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%			    Paper ID Code
%-----------------------------------------------------------------------
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\title{Access to Atomic and Molecular Data/Databases in the VO}
%\titlemark{ }

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%		          Authors of Paper
%-----------------------------------------------------------------------
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\author{M.L. Dubernet}
\affil{LERMA,
       Observatoire de Paris
       5, Place Jules Janssen
       92195 Meudon Cedex
       France
 }
\author{B. Debray, A. Grosjean}
\affil{Observatoire de Besan\c{c}on,
       41 bis, avenue de l'Observatoire,
       BP 1615, 
       25010 Besan\c{c}on Cedex
       France }

\author{M. Bruston, F. Combes, M. Cornille, D. Egret, C. St\'ehl\'e,
  L. Tchang-Brillet, C. Zeippen}

\affil{LERMA,
         Observatoire de Paris
	        5, Place Jules Janssen
		       92195 Meudon Cedex
		              France
			       }

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%			 Contact Information
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\contact{Marie-Lise Dubernet}
\email{marie-lise.dubernet@obspm.fr}

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\paindex{Dubernet, M. L.}
\aindex{Debray, B.}     % Remove this line if there is only one author
\aindex{Grosjean, A.}
\aindex{Bruston, M.} 
\aindex{Combes, F.}
\aindex{Cornille, M.}
\aindex{Egret, D.}
\aindex{Stehle@St\'ehl\'e, C.}
\aindex{Tchang-Brillet, L.}
\aindex{Zeippen, C.}
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\authormark{Dubernet et al.}	%% Mod. 22.04.04 FO

%-----------------------------------------------------------------------
%			Subject Index keywords
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% Enter a comma separated list of up to 6 keywords describing your
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% "radio" as the minor keyword.  The colon is used to introduce another
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\keywords{databases: atomic, databases: molecular, Virtual Observatory, interoperability, metadata, UCD, Virtual Observatory: table}

%-----------------------------------------------------------------------
%			       Abstract
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Numerical and bibliographical Databases in Atomic and Mol\-ecu\-lar
Physics are essential for both the modelling of various astrophysical
media and the interpretation of astrophysical spectra provided by
ground or space-based telescopes. We report here on our current project
concerning the access to Atomic and Mol\-ecu\-lar Physics Databases within the
Virtual Observatories, addressing the organisation/access
of data for specific astrophysical applications and the use of standards
for interoperability.
As an example we present the current
status of a numerical and bibliographical database concerning collisional
ro-vibrational excitation rate coefficients of molecules
(\texttt{\htmladdnormallink{http://basecol.obs-besancon.fr}})
\end{abstract}

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\section{Presentation}
It is important to make
atomic and molecular data widely
available in interrelating databases with VO projects; this would allow:
\begin{itemize}
\item uniqueness of data used in astrophysical models
\item automatic access to these data from web
applications developed for spectrum analysis or modelling
\end{itemize}

\noindent
Different steps have been identified in order to organise access to atomic
and molecular data for astrophysical needs:
\begin{enumerate}
\item identify specific needs for specific applications;
\item ``validate'' the relevant atomic and molecular data (precision,
 origin of the data: chain of errors);
 \item get the data into a suitable scientific and technical format;
 \item semantic definition of the data.
 \end{enumerate}

\smallskip\noindent
Point 1 was started with the organisation of a 
workshop \\
(\mbox{\texttt{\htmladdnormallink{http://wwwusr.obspm.fr/\~\null vo-phys/PAGE-VO/ATELIER/titre.html}}}),
where physicists and astrophysicists from various areas (solar physics, stars,
planets, interstellar medium) met.
The following conclusions can be drawn:
\begin{itemize}
\item data used in different models come from heterogeneous sources; 
they are either extracted
from different databases (HITRAN, GEISA, VALD, CHIANTI, NIST, TOPbase, ...)
or calculated by the user.
\item The data
are not always reliable and the chain of errors is not known.
\end{itemize}
It is clear that a dedicated organisation of atomic and mol\-ecu\-lar
data would be of the utmost interest. We set up a discussion
forum on the subject at \\
(\mbox{\texttt{\htmladdnormallink{https://maillist.obs-besancon.fr/wws/info/vo-physique}}}).

