Jonathan Tennyson Jonathan Tennyson Department of Physics and - PowerPoint PPT Presentation

Jonathan Tennyson Jonathan Tennyson Department of Physics and Astronomy, University College Department of Physics and Astronomy, University College London, WC1E 6BT, UK London, WC1E 6BT, UK E- -mail: mail: j.tennyson@ucl.ac.uk j.tennyson@ucl.ac.uk E Alexander Z. Fazliev Alexander Z. Fazliev Institute of Atmospheric Optics SB RAS, Institute of Atmospheric Optics SB RAS, Akademichesky Akademichesky av.1, Tomsk 634055, Russia av.1, Tomsk 634055, Russia E E- -mail mail: : faz@iao.ru faz@iao.ru CITES – CITES – 2009, Krasnoyarsk 2009, Krasnoyarsk

Content Content VAMDC Motivation Virtual Atomic and Molecular Center Atomic & Molecular Databases A&M Challenges VAMDC End User Communities VAMDC project organisation Molecular data and metadata Problem Definition Molecular spectroscopy model Elementary solution of spectroscopic problem Primary information sources Upload of energy levels Transitions. Comparison and Download Line Profile Root mean square deviations Composite solution of spectroscopic problems Validity Properties for solution of spectroscopic problem Т 6 Automatically computed root-mean square deviation of solutions Decomposition of composite data sources H 2 O Automatic semantic processing Distributed information system on molecular spectroscopy CITES – CITES – 2009, Krasnoyarsk 2009, Krasnoyarsk

Motivation Motivation The existing problems can be divided into two categories: (1) data completeness and quality assessment and (2) data interface including problem specific tools for data mining . Today those issues are tackled by a number of data centres but they are highly focussed on specific applications and non-flexible. Thus, there is a strong need to: – Develop close links between the user communities, the data producers and data centres based on modern technology. – Establish better international coordination in order to promote atomic and molecule data compilation and database activities, avoid duplication of efforts and ensure the use of the best available data. CITES – CITES – 2009, Krasnoyarsk 2009, Krasnoyarsk

Virtual Atomic and Molecular Center Virtual Atomic and Molecular Center Name of the coordinating person: l Professor M.L. Dubernet, LPMAA/CNRS FP7 – e-Infrastructure Program Project l 15 legal partners - 21 institutes or departments l France, UK, Austria, Italia, Sweden, Germany, l Serbia • Russian Federation (ISAN, IAO, IA RAS, Institute of Technical Physics) Venezuela l Duration 1 July 2009 – 31 December 2012 l CITES – CITES – 2009, Krasnoyarsk 2009, Krasnoyarsk

Atomic & Molecular Databases Atomic & Molecular Databases Contain Atomic and Molecular Data l Data from laboratory experiments & calculations l Spectroscopic data: linelists and their characteristics l Rate coefficients as a function of temperature l Cross-sections as function of energy, angles, … l Many processes: chemical reaction, collisional excitation, l photo-chemical reaction Very Different Chemical Species from atomic (isotopes l and ions) to molecules (various isotopologues) and even to surfaces or solids CITES – CITES – 2009, Krasnoyarsk 2009, Krasnoyarsk

A&M Challenges A&M Challenges A&M data underpins many areas of research l Providing access to a wide range of users (astronomy, l nuclear, climatology, biology) in academia and industry Data is complex and increasingly large l Handling of data (often) involves use of applications l Issues with ensuring data completeness & quality l Coordination and standards – organising the A&M l community Challenge: provide data access to all A&M data to all end user communities CITES – CITES – 2009, Krasnoyarsk 2009, Krasnoyarsk

VAMDC End User Communities VAMDC End User Communities Astrophysical, atmospheric, plasma, combustion media l Simulations, Observations, Diagnostics l Industrial Applications, e.g. lighting, etching, e.g. l PLASIMO Teaching Outreach l Range of Complexity of user requirements l CITES – CITES – 2009, Krasnoyarsk 2009, Krasnoyarsk

