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W@DIS : Water spectroscopy with a Distributed Information System

W@DIS : Water spectroscopy with a Distributed Information System. A.Z.Fazliev 1 , A.G.Császár 2 , J.Tennyson 3 1. Institute of Atmospheric Optics SB RAS, Tomsk, Russia 2. Eötvös University, Institute of Chemistry, Budapest, Hungary 3. University College London, London, UK.

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W@DIS : Water spectroscopy with a Distributed Information System

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  1. W@DIS: Water spectroscopy with a Distributed Information System A.Z.Fazliev1, A.G.Császár2, J.Tennyson3 1. Institute of Atmospheric Optics SB RAS, Tomsk, Russia 2. Eötvös University, Institute of Chemistry, Budapest, Hungary 3. University College London, London, UK 10th International HITRAN Conference, 22-24 June 2008

  2. Content Introduction Basic concepts of W@DIS2.1. Physical Approximation2.2. Information Model W@DIS3.1.Data Manipulations3.2. Data Representation (Tables and Plots)3.3. Comparison and calculations of root mean square deviation3.4. How to find certain information sources in W@DIS? Further development Conclusion 10th International HITRAN Conference, 22-24 June 2008

  3. Requirements for information system on spectroscopy(W@DIS)‏ • Basic requirement • System has mainly valid data. Data are valid if they are experimentally verified.A user can easily check which data are experimental, which are calculated and which are of indefinite status. • Requirements for sorts of data • System has to have primary (data and knowledge)‏ • System has to haveexpert (data and knowledge) based on formal and informal constrains. These constrains has to be explicitly formulated. • Requirements for embedded applications • Applications have to provide collective work with data and knowledge manipulation (upload primarydata and download primary and expert data and metadata, check information on formal constrains (selection rules, process types, …), decompose expert data on primary data sources, compare data, construct composite information sources)‏ • Technical requirements • Short time of information actualization • Access (in any time and from practically any place)‏ • Additional services for information processing 10th International HITRAN Conference, 22-24 June 2008

  4. Does HITRAN satisfies these requirements? • Basic requirement • Valid data– it is rather difficult to make decomposition of the HITRAN data and estimate their validity • Requirements for data • Primary (data and knowledge) -only references to data • Expert (data and knowledge) - (yes and no)‏ • Requirement for embedded applications • Collective work - no applications for data manipulations • Technical requirements • Actualization - 3-4 years • Access - web access to files and PC applications • Additional services - no web applications 10th International HITRAN Conference, 22-24 June 2008

  5. Does information systems SPECTRA and SAGA satisfies these requirements? Basic requirement Valid data – systems based on HITRAN and GEISA data Requirements for data Primary (data and knowledge) -partially in both systems Expert (data and knowledge) - (yes and no)‏ Requirement for embedded applications Collective work - no applications for data manipulations Technical requirements Actualization - 3-4 years Access - access to web applications Additional services - data representation in tabular and graphical forms, calculations of spectral functions SPECTRA – http://spectra.iao.ru SAGA – http://saga.atmos.iao.ru 10th International HITRAN Conference, 22-24 June 2008

  6. Basic concepts of W@DIS • Physical Approximations • General physical idea • Chain of direct problems • Chain of inverse problems • Information Model • Information Source • Components of Web – information system 10th International HITRAN Conference, 22-24 June 2008

  7. General physical idea Physical idea for data systematization in molecular spectroscopy is to separate the set of physical entities values into four parts. • The first part consists of the identified energy levels of molecules. • The second part consists of the allowed transitions, their quantum numbers and Einstein coefficients. The values of these both parts can be related to one isolated molecule and so they do not depend on the thermodynamic entities. • The third part characterizes the molecular gas depending on the thermodynamic entities and consists of intensities and set of the physical quantities which describe the results of the molecular collisions in the gas. • The fourth part consists of results of measurement and calculations of spectral functions. 10th International HITRAN Conference, 22-24 June 2008

  8. Chain of direct problems • Determination of the energy levels of an isolated molecule (T1). • Determination of the spectral line parameters of an isolated molecule (T2). • Determination of the contour parameters for spectral line (T3). • Calculation of spectral functions (T4). • Measurements of spectral functions (E1). 10th International HITRAN Conference, 22-24 June 2008

