Water spectroscopy with a Distributed Information System

Transcription

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 1

2 Content 1. Introduction 2. Basic concepts of 2.1. Physical Approximation 2.2. Information Model 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 2

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 ( knowledge 1. System has to have primary (data and 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, datacompare, sourcesdataprimaryondataexpertdecompose,(, types ( sources construct composite information Technical requirements Short time of information actualization ( place Access (in any time and from practically any Additional services for information processing 3

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) ( no - (yes and 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 4

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) Expert (data and knowledge) - partially in both systems ( no (yes and - Requirement for embedded applications Collective work - no applications for data manipulations Technical requirements Actualization Access Additional services years - access to web applications - data representation in tabular and graphical forms, calculations of spectral functions SPECTRA SAGA 5

6 Basic concepts of Physical Approximations General physical idea Chain of direct problems Chain of inverse problems Information Model Information Source Components of Web information system 6

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. 7

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). 8

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). ( T6 ) Determination of the Einstein coefficients Determination of the energy levels of an isolated molecule (T7). 9

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. 10

11 Information Source Data Metadata Water Vapor Measurements between 590 and 2582 cm-1: Line Positions and Strengths Robert A. Toth ( 1998 ) JOURNAL OF MOLECULAR SPECTROSCOPY 190, ARTICLE NO. MS Primary Information Source 11

12 Water. Distributed Information System Information system Statistics of primary information sources ( download Data Manipulation (upload and ( plots Representation (tables and 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. 12

13 Information system State of the art Part of IS Entities Problems status Database Primary data sources Data manipulation (upload, storage, ( download presentation, Done Interfaces References Done Database Knowledgebase Interfaces Energy levels Upload and download of energy levels Generation of semantic metadata Data sources search, tabular and graphical data comparison, root mean 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 13

14 Primary information sources in experiment ( calculation ) may 2008 Molecule Energy levels Transitions Line Profiles H 2 O 34 ( 3 ) 62 ( 3 ) 3 ( 2 ) 49 ( 1 ) 27 ( 1 ) H 2 17 O 19 ( 2 ) 40 ( 2 ) 3 ( 1 ) H 2 18 O 19 ( 2 ) 41 ( 1 ) 6 ( 1 ) HDO 34 ( 1 ) 77 ( 1 ) 2 ( 1 ) HD 18 O HD 17 O D 2 O 18 ( 1 ) 38 ( 1 ) 9 ( 1 ) N 2 O 2 H 2 O air 14

15 ( Registration 15

16 ( Authorization 16

17 ( Reservation of place on the server 17

18 Primary information sources Title and link to publication 18

19 Primary information source Additional data (Metadata) formed by user 19

20 Upload of energy levels Choice of substance and description of data file structure 20

21 Data file schema and file upload Data file structure Description of file structure 21

22 Review of uploaded energy levels 22

23 Transitions. Comparison and Download 23

24 Line Profile Root mean square deviations 24

25 Line Profile Root mean square deviations 25

26 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 W@DIS? The methods of Google or Yahoo is useless. Most resources of W@DIS are. agentssearchtheforresources invisible The Semantic Web approach was used in W@DIS for realization of semantic search. Preliminary results are discussed below. 26

27 Data Physical entities in Energy Levels Quantum numbers (Normal modes, ( Schwenke BT2, 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),. Additional entities Uncertainties of VW, Intensities, Halfwidth, Shift, Temperature Dependence, 27

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 Title of information source, commentary, reference, input data (URI), method of solution 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, dataoutput, datainput, dataatomic, parts, sourceinformationcomposite, source 28

29 Molecular spectroscopy Taxonomy of entities and properties Taxonomy Information of information model of model molecular of List of properties. molecular spectroscopy Information model of spectroscopy molecular spectroscopy Taxonomy 29

30 Protégé interface for semantic search of information sources 30

31 Future development Composite Information Sources Publication of an information source in 31

32 Composite Information Sources ( Construction ) Data manipulation Primary Information Sources, Operations and Rules for Data and Metadata manipulations Composite Information Source 32

33 Construction Results Functional Decomposition of Composite Information Source HITRAN- expert composite data (no computer facilities for ( decomposition Primary Information Sources 33

34 Primary information sources Approvement Composite information sources Publication of an information source in Experts Users HiTran Public expert resources Personal resources A set of rules and operations for information sources manipulations Public primary information sources Personal resources Data upload Information sources recommended by user for publication Recommendation Rejection 34

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 facts. Informational model of molecular spectroscopy has been developed on the example of C 2v and C s symmetry molecules. In W@DIS one can work with the following molecules: H 2 O, O 3, SO 2, H 2 S W@DIS has facilities for pairwise comparison of data sets and calculations of root-mean-square deviations, sets upload and download, IS W@DIS 35

36 Thank you! 36