A presentation by Nigel Mason,

Open University, UK

on behalf of the VAMDC consortium

Guide to this presentation

Who are VAMDC

What are aims of VAMDC ?

VAMDC -- the product

VAMDC -- the culture

Who are VAMDC ? CNRS (France): ML Dubernet, V. Boudon, C. Joblin, P. Le Sidaner, B. Schmitt, V. Tyuterev, V. Wakelam, C. Zeippen [LPMAA, ICB, CESR, VOPARIS Data Centre, LPG, GSMA, L3AB, LERMA]

UK: N. Mason (Open University), J. Tennyson, L. Culhane (UCL), T. Millar (Belfast University), H. Mason, G. Del Zanna, N. Walton, (Cambridge University)

VALD Consortium: U. Heiter, N. Piskunov (Uppsalla University, Sweden), T. Ryabchikova (INASAN, Russian Federattion), A. Ryabtsev (ISAN, Russian Federation), F. Kupka, W. Weiss, C. Stuetz (Vienna University)

Germany (Cologne Univ): S. Schlemmer

Belgrade (Astronomical Observatory): M. Dimitrijevic

INAF (Italy): G. Mulas, G. Malloci (Observatory of Catania, of Cagliori)

Russian Federation: V. Perevalov, A. Fazliev (IAO, Tomsk),

Russian Federation: P. Loboda (RFNC-VNIITF, Moscow)

Venezuela: C. Mendoza, L. Nunez IVIC, Caracas)

USA: Y. Ralchenko (NIST), L Rothman (CFA)

What is VAMDC ?

Funded under the “Combination of Collaborative

P ro j ec ts and Coord ina t ion and Suppor t Act ions” Fund ing

S c h e m e o f T h e S e v e n t h F r a m e w o r k P r o g r a m .

42 months from July 2009 with 3,2 million Euros

Grant Agreement number: 239108

What is VAMDC ?

VAMDC will provide a scientific data e-infrastructure enabling easy access to A+M resources

Http://www.vamdc.eu/

Why VAMDC ?

•Atomic & Molecular data underpins a wide range of basic and applied research and industrial development

•Thus there is a need to collect, assess and allow access to a wide range of data

•Hence there are DATABASES but….

Why VAMDC ?

Databases are dispersed

Often in different formats

Access maybe restricted or „regional‟

So need a common portal „single point entry‟

KEY VAMDC OUTCOMES

Develop or/and extend standards for interoperability of AM resources

Implementation of selected databases / Compatibility with existing extraction tools

Find resources easily

Registries at a fine granularity

Query those resources

Query protocols or/and languages

Transfer large quantities of data, Asynchronous Queries

Create a safe environment where latest AM data can be easily published (even small sets)‏

Linking producers and users

KEY BENEFITS

Find any type of AM with a “click”

Uniform access, i.e. saving time with format of data, tools development

Increase level of scientific analysis of ground/space missions or experiments

good standardisation implies Documentation

allows cross-matching of different sets of AM data

allows wide access to the latest published AM data

At present all the above items are not fulfilled

What is VAMDC ?

VAMDC does not collect or commission data but…

Will be a „one stop shop‟ access to databases (currently some 17 are planned)

What is VAMDC ?

Current planned databases Vienna Atomic Line Database (VALD)

CHIANTI

Cologne Database for Molecular Spectroscopy (CDMS) and Jet Propulsion

Laboratory Submillimeter Catalogue

BASECOL GhoSST

UMIST database for astrochemistry

KInetic Database for Astrochemistry (KIDA)

Polycyclic Aromatic Hydrocarbon spectral database

LASP Database

Stark-B

Spectr-W3

TIPTOPbase HITRAN

NIST atomic database

Role of Nodes Q3

Partner

number

Short

Name

WP1 WP2 WP3 WP4 WP5 WP6 WP7 WP8 Total PM

1

CNRS 15

(15)

6

(6)

0

(0)

33

(33)

27(27)

18(18)

6

(6)

