1 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 10 th International HITRAN Conference, June 2008

2 Content 10 th International HITRAN Conference, June Introduction 2.Basic concepts of 2.1. Physical Approximation 2.2. Information Model How to find certain information sources in Data Manipulations 3.2. Data Representation (Tables and Plots) 3.3. Comparison and calculations of root mean square deviation 3.4. How to find certain information sources in 4.Further development 5.Conclusion

3 Requirements for information system on spectroscopy 10 th International HITRAN Conference, June 2008 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 1.System has to have primary (data and knowledge)‏ 2.System has to have expert (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 primary data 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

4 Does HITRAN satisfies these requirements? 10 th International HITRAN Conference, June 2008 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 years Access - web access to files and PC applications Additional services - no web applications

5 Does information systems SPECTRA and SAGA satisfies these requirements? 10 th International HITRAN Conference, June 2008 SPECTRA – SAGA – 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 years Access - access to web applications Additional services - data representation in tabular and graphical forms, calculations of spectral functions

6 Basic concepts of 10 th International HITRAN Conference, June 2008 Physical Approximations General physical idea Chain of direct problems Chain of inverse problems Information Model Information Source Components of Web – information system

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. 10 th International HITRAN Conference, 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). 10 th International HITRAN Conference, June 2008

9 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). Chain of inverse problems 10 th International HITRAN Conference, June 2008

10 Information Source What is the minimal portion of data which is semantically significant in the information system on molecular spectroscopy? primary information source 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). composite information sources 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 is to make the process of decomposition of the composite information sources on primary information sources automatic. 10 th International HITRAN Conference, June 2008

11 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. MS Primary Information Source 10 th International HITRAN Conference, June 2008

12 W ater. ccessible D istributed I nformation S ystem 10 th International HITRAN Conference, June Information 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 Data and Metadata. Physical entities and other entities in

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

14 Primary information sources in experiment ( calculation ) may th International HITRAN Conference, June 2008 airH2OH2OO2O2 N2N (1)‏38 (1)‏18 (1)‏D2OD2O HD 17 O HD 18 O (1)‏77 (1)‏34 (1)‏HDO (1)‏41 (1)‏19 (2)‏H 2 18 O (1)‏40 (2)‏19 (2)‏H 2 17 O (1)‏49 (1)‏ 3 (2)‏62 (3)‏34 (3)‏H2OH2O Line ProfilesTransitionsEnergy levelsMolecule

15 ( Registration

16 ( Authorization

17 ( Reservation of place on the server 10 th International HITRAN Conference, June 2008

18 Primary information sources Primary information sources Title and link to publication 10 th International HITRAN Conference, June 2008

19 Primary information source Primary information source Additional data (Metadata) formed by user 10 th International HITRAN Conference, June 2008

20 Upload of energy levels Upload of energy levels Choice of substance and description of data file structure 10 th International HITRAN Conference, June 2008

21 Data file schema and file upload Data file structureDescription of file structure 10 th International HITRAN Conference, June 2008

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

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

24 Line Profile Line Profile Root mean square deviations 10 th International HITRAN Conference, June 2008

25 Line Profile Line Profile Root mean square deviations 10 th International HITRAN Conference, June 2008

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

27 Data Physical entities in 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 10 th International HITRAN Conference, June 2008

28 Metadata and other entities in 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, th International HITRAN Conference, June 2008 Title of information source, commentary, reference, input data (URI), method of solution Substance, atom, molecule, aggregate, gas, physical states, primary information source, composite information source, parts, atomic data, input data, output data, …

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

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

31 Future development 10 th International HITRAN Conference, June 2008 Composite Information Sources Publication of an information source in

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

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

34 Publication of an information source in Primary information sources Composite information sources ExpertsUsers HiTran Public expert resources Public primary information sources Information sources recommended by user for publication Personal resources Approvement Data upload Rejection Recommendation A set of rules and operations for information sources manipulations Personal resources 10 th International HITRAN Conference, June 2008

35 Conclusion 10 th International HITRAN Conference, June 2008 A full set of original experimental and calculation data on water molecules has been gathered in Number of primary data sources ~ 580 A knowledgebase of water molecule information sources has been created. It contains more than facts. Informational model of molecular spectroscopy has been developed on the example of C 2v and C s symmetry molecules. In one can work with the following molecules: H 2 O, O 3, SO 2, H 2 S has facilities for pairwise comparison of data sets and calculations of root - mean-square deviations, sets upload and download,… IS –

36 Thank you! 10 th International HITRAN Conference, June 2008