  9. Chain of inverse problems • Determination of the spectral line parameters of the molecule (ET). • Subtask of transition frequency determination (ET1). • Subtask of spectral line intensities determination (ET2). • Subtask of determination of the half-widths, shifts, and the temperature dependences of half-widths and shifts (ET3). • Spectral lines assignment (T5). • Determination of the Einstein coefficients (T6)‏ • Determination of the energy levels of an isolated molecule (T7). 10th International HITRAN Conference, 22-24 June 2008

  10. Information Source What is the minimal portion of data which is semantically significant in the information system on molecular spectroscopy? We use term primary information source to define the data and metadata which are the result of solution (measurement) of one of the above mentioned spectroscopy problems, related to one molecule and published as a definite resource (in a journal or via the web). The composite information sources (for instance, Hitran) are the sets of the primary information sources. But it’s rather difficult to check this composition consistence. One of the goal of W@DIS is to make the process of decomposition of the composite information sources on primary information sources automatic. 10th International HITRAN Conference, 22-24 June 2008

  11. Information Source Primary Information Source Data Metadata Water Vapor Measurements between 590 and 2582 cm-1: Line Positions and Strengths Robert A. Toth JOURNAL OF MOLECULAR SPECTROSCOPY 190, 379–396 (1998)‏ ARTICLE NO. MS987611 10th International HITRAN Conference, 22-24 June 2008

  12. Water . Internet@ccessibleDistributedInformationSystem http://wadis.saga.iao.ru W@DISInformation system Statistics of primary information sources Data Manipulation (upload and download)‏ Representation (tables and plots)‏ Comparison and Calculation of Root Mean Square Deviations How to find certain information sources in W@DIS? Data and Metadata. Physical entities and other entities in W@DIS. 10th International HITRAN Conference, 22-24 June 2008

  13. W@DIS Information system State of the art Part of IS Entities Problems status Database Interfaces Primary data sources References Data manipulation (upload, storage, presentation, download)‏ Done Done Database Knowledgebase Interfaces Energy levels Upload and download of energy levels Generation of semantic metadata Data sources search, tabular and graphical data comparison, rootmean square deviation Done Done Done Database Knowledgebase Interfaces Transitions Upload and download of transitions Generation of semantic metadata Data sources search, tabular and graphical data comparison, root mean square deviation Done Done Done Database Knowledgebase Interfaces Line profiles Upload and download of line profile parameters Generation of semantic metadata Data sources search, tabular and graphical data comparison, root mean square deviation Done Done Done 10th International HITRAN Conference, 22-24 June 2008

  14. Primary information sources in W@DISexperiment(calculation )may 2008 Molecule Energy levels Transitions Line Profiles H2O 34 (3)‏ 62 (3)‏ 3 (2)‏ 49 (1)‏ 27(1)‏ 44 60 H217O 19 (2)‏ 40 (2)‏ 3 (1)‏ 1 - 1 2 H218O 19 (2)‏ 41 (1)‏ 6 (1)‏ 2 1 3 5 HDO 34 (1)‏ 77 (1)‏ 2 (1)‏ - - - - HD18O 4 3 1 - - - - HD17O - - 1 - - - - D2O 18 (1)‏ 38 (1)‏ 9 (1)‏ - - - - N2 O2 H2O air 10th International HITRAN Conference, 22-24 June 2008

  15. W@DIS(http://wadis.saga.iao.ru)Registration

  16. W@DIS(http://wadis.saga.iao.ru)Authorization

  17. W@DIS(http://wadis.saga.iao.ru)Reservation of place on the server 10th International HITRAN Conference, 22-24 June 2008

  18. Primary information sourcesTitle and link to publication 10th International HITRAN Conference, 22-24 June 2008

  19. Primary information sourceAdditional data (Metadata) formed by user 10th International HITRAN Conference, 22-24 June 2008

  20. Upload of energy levelsChoice of substance and description of data file structure 10th International HITRAN Conference, 22-24 June 2008

  21. Description of file structure Data file schema and file upload Data file structure 0 5 0 2 0 2 7612.724380 0.003027 1 0 5 0 2 1 1 7683.029190 0.003006 1 0 6 0 2 2 1 9271.260790 0.003156 1 2 0 1 2 1 1 10703.137068 0.004243 1 0 5 0 3 1 3 7724.699470 0.003006 1 0 6 0 3 0 3 9009.105574 0.003179 1 0 7 0 3 0 3 10224.562788 0.120009 1 0 8 0 3 0 3 11390.579637 0.009867 1 10th International HITRAN Conference, 22-24 June 2008

