1. Fazliev A.Z. Institute of atmospheric optics SB RAS, Tomsk Project of distributed informational system on molecular spectroscopy INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

2. Contents Introduction Intellectual solvers Data Algorithmes Data processing facilities Metadata Distributed Informational System INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

3. Introduction The work on creation of information resources on atmospheric spectroscopy has been conducted at the Institute of Atmospheric Optics since the eighties [1]. With the advent of personal computers at the beginning of the nineties, there appeared information systems operating at the client’s side. Appearance of the Internet technologies has allowed one more step in the development of the information system for molecular spectroscopy. The information resource available on the Internet (http://spectra.iao.ru) [2] was based on the known spectroscopic databases Hitran and Geisa. The majority of the problems to be solved by means of the information-computational system (ICS) were related to database search. Scientific publications containing ab initio the calculation data in paper [3] have led to significant growth of the extensional domain. Data amount for water spectrum, for example, has risen a thousand times (about 3×10 8 spectral lines). Publication of calculation results on the Internet in files has promoted semantic analysis of the data accumulated on various Internet sites. Some information systems nevertheless use the data format introduced in the Hitran database. Restrictions imposed by the Hitran data structure on the information systems being currently developed required modifications to the intensional domain (molecular spectroscopy). To solve this problem, we have chosen new data and information handling tools appeared in the late nineties and based on semantic web recommendations. INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

4. Introduction The information system for molecular spectroscopy that we have developed and are now implementing is a part of a web portal (http://atmos.iao.ru). While creating the information system, a series of problems were to be solved. This report is devoted to the description of three of them:http://atmos.iao.ru extension of traditional data format and its organization on the basis of spectral data input within the frames of metadata determined in the XML system. creation of ontology on molecular spectroscopy. metadata exchange in distributed information system on molecular spectroscopy. Reference Voytsekhovskaya O.K., Makushkin Yu.S., et al., Proceedings of 6-th All-Russian Symposium on Molecular Spectroscopy of High and Ultra-high Resolution. Tomsk, 1982. Part 2, P. 42-44. (in Russian) Babikov Yu.L., et al., Internet-collection on molecular spectroscopy, Proceedings of the Third All-Russian Conference on Digital Libraries, Petrozavodsk, 2001, P. 183-187. D.W. Schwenke and H. Partridge, Convergence testing of the analytic representation of an ab initio dipol moment function for water: Improved fitting yields improved intensities, J.Chem.Phys., Vol.113, No.16, P. 6592-6597, 2000. INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

5. Introduction The major information resources available on the Internet can be grouped by the following criteria: 1. A site contains scientific-organizational information on the scientific activity of a laboratory or on the studies in the area of spectroscopy. Most sites with the information on molecular spectroscopy belong to this category. 2. A site contains data files and software for solution of particular problems of molecular spectroscopy. 3. A site provides with the interface for the user to work with databases. As a rule, along with the data on spectral line parameters a database contains information on publications. Data is delivered to the user in a tabular form or as low end graphics. INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

6. Last version of data structure in HITRAN (2003) INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

7. Intellectual solvers http://saga.atmos.iao.ru http://spectra.iao.ru http://ozone.iao.ru INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

8. Simplified solver’s structure Data Spectral lines dataAlgorithms Spectral lines (calculation of line parameters (transition frequencies, line intensities) Spectral functions (absorption coefficient, …) Data handling facilities Tabular display (e-tables) Low End Graphics (pictures) INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

9. Data Substance data (symmetry, molecular constants, rotational, centrifugal distortion and resonance coupling constants, effective dipole moment parameters, intermolecular potentials (long-range potential, short-range potential, isotropic part of potential, polarization part of potential, induction and dispersion potential)) Spectral lines data Spectral functions data (experimental data)Algorithmes Substance (calculation of energy levels, wave functions) Spectral lines (calculation of line parameters (transition frequencies, line intensities, halfwidthes, line shifts, parameters of cross-relaxation) Spectral functions (empiric contours, absorption coefficient, …) Data processing facilities Tabular display (e-tables) Low End Graphics (pictures) High End Graphics (picture processing) Advanced solver’s structure

10. Data handling facilities INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia High end graphics

11. Data input system INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

12. Forming of compound data sources INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia Tr.Freq.Line Intensity |R| 2 Air HWSelf HWT-depend.Pres. shiftMoleculeIdentification H2OH2O 0 0.27522.401e-303.48e-10.0340asdfghj0.04 Tr.Freq.Line Intensity |R| 2 Air HWSelf HWT-depend.Pres. shiftMoleculeIdentification H2OH2O0.27522.401e-30 0.041 0.003 0 00.0035 Tr.Freq.Line Intensity |R| 2 Air HWSelf HWT-depend.Pres. shiftMoleculeIdentification H2OH2O 0.003 0.27522.401e-303.48e-10.0410.035asdfghj0.04 + = Data source 1 Data source 2 DS 1=DS 2DS 1=ds 2 DS 1 DS 2 DS 1DS 2DS1=DS 2DS 1

13. Complete data description Spectal line data Библиографические данные Способы определения численных величин (расчет, эксперимент, подгонка) Spectral functions data Spectral data (frequency range, resolution, optical path length, …) Thermodynamical conditions (temperature, pressure (total, absorbing gas, broadening gas, …)) INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

14. Metadata Data Metadata Reference Partridge&Schwenke Substances H 2 O Thermodynamical Conditions (Normal) Spectroscopic parameters (Spectral range, ….) 123.45 23.456e-23 2.8904e4 7.689e-23 Reference Partridge&Schwenke Substances H2O Thermodynamical Conditions (Normal) Spectroscopic parameters (Spectral range, ….) Transition frequency 3 e8 Intensity 3 e8 ………….. 1:1 N:1

15. Distributed information system (DIS) Tomsk Moscow St.Peterburg N.Novgorod INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia Data & metadata exchange Nodes of DIS

16. Spectroscopy ontology INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia Ontology - collection of information, generally including information about classes and properties The OWL Web Ontology Language is designed for use by applications that need to process the content of information instead of just presenting information to humans.