\noindent
A follow up of the project can be found 
on \\
(\mbox{\texttt{\htmladdnormallink{http://wwwusr.obspm.fr/\~vo-phys/PAGE-VO/main.html}}}).

\section{A case study: the scientific preparation of HIFI (HSO) and ALMA}
In view of the scientific preparation of the HIFI instrument of the 
Herschel Space Observatory (HSO) 
(\mbox{\texttt{\htmladdnormallink{http://www.sron.nl/divisions/lea/hifi/}}}) 
and of 
ALMA (\mbox{\texttt{\htmladdnormallink{http://www.alma.nrao.edu/}}}), particular needs 
have been pointed out for:
\begin{itemize}
 \item data on  collisional ro-vibrational excitation of molecules 
 \item data on millimeter and submillimeter spectral data.
\end{itemize}
    
    \noindent
 These questions are addressed respectively by the \\
 \textit{Basemol}~(\mbox{\texttt{\htmladdnormallink{http://www.lra.ens.fr/\~\null pcmi/herschel-alma.html}}}) 
    and (\textit{Astrospec}) working groups.
    
\subsection{The BASECOL database and related projects}
In this framework, different groups have been set up to carry out 
calculations on collisional ro-vibrational excitation of molecules and to 
build a related bibliographic and numerical database.\\
This database, called 
{\bf BASECOL}~(\mbox{\texttt{\htmladdnormallink{http://basecol.obs-besancon.fr}}})  is
devoted to collisional ro-vibrational excitation of molecules by colliders
such as atom, ion, molecule or electron. We have constituted a national working
group of molecular physicists involved in the calculations of ro-vibrational
cross-sections, in order to ensure the continuity and the quality of the
database. We are currently enlarging the collaboration to the international
molecular physicists community.

\subsection{Current Status and future plans}
We are primarily focusing on collisional systems of interest for various
astrophysical media. The database is composed of several parts:
\begin{itemize}
\item a bibliographic database (papers are read and associated to
very precise keywords),
\item calculated collisional rates or cross-sections,
\item information on the molecular data used
in the cross section calculations, various informations on
ro-vibrational excitation of molecules.
\end{itemize}

\noindent
For systems of astrophysical interest, we will:
\begin{itemize}
\item  provide full information on the chain of errors of the data and give some recommendations
\item continue to update the content of the bibliographic database, as well as introducing new choices
such as references on excitation of molecules colliding on a surface
\item  put on line all the calculated rate coefficients
found in the literature and provide fits of these rate coefficients.
\end{itemize}
Access is currently available via a classical WEB interface with an
interactive query page for the bibliographic database. An interactive access
to the collisional rates and cross-sections is underway.\\

\noindent
We are also addressing the issue of compatibility of the output of the
database within the framework of the Virtual Observatories, in relation
both with WEB tools  for spectral analysis and with
other databases such as the UMIST Database for
Astrophysics~(\mbox{\texttt{\htmladdnormallink{http://www.rate99.co.uk/}}})
and 
the Cologne Database for 
Molecular Spectroscopy~ 
(\mbox{\texttt{\htmladdnormallink{http://www.ph1.uni-koeln.de/vorhersagen/}}}).\\
We have created a discussion forum at \\
(\mbox{\texttt{\htmladdnormallink{https://maillist.obs-besancon.fr/wws/info/web-collision}}}).\\
The BASECOL database will be used both in the modelling of astrophysical
objects (such as the model of Photo-Dissociation Regions (PDR) 
currently available
at (\mbox{\texttt{\htmladdnormallink{http://aristote.obspm.fr/MIS/}}})) and in 
the interpretation 
of observed spectra (CASSIS) for HSO:
analysis of observations for the search of new species and the
determination of physical conditions.

