SPECTRA, an Internet Accessible In as long as mation System as long as Spectroscopy of Atmospheric Gases http://spectra.iao.ru Semen MIKHAILENKO, Yurii BABIKOV, Vladimir GOLOVKO, in addition to Sergei TASHKUN

SPECTRA, an Internet Accessible In as long as mation System as long as Spectroscopy of Atmospheric Gases http://spectra.iao.ru Semen MIKHAILENKO, Yurii BABIKOV, Vladimir GOLOVKO, in addition to Sergei TASHKUN www.phwiki.com

SPECTRA, an Internet Accessible In as long as mation System as long as Spectroscopy of Atmospheric Gases http://spectra.iao.ru Semen MIKHAILENKO, Yurii BABIKOV, Vladimir GOLOVKO, in addition to Sergei TASHKUN

Endicott, Katherine, Contributing Journalist has reference to this Academic Journal, PHwiki organized this Journal SPECTRA, an Internet Accessible In as long as mation System as long as Spectroscopy of Atmospheric Gases http://spectra.iao.ru Semen MIKHAILENKO, Yurii BABIKOV, Vladimir GOLOVKO, in addition to Sergei TASHKUN Laboratory of Theoretical Spectroscopy, Institute of Atmospheric Optics, 1, av. Akademicheskii, 634055 Tomsk, Russia System structure The system is a software tool to search in addition to retrieve some in as long as mation from database, process it in addition to display the results in graphical in addition to /or numerical as long as ms. The architecture of this tool is traditional as long as the software of this type in addition to includes the main code, library of classes in addition to routines, in addition to the database. Description of all three parts of the system is given in Refs. [1, 2]. The main code processed the user’s requests in addition to displayed the results in graphical in addition to text as long as ms. Library of classes in addition to routines consists of three parts: the computational modules library (C++ in addition to Fortran languages), PHP classes library [3], the service library (PHP language [4]). The database operates under the DBMS MySQL [5] in addition to includes two parts: a subject oriented database in addition to a database of administrative in as long as mation. The content of database is described in Ref. [1]. Goal The main goal of SPECTRA is to provide an access via Internet to spectroscopic in as long as mation of atmospheric molecules in addition to to per as long as m some spectroscopic calculations interactively. Among the problems that can be solved are: retrieval, extraction, in addition to visualization of spectroscopic data; simulation in addition to visualization of high in addition to low resolution spectra; calculations with user defined gas mixtures; calculations of line positions in addition to intensities by the effective operator method; download of the results to the user’s computer in addition to /or saving these results in the system. All results can be displayed in graphical in addition to numerical as long as ms as well as downloaded on the user’s computer by request. Home page of the system in addition to a window of the help subsystem are shown on Figure 1. Figure 1. Home page of the system (on the left), window of the help system (on the right). Main Options Access to line-by-line spectroscopic parameters of rotation-vibration transitions of 45 molecules in the 0 – 25 000 cm-1 spectral range Calculation of spectrum functions (stick-diagram, absorption coefficient, transmission, emission, absorption) as a function of the wavenumber as long as selected Molecule / Isotopic species / B in addition to (s) Calculation of absorption, transmission or emission spectra as long as selected Gas Mixture in addition to Spectral Region Preparation of gas mixtures ( as long as registered users only) Convolution of high resolution spectra with different apparatus functions Visualization of the request results in graphical in addition to numerical as long as ms Downloading of the results to a user’s computer Saving data in the user’s directory on the server ( as long as registered users only) Creation of the personal sets of spectra in addition to gas mixtures ( as long as registered users only) Downloading of the user spectra on the server ( as long as registered users only) Manipulation with saved data ( as long as registered users only) Spectrum simulation using selected Hamiltonian in addition to dipole transition parameters as long as ozone in addition to water molecules Detailed description of the SPECTRA system options is given in Refs. [2, 12]. Some examples of the different system options are given on figures below. Sectroscopic databases SPECTRA provides an access to the following spectroscopic databases (line-by-line lists, cross sections, etc.): a). Well