W@Dis: Water Spectroscopy With A Distributed Information System
Creators: name: A. Z. Fazliev
name: A. G. Császár
name: J. Tennyson
Publisher: name: Zenodo
Year: 2008
Subjects: Astronomical spectroscopy
HITRAN

description: Present-day processing of spectroscopic information involves the use of appropriate files for storing measured and computed data and the application of related protocols. Sometimes these files and applications are accessible via the Internet. The use of the files and the applications is not systematic, because most of them are not interrelated. To change this situation one needs to create a distributed information system (DIS) accessible via the Internet which accumulates shared knowledge and services. The first attempt to implement such a system1 was made at the Institute of Atmospheric Optics of the Russian Academy of Sciences in 2000. Data from HITRAN2 , GEISA3 , and selected original sources were loaded into a relational database. Web-based interfaces were used for presentation of spectral line parameters and for calculation of spectral functions (absorption and emission coefficients, etc.). These calculations were based on well-known algorithms and the results were shared by specialists in molecular spectroscopy. The main disadvantages of this system were the absence of an explicitly specified logical structure and the absence of checking procedures during uploading of data and for the results obtained in calculations. A significant step forward was the implementation of a distributed information system4 in 2005. In this system the spectroscopic tasks were roughly divided into two chains: a chain of direct and a chain of inverse problems. Both chains contain several computational tasks. The results of the first task of the inverse problem are the measurement results. At present the three active nodes of the DIS are Tomsk, St. Petersburg and Nizhnii Novgorod. Further steps for the development of a user-friendly DIS were made during the last two years. These developments were based on the conceptual analysis of molecular spectroscopy problems. The principal aim of the domain analysis is an explicit representation of shared information components of molecular spectroscopy can be processed by computers. Two types of components were considered. The first consists of spectral data such as energy levels, transition wavenumbers, intensities and certain computational data. This component is represented in the DIS in form of a relational database containing the values of the physical quantities. The second one contains the semantic data that can be processed in computers with the help of an inference engine. A slightly simplified model was applied to the spectroscopy of water vapour and resulted in development of the information system5 W@DIS (http://wadis.saga.iao.ru). Data were collected from more than 400 information sources (articles, supplementary materials and other sources) related to water energy levels, transitions and line profile parameters. Data related to the inverse problem were uploaded and form the first type of information component. At the present time the data upload subsystem is accessible via the Internet for any interested user. The W@DIS system allows for the comparison of the stored data. Details of the related structures, as well as representation and comparison of the data will be demonstrated at the meeting. The semantic component is formed semi-automatically during the process of data uploading. The qualitative semantic data (e.g., method of solution and related characteristics) are given by the user. The quantitative semantic data (min and max values of physical quantities, types and values of quantum numbers, and so on) are formed in W@DIS automatically. These semantic data are intended for the solution of two information tasks in molecular spectroscopy: searching the information resources and systematizing the spectroscopic resources on the basis of shared ontologies. The sense and benefit of these information tasks will also be discussed. One of the authors acknowledges the Russian Foundation for Basic Research for financial support. This work was performed as part of the IUPAC Task Group 2004- 035-1-100 _A database of water transitions from experiment and theory_.
description: Session III-3.
description: {"references": ["Yu.L. Babikov et al, Internet collection for Molecular Spectroscopy, Proc. of 3-rd Russian Conf. \u201cDigital Libraries: advanced methods and technologies, digital collections\u201d, Petrozavodsk, 183 (2001).", "Yu.L. Babikov et al, Internet collection for Molecular Spectroscopy, Proc. of 3-rd Russian Conf. \u201cDigital Libraries: advanced methods and technologies, digital collections\u201d, Petrozavodsk, 183 (2001).", "Yu.L. Babikov et al, Internet collection for Molecular Spectroscopy, Proc. of 3-rd Russian Conf. \u201cDigital Libraries: advanced methods and technologies, digital collections\u201d, Petrozavodsk, 183 (2001)."]}