SPECTRA, an Internet Accessible Information System for Spectroscopy of Atmospheric Gases

1
SPECTRA, an Internet Accessible Information
System for Spectroscopy of Atmospheric
Gases http//spectra.iao.ru
Semen MIKHAILENKO, Yurii BABIKOV, Vladimir
GOLOVKO, and Sergei TASHKUN Laboratory of
Theoretical Spectroscopy, Institute of
Atmospheric Optics, 1, av. Akademicheskii, 634055
Tomsk, Russia

• Goal
• The main goal of SPECTRA is to provide an access
  via Internet to spectroscopic information of
  atmospheric molecules and to perform some
  spectroscopic calculations interactively. Among
  the problems that can be solved are
• retrieval, extraction, and visualization of
  spectroscopic data
• simulation and visualization of high and low
  resolution spectra
• calculations with user defined gas mixtures
• calculations of line positions and intensities
  by the effective operator method
• download of the results to the users computer
  and/or saving these results in the system.
• All results can be displayed in graphical and
  numerical forms as well as downloaded on the
  users computer by request. Home page of the
  system and a window of the help subsystem are
  shown on Figure 1.

• 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 for selected Molecule
  / Isotopic species / Band(s)
• Calculation of absorption, transmission or
  emission spectra for selected Gas Mixture and
  Spectral Region
• Preparation of gas mixtures (for registered
  users only)
• Convolution of high resolution spectra with
  different apparatus functions
• Visualization of the request results in
  graphical and numerical forms
• Downloading of the results to a users computer
  
• Saving data in the users directory on the
  server (for registered users only)
• Creation of the personal sets of spectra and gas
  mixtures (for registered users only)
• Downloading of the user spectra on the server
  (for registered users only)
• Manipulation with saved data (for registered
  users only)
• Spectrum simulation using selected Hamiltonian
  and dipole transition parameters for ozone and
  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.

Figure 1. Home page of the system (on the left),
window of the help system (on the right).

• System structure
• The system is a software tool to search and
  retrieve some information from database, process
  it and display the results in graphical and/or
  numerical forms. The architecture of this tool is
  traditional for the software of this type and
  includes the main code, library of classes and
  routines, and the database. Description of all
  three parts of the system is given in Refs. 1,
  2.
• The main code processed the users requests and
  displayed the results in graphical and text
  forms.
• Library of classes and routines consists of three
  parts
• the computational modules library (C and
  Fortran languages),
• PHP classes library 3,
• the service library (PHP language 4).
• The database operates under the DBMS MySQL 5
  and includes two parts a subject oriented
  database and a database of administrative
  information. The content of database is described
  in Ref. 1.

Figure 4. Examples of gas mixture (on the left)
and mixture of isotopic species preparation (in
the centre and on the right)
Line positions and intensities calculation The
GIP code 13 has been developed as a tool for
calculation and data fitting of
rotation-vibration line positions and
intensities for H2O, O3, H2S, SO2 and some other
triatomic molecules using the effective
Hamiltonian approach. This code has been
integrated in SPECTRA for giving a possibility to
users calculate rovibrational spectrum for
selected bands of ozone and water. Detailed
description of this option is given in Ref. 12.
Figure 5. List of available dipole moment
parameters for the ozone molecule (on the left),
the task menu for spectra simulation (in the
centre) and calculated spectrum in graphical form
(on the right)
Figure 2. Examples of data sources for the water
(on the left), carbon dioxide (in the centre) and
hydrogen sulfide (on the right)

• 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 and 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 for
  atmospheric and high temperature applications 6,
  7, accessible also on ftp//ftp.iao.ru/pub/CDS
  D and on http//cdsd.iao.ru.
• PS-2007, calculated linelists for 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 and
  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
  information can be obtained in the
  Cross-Sections section. of 34 molecules.

Figure 6. Examples of the spectroscopic data
extraction. The list of 16O13C32S bands (on the
left) and the stick-diagram of the ozone bands
between 2900 and 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)
References 1. Yu.L. Babikov, A. Barbe, V.F.
Golovko, S.N. Mikhailenko, and Vl.G. Tyuterev,
in Proceedings of the 3rd All-Russian Conference
on Electronic Libraries Perspective Methods and
Technologies, Electronic Collections.
Petrozavodsk, pp.183-187 (2001) 2. S.N.
Mikhailenko, Yu.L. Babikov, and 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, and N.N.
Lavrentieva, in Proceedings of the NATO Advanced
Research Workshop on Remote Sensing of the
Atmosphere for Environmental Security, Rabat,
pp.161-169 (2006) 7. S.A. Tashkun, V.I.
Perevalov, J.-L. Teffo, A.D. Bykov, and N.N.
Lavrentieva, JQSRT, 82, 165-197 (2003) 8. D.W.
Schwenke, J. Phys. Chem. 100, 2887 (1996) 9. H.
Partridge and D.W. Schwenke, J. Chem. Phys. 106,
4618-4639 (1997) 10. D.W. Schwenke and H.
Partridge, J. Chem. Phys. 113, 6592-6597
(2000) 11. O.V. Naumenko and E.R. Polovtseva,
Atmospheric Oceanic Optics, ?.16, ?.985-991
(2003) 12. S.N. Mikhailenko, S.A. Tashkun, Yu.L.
Babikov, and V.F. Golovko, Atmospheric Oceanic
Optics, 17, 821-831 (2004) 13. S.A. Tashkun and
Vl.G. Tyuterev, Proceedings of SPIE, 2205,
188-191 (1994)
Figure 3. Examples of the request form for the
spectra simulation and results of calculations
The Gas mixture spectra section provides a tool
for simulating spectra of a selected gas mixture
within the specified spectral interval. User can
select spectrum type, gas mixture, line shape and
apparatus function using pull-down menus in the
request form. Upon input editing of general and
contour parameters push the button Simulate
spectrum. The computed spectrum will be shown on
the page Simulation. To obtain calculated
spectrum in text format user must push on the
button Show.