S&MPO 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., 634021 Tomsk, RUSSIA
2Groupe de Spectrométrie Moléculaire et Atmosphérique,
Université de Reims Champagne-Ardenne,
Reims FRANCE
S&MPO Spectroscopy and Dynamics of Ozone, October 3-5, 2011 Reims, FRANCE
General Structure of the System
User
Controller
(PHP)
Templates library
(PHP smarty)
Model
library (PHP)
Calculation
modules (C, C++)
Relational
DB (MySQL)
Request Response
S&MPO
S&MPO Spectroscopy and Dynamics of Ozone, October 3-5, 2011 Reims, FRANCE
VAMDC NODE
dictionaries.py
models.py
queryfunc.py
Relational
DB + views
S&MPO Spectroscopy and Dynamics of Ozone, October 3-5, 2011 Reims, FRANCE
Example of VAMDC request
http://vamdc.univ-reims.fr/smpo/tap/sync/?LANG=VSS1&FORMAT=XSAMS&QUERY=SELECT%20ALL%20W
HERE%20RadTransWavenumber%3E1000%20and%20RadTransWavenumber%3C1010
S&MPO Spectroscopy and Dynamics of Ozone, October 3-5, 2011 Reims, FRANCE
Part of VAMDC response
<?xml version="1.0" encoding="UTF-8"?> <XSAMSData xmlns="http://vamdc.org/xml/xsams/0.2" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://vamdc.org/xml/xsams/0.2 ../../xsams.xsd"> <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">47.984745</Value></MolecularWeight></StableMolecularProperties> </MolecularChemicalSpecies> <MolecularState stateID="SGSMA-SMPO-021"> <Description/> <MolecularStateCharacterisation>
<StateEnergy energyOrigin="Zero-point energy"><Value units="unitless">2407.927</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 Spectroscopy and Dynamics of Ozone, October 3-5, 2011 Reims, FRANCE
Part of VAMDC response
<MolecularWeight><Value units="unitless">53.997482</Value></MolecularWeight></StableMolecularProperties> </MolecularChemicalSpecies>
<MolecularState stateID="SGSMA-SMPO-021"> <Description/>
<MolecularStateCharacterisation>
<StateEnergy energyOrigin="Zero-point energy"><Value units="unitless">2407.927</Value></StateEnergy> </MolecularStateCharacterisation> </MolecularState> </Molecule> </Molecules> </Species> <Processes> <Radiative> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm">1000.00182</Value> <Accuracy><Statistical>0.0005</Statistical></Accuracy></Wavenumber></EnergyWavelength><Probability> <LineStrength><Value units="cm/mol">1.38973080946e-20</Value> <Accuracy><Statistical>0.15</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm">1000.00457</Value> <Accuracy><Statistical>0.0005</Statistical></Accuracy></Wavenumber></EnergyWavelength><Probability> <LineStrength><Value units="cm/mol">1.73810987938e-20</Value> <Accuracy><Statistical>0.15</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm">1000.0089</Value> <Accuracy><Statistical>0.0005</Statistical></Accuracy></Wavenumber></EnergyWavelength><Probability>
S&MPO Spectroscopy and Dynamics of Ozone, October 3-5, 2011 Reims, FRANCE
Part of VAMDC response
<LineStrength><Value units="cm/mol">5.60677211521e-24</Value> <Accuracy><Statistical>0.1</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm">1000.00929</Value><Accuracy><Statistical>0.0005</Statistical></Accuracy></Wavenumber></EnergyWavel ength><Probability> <LineStrength><Value units="cm/mol">7.76460212662e-23</Value> <Accuracy><Statistical>0.15</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm">1000.0103</Value> <Accuracy><Statistical>0.0006</Statistical></Accuracy></Wavenumber></EnergyWavelength><Probability> <LineStrength><Value units="cm/mol">1.31558161043e-24</Value> <Accuracy><Statistical>0.15</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm">1000.01294</Value> <Accuracy><Statistical>0.001</Statistical></Accuracy></Wavenumber></EnergyWavelength><Probability> <LineStrength><Value units="cm/mol">3.06019098594e-23</Value> <Accuracy><Statistical>0.3</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength> <Wavenumber><Value units="1/cm">1000.01357</Value> <Accuracy><Statistical>0.0005</Statistical></Accuracy></Wavenumber></EnergyWavelength><Probability> <LineStrength><Value units="cm/mol">1.53376779947e-22</Value> <Accuracy><Statistical>0.15</Statistical></Accuracy></LineStrength></Probability> </RadiativeTransition> <RadiativeTransition><EnergyWavelength>
S&MPO Spectroscopy and Dynamics of Ozone, October 3-5, 2011 Reims, FRANCE
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
S&MPO Spectroscopy and Dynamics of Ozone, October 3-5, 2011 Reims, FRANCE
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 18O
3and 18O enriched species
●
Dr. Olga SULAKSHINA
– Dipole moment derivatives, analysis of the (301)/(230) system
●
Mr. Yurii BORKOV
S&MPO Spectroscopy and Dynamics of Ozone, October 3-5, 2011 Reims, FRANCE
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 18O
3and 18O enriched species
●