Fazliev A.Z. Institute of atmospheric optics SB RAS, Tomsk Project of distributed informational...

Fazliev A.ZFazliev A.Z..Institute of atmospheric optics SB RAS, TomskInstitute of atmospheric optics SB RAS, Tomsk

Project of distributed Project of distributed informational system on informational system on molecular spectroscopymolecular spectroscopy

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

ContentsContents

IntroductionIntellectual solversDataAlgorithmesData processing facilitiesMetadataDistributed Informational System


IntroductionIntroduction

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.



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.

ReferenceVoytsekhovskaya 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.


http://atmos.iao.ru/

http://atmos.iao.ru/


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.


Last version of data structure in HITRAN (2003)

Last version of data structure in HITRAN (2003)


Intellectual solversIntellectual solvers

http://saga.atmos.iao.ru

http://spectra.iao.ru

http://ozone.iao.ru


Simplified solver’s structureSimplified solver’s structure

DataDataSpectral lines data

AlgorithmsAlgorithmsSpectral lines (calculation of line parameters (transition frequencies, line intensities)Spectral functions (absorption coefficient, …)

Data handling facilitiesData handling facilitiesTabular display (e-tables)Low End Graphics (pictures)



DataData

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)

AlgorithmesAlgorithmesSubstance (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 facilitiesData processing facilitiesTabular display (e-tables)Low End Graphics (pictures)High End Graphics (picture processing)

Advanced solver’s structureAdvanced solver’s structure

Data handling facilitiesData handling facilities


High end graphics

Data input systemData input system


Forming of compound data sourcesForming of compound data sources


Tr.Freq. Line Intensity |R|2 Air HW Self HW T-depend. Pres. shift MoleculeIdentification

H2O00.2752 2.401e-30 3.48e-1 0.034 0 asdfghj0.04


H2O0.2752 2.401e-30 0.041 0.0030 0 0.0035


H2O0.0030.2752 2.401e-30 3.48e-1 0.041 0.035 asdfghj0.04

+

=

Data source 1

Data source 2

DS 1=DS 2 DS 1=ds 2 DS 1 DS 2 DS 2 DS 1 DS 2 DS1=DS 2DS 1

Complete data descriptionComplete 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, …))


MetadataMetadata


Data

Metadata

ReferencePartridge&SchwenkeSubstances H2OThermodynamical Conditions (Normal)Spectroscopic parameters(Spectral range, ….)

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-23123.45 23.456e-23 2.8904e4 7.689e-23123.45 23.456e-23 2.8904e4 7.689e-23123.45 23.456e-23 2.8904e4 7.689e-23123.45 23.456e-23 2.8904e4 7.689e-23123.45 23.456e-23 2.8904e4 7.689e-23123.45 23.456e-23 2.8904e4 7.689e-23123.45 23.456e-23 2.8904e4 7.689e-23123.45 23.456e-23 2.8904e4 7.689e-23123.45 23.456e-23 2.8904e4 7.689e-23

ReferencePartridge&SchwenkeSubstances H2OThermodynamical Conditions (Normal)Spectroscopic parameters(Spectral range, ….)

Transition frequency 3 e8

Intensity 3 e8

…………..

1:1

N:1

Distributed information system (DIS)Distributed information system (DIS)

Tomsk

Moscow

St.Peterburg

N.Novgorod


Data & metadata exchangeNodes of DIS

Spectroscopy Spectroscopy ontologyontology


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.

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