6

(6)

111

(111)

2UCAM 0

(2)0(6)

6(0)

18(18)

18(18)

0(0)

0(0)

0(0)

42(44)

3UCL 0

(2)0(6)

6(0)

18(18)

12(12)

0(0)

0(0)

18(18)

54(56)

4OU 0

(2)0(0)

9(9)

0(0)

0(0)

0(0)

6(6)

0(0)

15(17)

5

UW-A 0

(2)

6

(6)

0

(0)

3

(3)

0(0)

0(0)

0

(0)

0

(0)

9

(11)

6UU 0

(2)3(3)

0(0)

3(3)

0(0)

9(9)

0(0)

0(0)

15(17)

7KOLN 0

(2)3(3)

0(0)

0(0)

0(0)

4(5)

0(0)

11(10)

18(20)

8INAF-OAC

0(2)

0(0)

0(0)

9(9)

0(0)

0(0)

6(6)

0(0)

15(17)

9QUB 0

(2)3(3)

0(0)

0(0)

0(0)

6(6)

0(0)

0(0)

9(11)

10

AOB 0

(2)

0

(0)

6

(6)

0

(0)

0(0)

0(0)

0

(0)

0

(0)

6

(8)

11INASAN

0(2)

0(3)

3(0)

0(0)

6(6)

0(0)

0(0)

0(0)

9(11)

12

RFNC-VNIITF

0(2)

0(0)

0(0)

5(0)

0(5)

1(2)

3(2)

3(3)

12(14)

13IAO 0

(2)0(0)

3(3)

0(0)

0(0)

0(0)

12(12)

0(0)

15(17)

14IVIC 0

(2)3(3)

3(3)

6(6)

0(0)

0(0)

0(0)

0(0)

12(14)

15

ISAN 0

(2)

0

(0)

0

(0)

0

(0)

9(9)

0(0)

0

(0)

0

(0)

9

(11)

Total Staff

mnths

58 63 57 185 149 78 65 75 702

LPMAA, LERMA, VOPARIS, LPG, L3AB, GSMA, ICB BASECOL, KIDA, STSP, CH4, O3, PAH , TipTopBase, BELDATA + Technological Node Contact NIST, EuroPlanet , IVOA + all WP (apart WP3) ISM, Planetology, Plasma, Atmosphere, Stellar, Solar

CHIANTI, AstroGrid (Euro-Vo) - QA - Solar, Stellar (2 departments)

HITRAN, GEISA, AstroGrid (Euro-VO)- Software – Support to users (2 departments) Atmosphere, Planetology, Solar, Plasmas

Dissemination/Training - Software - Plasma, Industry, EuroPlanet

VALD - Standards/Software Stellar, Solar, Plasma, Planetology, Atmosphere

VALD - Training/Dissemination - Interoperability Stellar, Solar, Plasma, Planetology, Atmosphere

CDMS and JPL – Software - Interoperability ISM, Planetology, Atmosphere

PAH and LASP (2 Institutes) - Software ISM, Planetology

UMIST Reaction Database – Dictionnaries/XML ISM, Planetology, Atmosphere

BELDATA - Training/Dissemination Solar, Stellar

VALD - Training Tools– User Requirements Stellar, Solar, Plasma, Planetology,, Atmosphere

VALD - Quality Assurance - Stellar, Solar, Plasma, Planetology,, Atmosphere

SPECTR-W3 - Quality Assurance – Monitoring – Software – Support to users - Plasma, Stellar, Solar, Plasma

CO2, O3 - Software - Training/Dissemination Atmosphere

TipTopBase- Training/Dissemination – GRID - Stellar, Solar, Plasma, Planetology,, Atmosphere

Vienna

Atomic

Line

Database

User request: email or web

Selecting valid requests

Configure VALD extraction pipeline

… Selection

tool Selection

tool

Dear Client, …

Library of physical conditions for gas/plasma

Current status

and near future

Over 150 line lists, over 62 million atomic lines provided by all major spectroscopy centers across the world

Mirror sites in Vienna, Uppsala, Moscow and Baltimore (soon in Potsdam)

Over 1200 users from more than 70 countries, in average 550 requests are processed per day

VALD3 (2009): molecular data (109 lines, equation-of-state for a large range of physical parameters, new referencing system)

How does VAMDC operate ?