VAMDC project organisation VAMDC project organisation Networking Activities l Training, workshops l Science requirements, strategy l Interface to external groups (VO, Grid, etc) l Service Activities l Deployment of A+M services l Support to the service and user communities l Research Activities l Standards (XML Schema, Dictionnaries, Query l Language, Registry) Publishing and Data MiningTools l CITES – CITES – 2009, Krasnoyarsk 2009, Krasnoyarsk

Problem Definition Problem Definition Create a distribution information system on molecular spectroscopy oriented on semantic description of molecular spectroscopy problems’ solutions properties 1. Create a distributed information system on molecular spectroscopy containing the solutions of spectroscopic problems and the solution properties. 2. Create an open computable logic theory of solution properties CITES – CITES – 2009, Krasnoyarsk 2009, Krasnoyarsk

Model of Atmospheric Spectroscopy Model of Atmospheric Spectroscopy (0- -th approximation) th approximation) (0 Inverse Problems Direct Problems Isolated molecule Task on isolated molecule physical characteristics task energy level definition (T7) (T1) Einstein coefficients Calculations Isolated molecules spectral definition task (T6) line parameters task (T2) Task on quantum numbers Spectral line profile assignment to spectral lines parameters task (T3) (T5) Task on interacting molecule Spectral functions spectral line parameters calculation task (T4) Measurements definition (ET) Two chains of problems are selected for Spectral functions approximation for domain description. measurement task (E)

Model of Atmospheric Spectroscopy Model of Atmospheric Spectroscopy (1- -approximation) approximation) (1 Isolated molecule Task on isolated molecule physical characteristics task energy level definition (T7) (T1) Einstein coefficients Isolated molecules spectral definition task (T6) line parameters task (T2) Task on quantum numbers Spectral line profile assignment to spectral lines parameters task (T3) (T5) Task on interacting molecule Spectral functions spectral line parameters calculation task (T4) definition (ET) Direct Problems Inverse Problems Root-mean-squire deviations

Elementary solution of spectroscopic problem Elementary solution of spectroscopic problem Elementary source characteristics Elementary source characteristics molecule – H 2 O the list of physical quantities – energy levels E (cm -1 ), Quantum numbers (v 1 v 2 v 3 J K a K c ), correction for the value of energy level dE ( см -1 ), Number of transitions publication - Schwenke D.W., New H 2 O Rovibrational Line Assignments. // Journal of Molecular Spectroscopy, 1998, v. 190, no. 2, p. 397-402 data - ……………………………………………………………… CITES – CITES – 2009, Krasnoyarsk 2009, Krasnoyarsk

Primary information sources Primary information sources Title and link to publication CITES CITES – – 2009, Krasnoyarsk 2009, Krasnoyarsk

Primary information source Primary information source Additional data (Metadata) formed by user CITES CITES – – 2009, Krasnoyarsk 2009, Krasnoyarsk

Upload of energy levels Upload of energy levels Choice of substance and description of data file structure CITES CITES – – 2009, Krasnoyarsk 2009, Krasnoyarsk

Data file structure Description of 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 Data file schema and file upload Data file schema and file upload CITES CITES – – 2009, Krasnoyarsk 2009, Krasnoyarsk

Review of uploaded energy levels Review of uploaded energy levels CITES CITES – – 2009, Krasnoyarsk 2009, Krasnoyarsk

Transitions . Transitions Comparison and Download

Line Profile Line Profile Root mean square deviations

Line Profile Line Profile Root mean square deviations CITES CITES – – 2009, Krasnoyarsk 2009, Krasnoyarsk

Composite solution of spectroscopic problems 1.HITRAN, GEISA, …. 2.Implicit solutions, unknown solutions or unpublished solutions CITES – CITES – 2009, Krasnoyarsk 2009, Krasnoyarsk

Validity Formal constraints Data type – quantum numbers – natural numbers, intensity, half-width, frequency, energy levels – positive real numbers, …. Variation interval – 0 < frequency < 45000 cm -1 , 10 -16 cm/mol < intensity <10 -30 Selection rules - normal modes - k a +k c =J or J +1, ….. precise quantum numbers – J < 60, 0 < s < 5, …… Publication constraints Whether a result is published or not Non-formal constraints. Experts’ opinion CITES – CITES – 2009, Krasnoyarsk 2009, Krasnoyarsk