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Atomic Database for Web Applications

#1785


Online Database on Spectral Properties of Atoms and Ions on the World Wide Web

Tech Area / Field

  • INF-DAT/Data Storage and Peripherals/Information and Communications
  • INF-SOF/Software/Information and Communications

Status
8 Project completed

Registration date
10.02.2000

Completion date
31.05.2004

Senior Project Manager
Lapidus O V

Leading Institute
VNIITF, Russia, Chelyabinsk reg., Snezhinsk

Supporting institutes

  • GNC VNII of Physical-Technical and Radiotechnical Measuremants, Russia, Moscow reg., Mendeleevo

Collaborators

  • University of Bergen, Norway, Bergen

Project summary

The objective of the project proposed is to create an online atomic-data information resource on the World-Wide Web (WWW, W3), which can serve as an expert system for basic and applied research, promising technological developments, and various educational programs. The efforts to meet this goal will focus on an essential update of a factual atomic databank SPECTR, created in SRC VNIIFTRI in 1988-95, development of a new Web-oriented database version SPECTR-W3 and its further integration into the family of specialized atomic databases on the Internet.

Presently, the advances in the field of top technologies essentially depend on the availability of reliable and consistent data on the fundamental spectral properties of atoms and ions. The reason is that these properties are responsible for the interactions of matter with electromagnetic radiation and particle beams. Accordingly, the relevant data form the basis for the development and upgrading of tabletop sources of X-ray radiation, high-precision diagnostic tools for the Inertial Confinement Fusion (ICF) studies, astrophysics and semiconductor micromachining, microlithography, diffractometry, studies of ultra-fast chemical reactions, and many other technological and scientific applications. However, this kind of data, resulting from costly calculations and experiments, are dissipated over a great number of original papers and are often published in an incomplete form. Therefore, the need for systematization and adequate interpretation of spectral properties of atoms and ions along with the availability to effectively employ large-scale datasets for the applied research unambiguously assume the development of appropriate atomic databases (ADBs).

At the same time, a tremendous progress in the novel information technologies achieved in the last few years on the basis of the World-Wide Web (WWW) has shown a very good potential for a worldwide exchange of scientific and technological information, including the atomic data.

Currently, there is a family of Websites on the Internet containing various data on spectral properties and atomic processes for atoms and ions, collected mostly in the interests of ICF and astrophysical research.

However, this situation hardly meets the to-date demands for the systematized results of the multicharged-ion spectroscopy research. Currently, these demands stem from the problems of laboratory plasma diagnostics, development of X-ray range frequency standards, and active development of laboratory and industrial micro-sources of high-brightness X-ray radiation based on gas-puff-, cluster- and solid-target plasmas driven by tabletop laser pulses.

The factual atomic database SPECTR (SPECTR ADB) was originally developed at Multicharged Ions Spectra Data Center (MISDC) of VNIIFTRI in 1988-95 and served as a certified Database of Russian State Service of Standard Reference Data. The SPECTR ADB has been successfully used in a number of world laboratories and universities, including RFNC-VNIITF. This database accumulates a considerable amount of factual information on the spectral properties of multicharged ions, low-ionized and neutral atoms (about 500,000 records), obtained at MISDC and other leading research centers, which have been pursuing the studies in the fields of atomic physics, plasma spectroscopy and astrophysics during several decades. Thus, nowadays the SPECTR ADB is still the largest factual database in the world, containing the information on the spectral properties of multicharged ions.

The information accumulated in the SPECTR ADB includes the experimental and theoretical data on ionization potentials, energy levels, wavelengths, radiation and autoionization transition probabilities, as well as the parameters of analytical approximations of electron collisional cross-sections and transition rates in atoms and ions. The information is supplied with the references to the original sources and comments, elucidating the details of experimental measurements or calculations. In particular, the SPECTR ADB contains practically all the experimental data published up to 1994 for the x-ray spectral range. Publications also served as a source to obtain the theoretical data. It should be noted that a significant portion of theoretical data was calculated specially for the SPECTR ADB by the highly qualified experts of a number of universities and institutes of Russia and the Former Soviet Union. The data were calculated using various theoretical methods and were published in detail mostly in the paper collections, preprints and reports of the relevant institutions. Therefore, the SPECTR ADB is the only resource for the world scientific community presenting a full-scale access to these data.