\subsection{Use of standards for interoperability}

{\bf Definition of data: UCDs}

\noindent
We are currently addressing the semantic definition
of the Atomic and Molecular Data, in collaboration with
CDS, that is, by  defining UCDs \\
(\mbox{\texttt{\htmladdnormallink{http://cdsweb.u-strasbg.fr/doc/UCD.htx}}})
related to atomic and molecular data.
Both the BASECOL database (\mbox{\texttt{\htmladdnormallink{http://basecol.obs-besancon.fr}}})
and the MOLAT database (\mbox{\texttt{\htmladdnormallink{http://molat.obspm.fr}}}) of the
Paris Observatory are going to be used to test the UCDs.

\smallskip\noindent
The work in progress is the following:
\begin{itemize}
\item go through the existing UCDs and simplify the structure
 (remove useless UCDs)
 \item Work out new UCDs, in particular for molecular physics
 \item As an example: atomic and molecular processes could
 appear in different levels: ``AT" and ``MOL", instead of one level
 ``AT", as it is at present.
\end{itemize}

\medskip\noindent
{\bf Representing Physics data in VOTable}

\noindent
VOTable (\mbox{\texttt{\htmladdnormallink{http://cdsweb.u-strasbg.fr/doc/VOTable/}}}) is an XML standard which was 
especially designed to 
transfer astronomical data in tabular
form. In molecular physics, the data that are often data cubes 
(or even ``hypercubes''): for instance the effective collisional 
rate coefficients as a function of initial and final quantum 
numbers and temperatures.
 To be able to represent these data in VOTable, we need 
 some kind of ``projection'' mechanism to place data cube ``slices'' 
 into VOTable'\texttt{<TABLE>}s. Two solutions can be considered:

 \begin{itemize}
 \item put slices contiguously in one \texttt{<TABLE>} using repeated 
 \texttt{<FIELD>}s; this solution has been used for some molecular data 
 available in the CDS Vizier 
 catalogue service [see table 4 of 
 catalogue VI/51 about collisional excitation rate of 
 H$_2$CO from (Green 1994)];
 \item put one slice in one \texttt{<TABLE>}; then all \texttt{<TABLE>}s 
 must have the same \texttt{<FIELD>}s.
 \end{itemize}
 In both cases, we need a further analyser next to the VOTable parser 
 in order to join data of the same type belonging to either different 
 \texttt{<FIELD>}s or to a given \texttt{<FIELD>}s in successive 
 \texttt{<TABLE>}s.

 \noindent
 To gather people interested in these matters and share experiences 
 and questions, a Birds of a Feather
 session has been organised (Dubernet 2004).

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%			      References
%-----------------------------------------------------------------------
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%           \reference King, I.\ R.\  1966, \aj, 71, 276
%           \reference King, I.\ R.\  1975, in Dynamics of Stellar 
%                Systems, ed.\ A.\ Hayli (Dordrecht: Reidel), 99
%           \reference Tody, D.\  1998, \adassvii, 146
%           \reference Zacharias, N.\ \& Zacharias, M.\ 2003,
%                \adassxii, \paperref{P7.6}
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\section*{Contacts}
\begin{list}{}{\leftmargin=0pt\labelwidth=0em\itemsep=0ex\labelsep=0em}
\item  %\reference 
   Astrospec (contact: adam.walters@cesr.fr)
\item  %\reference 
   CASSIS (contact: adam.walters@cesr.fr)
\end{list}

\begin{references}
\reference Dubernet, M.L.\ and Debray, B.\ , \ 2004, \adassxiii,
   \paperref{B2-2}
\reference Green, S., \ 1994, VizieR Online Data Catalog, 6051:0+ 



\end{references}

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