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Spectr-W Online Database On Atomic
Properties Of Atoms And Ions
Cite as: AIP Conference Proceedings 636, 253 (2002); https://doi.org/10.1063/1.1516342
Published Online: 14 October 2002
A. Ya. Faenov, A. I. Magunov, T. A. Pikuz, I. Yu. Skobelev, P. A. Loboda, N. N. Bakshayev, S. V. Gagarin, V.
V. Komosko, K. S. Kuznetsov, S. A. Markelenkov, S. A. Petunin, and V. V. Popova
AIP Conference Proceedings 636, 253 (2002); https://doi.org/10.1063/1.1516342
© 2002 American Institute of Physics.
636, 253
Spectr-W3 Online Database On Atomic
Properties Of Atoms And Ions
A.Ya. Faenov1, A.I. Magunov1, T.A. Pikuz1,1.Yu. Skobelev1,
P.A. Loboda2, N.N. Bakshayev2, S.V. Gagarin2, V.V. Komosko2,
K.S. Kuznetsov2, S.A. Markelenkov2, S.A. Petunin2, V.V. Popova2
1
Multicharged Ions Spectra Data Center ofVNIIFTRI, Mendeleevo, Moscow region, 141570,
Russia
2
Russian Federal Nuclear Center VNIITF, P.O.B. 245, Snezhinsk, 456770, Russia
Abstract. Recent progress in the novel information technologies based on the World-Wide Web
(WWW) gives a new possibility for a worldwide exchange of atomic spectral and collisional data.
This facilitates joint efforts of the international scientific community in basic and applied research,
promising technological developments, and university education programs. Special-purpose atomic
databases (ADBs) are needed for an effective employment of large-scale datasets. The ADB
SPECTR developed at MISDC of VNIIFTRI has been used during the last decade in several
laboratories in the world, including RFNC-VNIITF. The DB SPECTR accumulates a considerable
amount of atomic data (about 500,000 records). These data were extracted from publications on
experimental and theoretical studies hi atomic physics, astrophysics, and plasma spectroscopy
during the last few decades. The information for atoms and ions comprises the ionization potentials,
the energy levels, the wavelengths and transition probabilities, and, to a lesser extent, — also the
autoionization rates, and the electron-ion collision cross-sections and rates. The data are supplied
with source references and comments elucidating the details of computations or measurements. Our
goal is to create an interactive WWW information resource based on the extended and updated Weboriented database version SPECTR-W3 and its further integration into the family of specialized
atomic databases on the Internet. The version will incorporate novel experimental and theoretical
data. An appropriate revision of the previously accumulated data will be performed from the
viewpoint of their consistency to the current state-of-the-art. We are particularly interested in
cooperation for storing the atomic collision data. Presently, a software shell with the up-to-date
Web-interface is being developed to work with the SPECTR-W3 database. The shell would include
the subsystems of information retrieval, input, update, and output in/from the database and present
the users a handful of capabilities to formulate the queries with various modes of the search
prescriptions, to present the information in tabular, graphic, and alphanumeric form using the
formats of the text and HTML documents. The SPECTR-W3 Website is being arranged now and is
supposed to be freely accessible round-the-clock on a dedicated Web server at RFNC VNIITF. The
Website is being 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 SPECTR-W3 ADB FrontPage would 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 in Europe, the USA, the Middle and Far East, running the investigations in atomic
physics, plasma spectroscopy, astrophysics, and in adjacent areas. The effort is being supported by
the International Science and Technology Center under the project #1785-01.
CP636, Atomic and Molecular Data and Their Applications: 3rd Int'l. Conf, edited by D. R. Schultz et al.
© 2002 American Institute of Physics 0-7354-009l-l/02/$ 19.00
253
INTRODUCTION AND OVERVIEW
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 upgrading high-precision diagnostic tools for the Inertial
Confinement Fusion (ICF) studies, astrophysics as well as for the development of
tabletop x-ray radiation sources for 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 needs 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).
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. The most attractive features are friendly and understandable
user interface, and powerful HTML language for creating and displaying hypertext
documents able to support not only different alphanumeric formats but also graphics,
including figures, formulas, tables, etc. Besides, WWW software is based on the
standard operating systems of personal computers (PCs) and workstations and hence
can readily be mastered by users.
A serious long-term effort made in 1988-95 at Multicharged-Ion Spectra Data
Center (MISDC) of VNIIFTRI resulted in the development of a factual atomic
databank SPECTR, which later served as a certified Databank of Russian State Service
of Standard Reference Data. Previously, the relevant atomic database (SPECTR
ADB), implemented using the FoxPro DBMS for IBM-compatible PCs, was available
to users locally at MISDC of VNIIFTRI and was also distributed by the authors on
magnetic tapes and diskettes upon the agreement with the interested organizations.
The SPECTR ADB has been successfully used in a number of laboratories and
universities worldwide, 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 the leading
research centers and university laboratories, which have been pursuing the studies in
atomic physics, plasma spectroscopy and astrophysics during several decades.
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, and parameters used in analytical expressions to
approximate collisional cross-sections and electron transition rates in atoms and ions.