Significant growth of computational capabilities during the recent decade has enabled a development of effective algorithms based on the Dirac-Fock method in multiconfigurational approximation (MCDF-method) to calculate spectral properties of atoms and ions. These algorithms were implemented in GRASP, GRASP2, and GRASP-92 codes. The RFNC-VNIITF project participants adapted these codes for IBM-compatible PCs, made a number of updates, and supplied them with a special-purpose program to postprocess the calculated data. To calculate the rates of atomic processes involving atoms and ions and get the relevant approximation functions, the ATOM code (L.A. Vainshtein, V.P. Shevelko P.N. Lebedev Institute (FIAN)) and CATS (R.D. Cowan, Los-Alamos National Laboratory (LANL) USA, and A.E. Kramida, ISAN) codes are used at RFNC-VNIITF. After the institute got a high-performance channel to access Internet in 1995, a wide experience in creating specialized Websites covering many directions of the research and spin-off activities of the RFNC-VNIITF has been gained by its specialists. This has resulted in the number of developments to create Web-versions of databases using the up-to-date commercial DBMS such as ORACLE.

The proposed project is expected to have the following results:


– the atomic databank SPECTR will be essentially updated assuming the inclusion of new experimental and theoretical information on the multicharged-ion spectra obtained during the recent five years, revision of the existing data, systematization of the referenced source data, and providing more explanations on the data accuracy, where necessary and possible.

– a new version of the SPECTR ADB and its Web-implementation, SPECTR-W3, will be created based on DBMS ORACLE°8i;

– a software shell with the up-to-date Web-interface will be developed to work with the SPECTR-W3 ADB. The shell will include the subsystems of information retrieval, input, update, and output in/from the ADB and present the users a handful of capabilities;

– to formulate the queries with various modes of the search prescriptions and automatically calculate functions in the documents (for example, when displaying collisional cross-sections and transition rates using the relevant formulas);

– to present the information in tabular, graphic, and alphanumeric form using the formats of the text and hypertext (HTML) documents;

– a Web-page of the SPECTR-W3 ADB will be incorporated in the family of the specialized Internet ADBs;

– a CD variant of the SPECTR-W3 ADB will be prepared for the further distribution among the interested users, institutions, and university libraries in accordance with the ISTC proprietary regulations.

Thus, the on-line expert system on the spectral properties of atoms and ions will be created for the applied and basic research, promising technological developments and various educational programs. As the SPECTR-W3 ADB will simultaneously be the world largest factual database on the spectral properties of multicharged ions, incorporation of the SPECTR-W3 ADB Web-page in the family of the specialized Internet ADBs will be a necessary step towards the creation of general-purpose global information resource on atomic data.

A traditional methodology of processing theoretical and experimental data will be used during the Project implementation to create consistent datasets. The methodology includes comparison analysis of experimental and theoretical data and subsequent improvement of these data by setting up more accurate calculations or using semi-empirical corrections, where necessary and possible. An appropriate revision of the previously accumulated data is planned to inspect for information completeness, consistency, and current state-of-the-art. For this purpose, Project participants will also be using the codes to calculate atomic structures (GRASP2, GRASP-92) and atomic processes (ATOM).

The SPECTR-W3 ADB Website will be created with the employment of the advanced Internet technologies and database development techniques by using the up-to-date software of the world leading software manufacturers. The Website FrontPage will also include a feedback channel for the user comments and proposals as well as the hyperlinks to the Websites of the other ADBs and research centers, running the investigations in atomic physics, plasma spectroscopy, astrophysics, and in adjacent areas. The SPECTR-W3 ADB Website is supposed to be located on the round-the-clock accessible dedicated Web-server at the RFNC-VNIITF Center for International Scientific and Technological Cooperation established for promoting the ISTC activities at RFNC-VNIITF.

Implementation of this Project will meet one of the basic goals pursued by the ISTC: the experts previously engaged in the activities related to the nuclear weapons R&D and military research on powerful laser facilities would be online integrated into the international scientific community. The efforts of weapon specialists will be redirected to the peaceful scientific activities to develop the online WWW database on spectral properties of atoms and ions.

These activities will be pursued within the scope of the efforts of international scientific cooperation aimed at the creation of the distributed international WWW expert system in the fields of atomic and molecular spectroscopy. This expert system would be crucial for the fundamental research and practical applications in material science, high technologies, chemistry and physics of surfaces, biology, and medicine. The scientific contacts with foreign collaborators will be conducted in the form of continuous communications through the Internet (E-Mail and Web-pages), joint participation in workshops, seminars and conferences, information exchange, participation in the joint research and development workshops, and promotive cooperation on the proposed effort. The contacts assume direct information exchange, participation in the joint activities on the verification of the obtained experimental and calculated data for ADB SPECTR-W3 and its pilot operation.


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