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Project of distributed informational system on molecular spectroscopy

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

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Project of distributed informational system on molecular spectroscopy

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  1. Project of distributed informational system on molecular spectroscopy Fazliev A.Z. Institute of atmospheric optics SB RAS, Tomsk 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. 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 3×108 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. Introduction INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

  4. 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: • 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. Introduction INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

  5. The major information resources available on the Internet can be grouped by the following criteria: • 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. • A site contains data files and software for solution of particular problems of molecular spectroscopy. • 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. Introduction INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

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

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

  8. Simplified solver’s structure Data Spectral lines data Algorithms 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. Advanced solver’s structure 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) INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

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

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

  12. DS 1 |R|2 |R|2 |R|2 DS 1=DS 2 Tr.Freq. Tr.Freq. Tr.Freq. Line Intensity DS 1=ds 2 Line Intensity Line Intensity Air HW Air HW Air HW DS 2 Self HW Self HW Self HW DS 2 T-depend. T-depend. T-depend. DS 1 Pres. shift DS 2 Pres. shift Pres. shift Identification Identification Identification DS 1 DS1=DS 2 Molecule Molecule Molecule 0.003 0 0.2752 0.2752 2.401e-30 2.401e-30 3.48e-1 3.48e-1 0.034 0.041 0.04 0.04 0.035 0 asdfghj asdfghj H2O H2O 0 0.041 0.2752 2.401e-30 0.003 0 0.0035 H2O Forming of compound data sources Data source 1 + Data source 2 = INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

  13. 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, …)) Complete data description INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

  14. Metadata Reference Partridge&Schwenke Substances H2O Thermodynamical Conditions (Normal) Spectroscopic parameters (Spectral range, ….) Reference Partridge&Schwenke Substances H2O Thermodynamical Conditions (Normal) Spectroscopic parameters (Spectral range, ….) 1:1 123.45 23.456e-23 2.8904e4 7.689e-23 123.45 23.456e-23 2.8904e4 7.689e-23 123.45 23.456e-23 2.8904e4 7.689e-23 123.45 23.456e-23 2.8904e4 7.689e-23 123.45 23.456e-23 2.8904e4 7.689e-23 123.45 23.456e-23 2.8904e4 7.689e-23 123.45 23.456e-23 2.8904e4 7.689e-23 123.45 23.456e-23 2.8904e4 7.689e-23 123.45 23.456e-23 2.8904e4 7.689e-23 123.45 23.456e-23 2.8904e4 7.689e-23 123.45 23.456e-23 2.8904e4 7.689e-23 123.45 23.456e-23 2.8904e4 7.689e-23 123.45 23.456e-23 2.8904e4 7.689e-23 Transition frequency 3 e8 Intensity 3 e8 ………….. N:1 Metadata Data INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

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

  16. Spectroscopy ontology 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. INTAS Workshop “Complete Spectroscopy of Water”, 20-22 May, 2004, N.Novgorod, Russia

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