• Building an e-science Network built on the existing Euro-VO and Grid infrastructures:

connection to Euro-VO, EuroPlanet IDIS , IVOA, other EU initiatives, e.g. solar, fusion (ITER/Euratom – we hope !!).

connection to projects outside the EU

Russia, South America (direct partners)‏ USA (external partners)‏ – Japan, China, Korea (partnerships to be/being

developed)‏

The network MUST be built in collaboration with many A&M specialists

* long term maintenance with high quality expertise

* cover the widest community using uniform approach

The network MUST meet the users requirements but also the producers requirements

End User Communities

Astrophysical, atmospheric, plasma, combustion media

Industrial Applications,

e.g. lighting, plasma etching -->Ex: PLASIMO

Radiation Damage

Range of Complexity of user requirements

End User: Comparison Models/Observations for Interstellar Medium

Courtesy of F. Le Petit (LUTH, Obs. Paris)

User meetings in 2010 -11

Radiation damage community

RADAM 2010

IBCT Nano October 2011

Simulation codes (MCNPX,

PARTRAC, PENELOPE,

GEANT-4

Energy degradation of electrons in H2O

Energy scale

(eV)

H2O , 200 Torr

5 mm

2 keV incident energy

(5 single tracks)

Different types of interactions

2 keV electrons in H2O

Pressure: 200 Torr

5 single tracks

Ionisation

Neutral

dissociation

Excitation

Auger

User meetings in 2010 -11

Plasma Processing

XX ESCAMPIG July 2010

CEPAS June 2010

ICPIG Sept 2011

EU Japan January 2012

Simulations of plasma

reactors = Etching

Plasimo and

Quantemol-D

The idea of a „virtual factory‟

Plasma modelling and database assessment

Plasma modelling and database assessment

LIGHTING INDUSTRY

• Lighting devices are one of the

traditional areas of low-temperature

plasma applications.

• Gas discharges used in lighting devices

(fluorescent lamps, barrier discharge

lamps, flat panel displays, etc) cover a

wide range of plasma parameters. High

intensity discharge lamps are low

temperature (0.5 eV or 5400 K), weakly

ionized plasmas

• Need to generate (380–780 nm) light so

as to be comparable to natural sunlight.

Europe is banning the traditional

tungsten light bulb in favour of

Data needs

• An understanding of the chemistry,

dynamics and radiative properties of

such plasmas, is necessary to optimize

such lighting devices

• The most important of which are the

lamp efficiency and lifetime

• But this

• relies on the knowledge of collisional

and spectroscopic characteristics of all

relevant plasma constituents

Data needs

• Major sources are principally fluorescent lamps

and metal halide discharge lamps

• Rare earth metals are commonly used in metal

halide lamps to provide a white light spectrum

similar to that of natural light.

• Three elements of interest are thullium,

holmium and dysprosium.

• These metals have very rich atomic spectra, with

many thousands of lines throughout the visible

region, but relatively little radiation in the

ultraviolet and infrared regions. In many cases the

atomic data for these elements are missing.

Data needs

• Nor is atomic data alone sufficient…

• The primary reason that molecules are of

interest in HID lamps is that they transport

useful metals into the vapour phase.

• At lamp operating temperatures (900-1300 C)

the vapour pressure of pure metals of interest

is generally too low (<10-11 torr) to be of

practical significance.

• Metal salts have much higher vapor pressures

and can function as useful mechanism for

transporting metals into the arc [2]. Iodide salts

are used for this purpose.

• The transport of metal atoms via molecular

parent molecules is an advantageous method

for enhancing the metal content of the plasma,

and is the reason why the certain HID lamps

are called metal-halide lamps.