known databanks HITRAN-2006 (including updates 2007 in addition to 2008), ftp://cfa-ftp.harvard.edu/pub/HITRAN/ HITEMP, ftp://cfa-ftp.harvard.edu/pub/HITRAN/ GEISA-2003, ftp://ara01.lmd.polytechnique.fr b). Original data sets developed in the Institute of Atmospheric Optics CDSD, carbon dioxide spectroscopic databank as long as atmospheric in addition to high temperature applications [6, 7], accessible also on ftp://ftp.iao.ru/pub/CDSD in addition to on http://cdsd.iao.ru. PS-2007, calculated linelists as long as 9 isotopic species of the water molecule. All calculations have been done by Dr. S.A. Tashkun using the VTET computer code [8] developed by Dr. D.W. Schwenke, a potential energy surface [9] in addition to a dipole moment surface [10]. IAO, compilation on infrared spectra of three isotopic species of hydrogen sulfide has been done by Dr. O.V. Naumenko. Examples of all spectroscopic databases are given on Figure 2. The system is enhanced by experimental spectra of 34 molecules. This in as long as mation can be obtained in the “Cross-Sections” section. of 34 molecules. References 1. Yu.L. Babikov, A. Barbe, V.F. Golovko, S.N. Mikhailenko, in addition to Vl.G. Tyuterev, in: Proceedings of the 3rd All-Russian Conference on Electronic Libraries: Perspective Methods in addition to Technologies, Electronic Collections. Petrozavodsk, pp.183-187 (2001) 2. S.N. Mikhailenko, Yu.L. Babikov, in addition to V.F. Golovko, Atmospheric & Oceanic Optics, 18, 685-695 (2005) 3. http://www.php.net 4. http://smarty.php.net 5. http://www.mysql.org 6. S.A. Tashkun, V.I. Perevalov, J.-L. Teffo, A.D. Bykov, in addition to N.N. Lavrentieva, in Proceedings of the NATO Advanced Research Workshop on Remote Sensing of the Atmosphere as long as Environmental Security, Rabat, pp.161-169 (2006) 7. S.A. Tashkun, V.I. Perevalov, J.-L. Teffo, A.D. Bykov, in addition to N.N. Lavrentieva, JQSRT, 82, 165-197 (2003) 8. D.W. Schwenke, J. Phys. Chem. 100, 2887 (1996) 9. H. Partridge in addition to D.W. Schwenke, J. Chem. Phys. 106, 4618-4639 (1997) 10. D.W. Schwenke in addition to H. Partridge, J. Chem. Phys. 113, 6592-6597 (2000) 11. O.V. Naumenko in addition to E.R. Polovtseva, Atmospheric & Oceanic Optics, .16, .985-991 (2003) 12. S.N. Mikhailenko, S.A. Tashkun, Yu.L. Babikov, in addition to V.F. Golovko, Atmospheric & Oceanic Optics, 17, 821-831 (2004) 13. S.A. Tashkun in addition to Vl.G. Tyuterev, Proceedings of SPIE, 2205, 188-191 (1994) Figure 4. Examples of gas mixture (on the left) in addition to mixture of isotopic species preparation (in the centre in addition to on the right) Line positions in addition to intensities calculation The GIP code [13] has been developed as a tool as long as calculation in addition to data fitting of rotation-vibration line positions in addition to intensities as long as H2O, O3, H2S, SO2 in addition to some other triatomic molecules using the effective Hamiltonian approach. This code has been integrated in SPECTRA as long as giving a possibility to users calculate rovibrational spectrum as long as selected b in addition to s of ozone in addition to water. Detailed description of this option is given in Ref. [12]. Figure 2. Examples of data sources as long as the water (on the left), carbon dioxide (in the centre) in addition to hydrogen sulfide (on the right) Figure 5. List of available dipole moment parameters as long as the ozone molecule (on the left), the task menu as long as spectra simulation (in the centre) in addition to calculated spectrum in graphical as long as m (on the right) The “Gas mixture spectra” section provides a tool as long as simulating spectra of a selected gas mixture within the specified spectral interval. User can select spectrum type, gas mixture, line shape in addition to apparatus function using pull-down menus in the request as long as m. Upon input editing of general in addition to contour parameters push the button “Simulate spectrum”. The computed spectrum will be shown on the page “Simulation”. To obtain calculated spectrum in text as long as mat user must push on the button “Show”. Figure 3. Examples of the request as long as m as long as the spectra simulation in addition to results of calculations Figure 6. Examples of the spectroscopic data extraction. The list of 16O13C32S b in addition to s (on the left) in addition to the stick-diagram of the ozone b in addition to s between 2900 in addition to 4850 cm-1 (in the centre) in the HITRAN database. Calculated spectrum of the H232S molecule in the 6000 – 6600 cm-1 region using the IAO database (on the right)

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