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Water spectroscopy

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Slide 1Slide 2Slide 3Slide 4Slide 5Slide 6Slide 7Slide 8Slide 9Slide 10Slide 11Slide 12Slide 13Slide 14Slide 15Slide 16Slide 17Slide 18Slide 19Slide 20Slide 21Slide 22Slide 23Slide 24Slide 25Slide 26Slide 27Slide 28Slide 29Slide 30Slide 31Slide 32Slide 33Slide 34Slide 35Slide [email protected]@DIS: Water spectroscopy with a Distributed Information System A.Z.Fazliev1, A.G.Császár2, J.Tennyson31. Institute of Atmospheric Optics SB RAS, Tomsk, Russia2. Eötvös University, Institute of Chemistry, Budapest, Hungary3. University College London, London, UK 10th International HITRAN Conference, 22-24 June 20082Content10th International HITRAN Conference, 22-24 June 2008 1. Introduction2. Basic concepts of [email protected]@DIS2.1. Physical Approximation2.2. Information [email protected]@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 How to find certain information sources in [email protected]@DIS??4. Further development5. Conclusion3Requirements for information system on spectroscopy([email protected]@DIS)10th International HITRAN Conference, 22-24 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 data1. 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 processing4Does HITRAN satisfies these requirements? 10th International HITRAN Conference, 22-24 June 2008 Basic requirement•Valid data – it is rather difficult to make decomposition of the HITRAN data and estimate their validityRequirements 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 manipulationsTechnical requirements• Actualization - 3-4 years• Access - web access to files and PC applications• Additional services - no web applications5Does information systems SPECTRA and SAGA satisfies these requirements?10th International HITRAN Conference, 22-24 June 2008 SPECTRA – http://spectra.iao.ru SAGA – http://saga.atmos.iao.ruBasic requirementValid data – systems based on HITRAN and GEISA dataRequirements 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 manipulationsTechnical requirements Actualization - 3-4 years Access - access to web applications Additional services - data representation in tabular and graphical forms, calculations of spectral functions6Basic concepts of [email protected] concepts of [email protected] International HITRAN Conference, 22-24 June 2008 Physical Approximations• General physical idea• Chain of direct problems• Chain of inverse problemsInformation Model• Information Source• Components of Web – information system7General physical ideaGeneral physical ideaPhysical 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 20088Chain of direct problemsChain 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 20089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 problemsChain of inverse problems10th International HITRAN Conference, 22-24 June 200810Information SourceInformation SourceWhat is the minimal portion of data which is semantically significant in the information system on molecular spectroscopy? We use term primary information sourceprimary 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 sourcescomposite 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 [email protected] is to make the


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