Data needs

• Example

• DyI3, At lamp operating temperature (1200K),

dysprosium triiodide has a vapor pressure more

than ten orders of magnitude higher than the

pure metal.

• Metal iodides such as InI, TlI are present

• Metal iodides are very susceptible to moisture

and react quickly if any residual water remains

in the lamp after manufacturing

• 2MI3 + 3H20 → M203 +6HI

• HI breaks down releasing Iodine

• Hg + 2I → HgI2 or InI + 2I → InI3

These are not „normal‟ molecules

• InI, TlI HI

• HgI2

• DyI3, InI3

• Spectroscopic data base

incomplete

• and electron collisions….

• often cant measure in laboratory !

Where are we now ?

VAMDC: a working

infrastructure

App App App

CEA [UWS]

Workflow

Registry VOSpace

Community

Astro Runtime [AR]

Data

DSA

Data Data

User Interface

Applications environment

Common data interfaces

VAMDC UI: based on VOExplorer

VO compliant registry

Taverna workflow

VO middleware

VO Desktop Tools scripting and workflow interface

VAMDC applications

VAMDC data resources

DSA: Data Set Access; UWS Uniform Worker Service

[SA1]

[SA1]

[SA1]

[SA1]

[SA1]

[SA1/2]

[SA2] [SA2]

[SA1]

Application

service

App. library

Application

service

App. library

Application

service

App. library

VOSpace Storage managemen

t

Web service integrated with management

Web service

iRODS

Web service

RDBMS

Euro-VO SDSC, CDS, INAF

EuroVO

VOSpace standard defines this interface

VOSpace implementor chooses these

Therefore, multiple, compatible implementations are encouraged. E.g.: EuroVO infrastructure connects

to VO compute and data grid Data grid can connect to Grid storage (e.g. iRODS)‏ EuroVO user interface allows submission of jobs to Grid (e.g. EGEE)

Workflows

Flexible infrastructure to connect to VAMDC resources

SA / JRA dependencies

JRA1: Standards 12–24–36-42 T1: DM & XML T2: Dictionnaries T3: Query T4: Registries

SA1: Deployment T1: Access to data (15 to 42) T2: Access to codes (15 to 42) T3: Implement Registries (18) T4: Augmenting VODesktop (33) T5: Desktop Software (21 + n6) T6: Expansion Infrastructure (39)

JRA2 : Publishing Tools

15, 27, 39

JRA3: Mining Tools T1: Registries Queries (24) T2: Manipulation of Data (24-36) T3: Advanced Data Mining (36-41)

SA2: Support (12, 24, 36,42) T1: Monitoring T2: Grid Operations T3: Support to users T4: Preservation T5: QA

New Databases and XML Schema:

Extension of current schemas for example with inclusion of solid, surface spectroscopy for interstellar medium and planetology.

Inclusion of larger molecules such as PAHs

description of atomic and molecular line shapes arising from different sources

Emol - electron scattering (cross section database)_

Data Models and XML Schema:

Dictionnaries:

In order to uniquely identify resources we have defined

and built dictionaries both general and specific to

applications

Access Protocols and Query/Retrieval Language:

We are defining protocols retrieving different types of resources: numerical data, libraries, documentation, references. In a second step we will use a general query language (Xquery) allowing to access and retrieve any atomic and molecular data.

Registries:

Registries provide a mechanism with which applications can discover and select resources--e.g. data and services--that are relevant for a particular scientific problem. We wish to implement ways of finding resources at various levels of granularity

Design of Publishing and Mining Tools

The following software are aimed at enhancing scientific research through

allowing easy and secure publication and mining of A&M resources within the

VAMDC infrastructure:

Task 1: Create/adapt tools to go from an DM/XML schema to a full database

deployment with generation of automatic administrative interface.

