S&MPO information system: structure, functionality and relation with the VAMDC project
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1 information system: structure, functionality and relation with the VAMDC project Yurii BABIKOV 1, Alain BARBE 2, Semen MIKHAILENKO 1, and Vladimir TYUTEREV 2 1 V.E. Zuev Institute of Atmospheric Optics SB RAS, 1, Academician Zuev sq., Tomsk, RUSSIA 2 Groupe de Spectrométrie Moléculaire et Atmosphérique, Université de Reims Champagne-Ardenne, Reims FRANCE and
2 General Structure of the System User S&MPO Request Response Controller (PHP) Templates library (PHP smarty) Model library (PHP) Calculation modules (C, C++) Relational DB (MySQL) S&MPO
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19 VAMDC NODE dictionaries.py models.py queryfunc.py Relational DB + views S&MPO
20 Example of VAMDC request HERE%20RadTransWavenumber%3E1000%20and%20RadTransWavenumber%3C1010 S&MPO
21 Part of VAMDC response <?xml version="1.0" encoding="utf-8"?> <XSAMSData xmlns=" xmlns:xsi=" xsi:schemalocation=" <Species> <Molecules> <Molecule speciesid="xgsma-smpo-"> <MolecularChemicalSpecies> <OrdinaryStructuralFormula><Value></Value></OrdinaryStructuralFormula> <StoichiometricFormula></StoichiometricFormula> <ChemicalName><Value>666</Value></ChemicalName> <InChIKey>Molecule.InChiKey</InChIKey> <StableMolecularProperties> <MolecularWeight><Value units="unitless"> </value></molecularweight></stablemolecularproperties> </MolecularChemicalSpecies> <MolecularState stateid="sgsma-smpo-021"> <Description/> <MolecularStateCharacterisation> <StateEnergy energyorigin="zero-point energy"><value units="unitless"> </value></stateenergy> </MolecularStateCharacterisation> </MolecularState> </Molecule> <Molecule speciesid="xgsma-smpo-"> <MolecularChemicalSpecies> <OrdinaryStructuralFormula><Value></Value></OrdinaryStructuralFormula> <StoichiometricFormula></StoichiometricFormula> <ChemicalName><Value>888</Value></ChemicalName> <InChIKey>Molecule.InChiKey</InChIKey> <StableMolecularProperties> S&MPO
22 Part of VAMDC response <MolecularWeight><Value units="unitless"> </value></molecularweight></stablemolecularproperties> </MolecularChemicalSpecies> <MolecularState stateid="sgsma-smpo-021"> <Description/> <MolecularStateCharacterisation> <StateEnergy energyorigin="zero-point energy"><value units="unitless"> </value></stateenergy> </MolecularStateCharacterisation> </MolecularState> </Molecule> </Molecules> </Species> <Processes> <Radiative> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm"> </value> <Accuracy><Statistical>0.0005</Statistical></Accuracy></Wavenumber></EnergyWavelength><Probability> <LineStrength><Value units="cm/mol"> e-20</value> <Accuracy><Statistical>0.15</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm"> </value> <Accuracy><Statistical>0.0005</Statistical></Accuracy></Wavenumber></EnergyWavelength><Probability> <LineStrength><Value units="cm/mol"> e-20</value> <Accuracy><Statistical>0.15</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm"> </value> <Accuracy><Statistical>0.0005</Statistical></Accuracy></Wavenumber></EnergyWavelength><Probability> S&MPO
23 Part of VAMDC response <LineStrength><Value units="cm/mol"> e-24</value> <Accuracy><Statistical>0.1</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm"> </value><accuracy><statistical>0.0005</statistical></accuracy></wavenumber></energywavel ength><probability> <LineStrength><Value units="cm/mol"> e-23</value> <Accuracy><Statistical>0.15</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm"> </value> <Accuracy><Statistical>0.0006</Statistical></Accuracy></Wavenumber></EnergyWavelength><Probability> <LineStrength><Value units="cm/mol"> e-24</value> <Accuracy><Statistical>0.15</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm"> </value> <Accuracy><Statistical>0.001</Statistical></Accuracy></Wavenumber></EnergyWavelength><Probability> <LineStrength><Value units="cm/mol"> e-23</value> <Accuracy><Statistical>0.3</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm"> </value> <Accuracy><Statistical>0.0005</Statistical></Accuracy></Wavenumber></EnergyWavelength><Probability> <LineStrength><Value units="cm/mol"> e-22</value> <Accuracy><Statistical>0.15</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> S&MPO
24 Reims Team Prof. Alain BARBE Experimental high-resolution IR spectra and analysis, intensity measurements and isotopic species Spectroscopic and molecular constants, atmospheric ozone Prof. Vladimir TYUTEREV Theoretical models and parameters optimization, global variational calculations Potential / Dipole / Wavefunctions Mr. Jean-Jacques PLATEAUX Codes for primary data reduction, multispectra line shapes analysis program (MULTIFIT) Dr. Laurence REGALIA-JARLOT Spectra recording and primary data reduction Dr. Marie-Renee DE BACKER-BARILLY Absolute intensity measurements, isotopic spectra analysis, Dobson spectrometry Mr. Xavier THOMAS Instrumental and software support of FTS and spectra recording Mr. Pierre VON DER HEYDEN Instrumental support of FTS, optical and mechanical systems, ozone generation S&MPO
25 Tomsk Team Dr. Semen MIKHAILENKO High-resolution spectra analysis, data reduction Obs-calc fitting, parameters, statistics, line parameters compilation Mr. Yurii BABIKOV Program implementation of S&MPO Interactive dialogs, graphical design, spectrum simulation Internet site development and administration Prof. Sergei TASHKUN Code for spectra calculation (GIP) Optimization of codes for global calculations Dr. Evgeniya STARIKOVA Analysis of spectra of 18 O 3 and 18 O enriched species Dr. Olga SULAKSHINA Dipole moment derivatives, analysis of the (301)/(230) system Mr. Yurii BORKOV Dipole moment derivatives, isotopic parameters S&MPO
26 Other Contributors Prof. Jean-Marie FLAUD analysis and predictions of the 005/104/311 bands system Prof. Robert GAMACHE Line widths and partition functions calculations Dr. Samir KASSI CRDS spectra registration above 5000 cm -1 Dr. Alain CAMPARGUE CRDS spectra registration above 5000 cm -1 Dr. Arnaud CHICHERY Analysis of spectra of 18 O 3 and 18 O enriched species Dr. T. COURS Wavefunction plots from global models S&MPO
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