data from Parameter Value(St.Dev) Dyad Pentad Octad Tetradecad obs ab initio 11 0(0,0A1) 0100E 0100E (72) (0,0A1) 0100E 0100E -6.79(84)x (2,0E ) 0100E 0100E (76)x (1,0F1) 0100E 0001F (42) (2,0F2) 0100E 0001F (87)x (0,0A1) 0001F2 0001F (57) (1,0F1) 0001F2 0001F (83) (0,0A1) 0001F2 0001F2 -6.3(5.5)x (2,0E ) 0001F2 0001F (88)x (2,0F2) 0001F2 0001F (65)x from covariance matrix 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Propagation of information within the polyads Relative weights of Data from Parameter Value(St.Dev) Dyad Pentad Octad Tetradecad obs ab initio 207 0(0,0A1) 1100 E 1100 E -1.12(28) (0,0A1) 1100 E 0011 E -2.62(73) (0,0A1) 1001F2 1001F (26) (0,0A1) 1001F2 0110F2 7.04(88) (0,0A1) 1001F2 0011F (34) (0,0A1) 0110F1 0110F (15) (0,0A1) 0110F2 0110F (20) (0,0A1) 0110F1 0011F (52) (0,0A1) 0110F2 0011F (27) (0,0A1) 0011A1 0011A (48) (0,0A1) 0011 E 0011 E (30) (0,0A1) 0011F1 0011F (30) (0,0A1) 0011F2 0011F (27) (0,0A1) 2000A1 2000A (52) from covariance matrix from Octad, Tetradecad, [ ] data … … into «Octad» effective parameters 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

When high-resolution is not possible … Band profile fitting Degrading high-resolution experimental spectra ! Variational | ab initio approaches 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

« Dual Core » STDS FrequenciesIntensities Energy levels Global Effective Polyad Hamiltonian Global Effective Polyad Dipole Moment High resolution spectraPES / DMS Line parameter reductionVariational calculationConvolution High resolution (10 -4 cm -1 )Medium to low resolution / precision (1 to 10 cm -1 ) Band profiles Transition moments Multi-resolution modeling road map 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

« Dual Core » STDS FrequenciesIntensities Energy levels Global Effective Polyad Hamiltonian Global Effective Polyad Dipole Moment High resolution spectraPES / DMS Line parameter reductionVariational calculationConvolution High resolution (10 -4 cm -1 )Medium to low resolution / precision (1 to 10 cm -1 ) Band profiles Transition moments Multi-resolution modeling road map 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Several sets of model parameters Orders of approximation depending on vibrational and rotational excitation Exhaustive use of external relevant resolutions Multi-resolution modeling road map 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

« Dual Core » STDS FrequenciesIntensities Energy levels Global Effective Polyad Hamiltonian Global Effective Polyad Dipole Moment High resolution spectraPES / DMS Band profiles Transition moments Multi-resolution modeling road map Irreducible tensor form Explicite contact transformation Promissing works about XY 3 pyramidal molecules (Tyuterev et al Reims) 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Multi-resolution investigations How to provide rigorous estimates of the precision of spectrum predictions ? Propagation of line parameter uncertainties into absorption coefficient uncertainty Statistical simulations + Analytical modeling 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Absorption resolution  11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Methane R(3) 3 region – High temperature 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Absorption coefficient : various resolutions ? Resolution = cm -1 Resolution = cm -1 Resolution = cm -1 ? 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Typical Results 90 % confidence 3 typical resolutions ; ; cm -1 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Absorption coefficient 90 % confidence res = cm -1 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Absorption coefficient 90 % confidence res = cm -1 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Absorption coefficient 90 % confidence res = cm -1 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Procedure Relationship between absorption coefficient and line parameters highly non-linear ! Numerical statistical simulations Pseudo random generator 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Procedure Normal random variables are associated to line parameters (and numerically simulated) Statistical properties of the corresponding random function associated to the absorption coefficient are deduced from the (numerical) analysis of histograms built at each spectral elements of the window 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

cm -1 Statistical properties 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Procedure Numerical determination of the confidence intervals 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Histogram 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Histogram 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Histogram 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Confidence different levels 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Predicted signal in black 90% Confidence Band : Sup in red & Inf in blue 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

« Warnings » for astrophysicists and others … Predicted signal inside confidence band and baseline outside. Idem but … baseline inside Predicted signal outside confidence band 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

« Warnings » for astrophysicists and others … Prediction exploitable without restriction Exploitable with caution Exploitable with circumspection ! 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Transmission Confidence band Simulated Exp. Cond. Resolution cm -1 Pressure 1 Torr Path length 1 km T vib 2000 K ; T rot 296 K 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Summary Multi-resolution investigations relevant for astrophysical applications Completeness All sources of relevant resolutions line by line | band profile | ab initio Reliability Confidence relevant resolutions 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Prospects Accounting for correlations among predicted line parameters Line shape uncertainties … Computer implementation : « expert system » User input : spectral range | pressure | temperature Output : confidence various resolutions 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Computer implementations Open access … In project 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Connected work about multi-resolution investigations Open access … Partition function already available 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Acknowledgments Laboratoire Interdisciplinaire Carnot de Bourgogne (ICB) Dijon (France) Christian Wenger, Vincent Boudon … Methane Jet Propulsion Laboratory (JPL) Pasadena (USA) Linda Brown … FTIR spectra Institut of Atmospheric Optics (IAO) Tomsk (Russia) Andrei Nikitin, Vladimir Tyuterev … MIRS … octad … Institut de Physique de Rennes (France) Robert Georges … High temperature emission Niels Bohr Institut Copenhagen (Denmark) Uffe J ø rgensen … Brown dwarfs LEFE-CHAT National Program CNRS (France) ANR : (France) GDRI : SAMIA Tomsk (Russia), Hefei (China), CNRS (France) 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49

Thank You for attention 11th HITRAN Conference Harvard-Smithsonian Center forAstrophysics Cambridge June / 49