Task 2: Create/adapt tools to build registries from the content of databases

Task 3: Create/adapt interfaces to easily update dictionaries

Task 4: Develop software libraries using various languages allowing to easily generate

output of already existing resources in standardized format

Task5: Tools for Manipulation of Data Our queries will return data organised according

to schemas defined in JRA1. Those schemas will be quite complex because they will

reproduce all the scientific concept attached to the data. Therefore the handling of the

XML files will be complex and will require specific tools. For now we identify too main

generic tools: one performing cross-matching of data and one performing cross-

federation of data.

Where are we now ?

VAMDC level-2 release

Open to beta testers

Evaluation period – end July 2012

41

Parts of the release

Registry

(one only)

Data-access

web-services

(many)

UIs

(various)

42

Not in this release

• Visualization

• Apps to consume the data

• Data-mining

• Workflows

• Grid applications

43

Data services: protocols

• TAP (Table Access

Protocol:

• IVOA standard

• Native data-

model of

archive

• Flexible

• Queries

specific to

archive

• Astronomy

formats

• TAP to XSAMS:

• VAMDC standard

• VAMDC standard

data-model

• Less flexible

• Queries work on all

archives

• VAMDC formats

44

Data-services: Trials

VALD Later Working

BASECOL Working Working

CHIANTI Working Working

XstarDB Working Working ?

CDMS Working Workiong

UDfA Later Later

Now look on line

For latest news see

www.vamdc.eu

and for published review see

JQSRT 111 2151-59

There will be training schools in 2012

and VAMDC meeting Vienna, February, 21-24 2012

(23-24 open to users wider community)

Legal Entity and Sustainability

• To Establish VAMDC as leading data source in AMO science

• To use model of nonoforum to form a European Economic Interest Grouping (EEIG)

• European Nanoforum http://www.nanoforum.org/

Q6

• A consortia of providers nad users

• Membership (individual and institutional)

• Supported by subscription sponsorship and advertising

• Devised with aid of

(Changing) The culture

This meeting (and others) has shown

1. The need for access to A &M data remains

2. The need for data compilation

3. The need for data evaluation

but ……

(Changing) The culture

• Funding is being reduced in many countries

• Many key database coordinators are

retiring/retired

• Need to engage „next generation‟ but not „sexy‟

So what is the future ?

(Changing) The culture

• Who will coordinate A&M data (bases) ?

• Who will evaluate the data ?

• Who will establish the „rules‟?

• How to set the culture ?

(Changing) The culture

Leadership needs

Continuity – (funding)

Reputation – (academic and professionalism)

Engagement – (ambassadorial role)

The options

IAEA – continuity/reputation

VAMDC – new portal/academic/engagement/ EU

funding

The best option ?

IAEA/VAMDC partnership

To work on systems (portals/languagr/registries)

but also

Data evaluation/recommendations

(Not current VAMDC role)

Today/tomorrow‟s discussion

• How to develop VAMDC/IAEA link

• Safeguarding the legacy

• Engaging (and leading) the A&M community

• The next generation

• Adopting new methodology

• Changing/establishing the „share‟ data culture

Today/tomorrow‟s discussion

• Thank you for your attention !!!!!

• (and invitation)

Technical slides

Rixon: VAMDC level-1 release: SAB meeting, September 2010 5

7

Virtual-data URIs

http://some.server/some/data?QUERY=select

...

Address of archive User-defined

sub-set

Rixon: VAMDC level-1 release: SAB meeting, September 2010 5

8

Registry

Maintenance/browse UI at:

http://registry.vamdc.eu/vamdc_registry/

Rixon: VAMDC level-1 release: SAB meeting, September 2010 5

9

UI: web-portal

http://131.111.70.87:8080/registrybrowser/registryViewer.seam

Rixon: VAMDC level-1 release: SAB meeting, September 2010 6

0

UI: VODesktop

Available from http://www.astrogrid.org/

Rixon: VAMDC level-1 release: SAB meeting, September 2010 6

1

Demonstration

portal

http://casx019-

zone1.ast.cam.ac.uk/vamdc-demo-portal/

Not the official, VAMDC portal

Just a temporary fixture