  22. Review of uploaded energy levels 10th International HITRAN Conference, 22-24 June 2008

  23. Transitions. Comparison and Download 10th International HITRAN Conference, 22-24 June 2008

  24. Line ProfileRoot mean square deviations 10th International HITRAN Conference, 22-24 June 2008

  25. Line Profile Root mean square deviations 10th International HITRAN Conference, 22-24 June 2008

  26. How to find definite information source in W@DIS?Semantic Web in action There were 570 information sources in W@DIS in may 2008. How one can find a definite information sources or group of these sources in W@DIS? The methods of Google or Yahoo is useless. Most resources of W@DIS are “invisible” resources for the search agents. The Semantic Web approach was used in W@DIS for realization of semantic search. Preliminary results are discussed below. 10th International HITRAN Conference, 22-24 June 2008

  27. Data Physical entities in W@DIS Energy Levels Quantum numbers (Normal modes, BT2, Schwenke)‏ Uncertainties of EL Number of transition defines EL Vacuum Wavenumbers Einstein coefficients Transition quantum numbers (Normal modes, BT2)‏ Uncertainties of VW Vacuum Wavenumbers Intensities Collisional Halfwidth Pressure Shift Transition quantum numbers (Normal modes, BT2), …. Uncertainties of VW, Intensities, Halfwidth, Shift, Temperature Dependence, … Additional entities 10th International HITRAN Conference, 22-24 June 2008

  28. Metadata and other entities in W@DIS Title of information source, commentary, reference, input data (URI), method of solution Min and max value of energy levels, number of energy levels min and max value of total angular momentum J, number of levels with unique and nonunique quantum numbers, number of levels without quantum numbers, number of energy levels with allowed and forbidden quantum numbers Min and max of vacuum wavenumbers, number of (identified, unidentified) transitions, number of (allowed, forbidden) transitions, number of bands, list of bands, .... Min and max value of vacuum wavenumber, quantum number type, number of (identified, unidentified) transitions, number of (allowed, forbidden) transitions, number of bands, list of bands, temperature, pressure, broadening substance, units, ... Substance, atom, molecule, aggregate, gas, physical states, primary information source, composite information source, parts, atomic data, input data, output data, … 10th International HITRAN Conference, 22-24 June 2008

  29. Information model of molecular spectroscopy Taxonomy List of properties.Information model of molecular spectroscopy Molecular spectroscopyTaxonomy of entities and properties 10th International HITRAN Conference, 22-24 June 2008 Taxonomy of information model of molecular spectroscopy

  30. Protégé interface for semantic search of information sources 10th International HITRAN Conference, 22-24 June 2008

  31. Future development Composite Information Sources Publication of an information source in W@DIS 10th International HITRAN Conference, 22-24 June 2008

  32. Composite Information Sources Data manipulation (Construction)‏ Operations and Rules for Data and Metadata manipulations , …… Primary Information Sources Composite Information Source 10th International HITRAN Conference, 22-24 June 2008

  33. Construction Results Functional Decomposition ofComposite Information Source HITRAN- expert composite data (no computer facilities for decomposition)‏ Primary Information Sources 10th International HITRAN Conference, 22-24 June 2008

  34. Publication of an information sourcein W@DIS Experts Users Public expert resources Personal resources HiTran Composite information sources A set of rules and operations for information sources manipulations Public primary information sources Personal resources Data upload Primary information sources Approvement Information sources recommended by user for publication Recommendation Rejection 10th International HITRAN Conference, 22-24 June 2008

  35. Conclusion • A full set of original experimental and calculation data on water molecules has been gathered in W@DIS.Number of primary data sources ~ 580 • A knowledgebase of water molecule information sources has been created. It contains more than 40000 facts. • Informational model of molecular spectroscopy has been developed on the example of C2v and Cs symmetry molecules. In W@DIS one can work with the following molecules: H2O, O3, SO2, H2S • W@DIS has facilities for pairwise comparison of data sets and calculations of root-mean-square deviations, sets upload and download,… • IS W@DIS – http://wadis.saga.iao.ru 10th International HITRAN Conference, 22-24 June 2008

  36. Thank you! 10th International HITRAN Conference, 22-24 June 2008

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