The information is supplied with the references to the original sources and comments,
254
elucidating the details of experimental measurements or calculations. SPECTR ADB
accumulated practically all the experimental data for the x-ray spectral range
published up to 1994. 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 Institute of
Theoretical Physics and Astronomy of Lithuanian Academy of Sciences, the Institute
for Spectroscopy of Russian Academy of Sciences, Voronezh State University,
MISDC of SRC VNIIFTRI, Uzhgorod State University (Ukraine), and RFNCVNIITF. The data were calculated using various theoretical methods and were
published in detail mostly in 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.
After the RFNC-VNIITF 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 a number of developments to create Web-versions of
databases using the up-to-date commercial DBMS under Windows NT of IBMcompatible PCs like ORACLE.
The goal of this work is to create an online WWW information resource on atomic
data based on the updated version of factual atomic database SPECTR. This resource
can be used as a reference system for basic and applied research, promising
technological developments, and university education programs. The main objectives
of the project consist in an essential update of the SPECTR databank, development of
a new Web-oriented database version SPECTR-W3, and its further integration into the
family of specialized atomic databases on the Internet.
ADB SPECTR-W3
The atomic databank SPECTR is being updated by the inclusion of new
experimental and theoretical information on the multicharged-ion spectra both
published in literature and obtained in the participating organizations during the recent
years, revision of the existing data, systematization of the referenced source data.
Specifically, analysis of data on the state and transition properties stored in the
SPECTR databank has shown that:
• contents of the SPECTR ADB adequately reflects the state of the art of
experimental and theoretical research pursued in X-ray spectroscopy by early
90-ies of the 20th century;
• a huge amount of spectral data accumulated in the recent decade is poorly
presented in the SPECTR ADB since during that time the SPECTR ADB was
not actually updated;
• the SPECTR ADB contains a considerable amount of records with incomplete
or erroneous data;
• designations of configurations and energy terms accepted in the SPECTR ADB
with only capital letters, digits and brackets, that complied with the capabilities
of the computer data processing of the past, do not meet the up-to-date practice
255
of handling spectroscopy data, thus, leading to complications or confusions in
classifying these data.
The systematic analysis of the structures of data tables in the SPECTR ADB done
with the tools of ORACLE 8 DBMS has shown that
• the reference tables on ions, atoms, and data acquisition methods should be
added to the database structure;
• all the tables on spectroscopic data are to be supplemented with the fields for
HTML-representation of configuration names enabling to display them in the
form generally used in atomic spectroscopy;
• replacement of the symbolic identification of atoms and ions by a digital one,
based on atomic numbers and weights of elements in the Periodic table, is
desirable to eliminate a source of additional errors during data input;
• it is reasonable to combine tables of the upper and lower energy levels of
radiative transitions into a single common one;
• it is reasonable to incorporate the tables of cross-sections and rates of
dielectronic recombination, electronic excitation and ionization into a single
integrated table, SPE_CR, in which the field id_process may take an
appropriate values DREC, EXC, and ION.
Verifying calculations were done for the complicated spectra of [Be], [B], [N], and
[Na]-ions with incomplete inner shells in order to properly classify terms when
correcting the snippy or ambiguous records in their names. This work was done with
the GRASP2 package implementing multi-configuration Dirac-Fock method. The
performed calculations were also used to develop a standardized term designation for
the new version of the SPECTR ADB. The data on the parameters used to
approximate cross-sections and rates of the elementary processes, given in the
SPECTR ADB were also analyzed. The tasks are formulated to present the data on
collision strength for ionization and excitation in the form needed for the SPECTR
ADB. These data have been recently obtained by the Project participants who pursued
the applied research in Julich (Germany). To make this presentation possible, a series
of additional calculations were done with the ATOM code.
During the first half-year of the Project implementation, techniques to read new
atomic data out of the appropriate electronic publications and recognize the data from
graphic images of the scanned publication hardcopies were also developed during the
first and second quarters. These techniques will be used in future to enter new
information in the SPECTR ADB. To appropriately prepare the information for
loading into the SPECTR ADB, a specialized interface was created using Microsoft
Access database management software (DBMS) to handle these techniques. The
scanned and recognized documents are dumped as tables in the rtf-format and then
imported to the Microsoft Access database thru the delimited text format. Using a
special visual control form, a table field containing transition representation in the text
format, is transformed into HTML format and kept in the other field of the table.
Normalized tables are stored and managed using the Microsoft ACCESS DBMS, and
the processed original electronic copies or scanned images are moved to a special
folder. The follow-on data transformation is to be powered by the Oracle DBMS. An
algorithm is developed and tested to convert the names of atomic states originally
written in different text-format representations (with digits, capital letters and various
256
brackets) into the standardized representation in HTML-format including capital and
small letters, subscripts, superscripts, and brackets.
Based on the analysis of the information in the SPECTR ADB, a new structure of
database to be powered by Oracle 8.1 was designed (see Figure 1 and Table 1) in the
environment of ERWin system and the kernel of the new ADB SPECTR version is
being developed.
SpeJON
Spe_SPECTR2
Id ION: NUMBER(3)
I
Name ION: VARCHAR2(2)1
-•
Spe_CR
Spe_ATOM
ZNUC:NUMBER(3)
Mjxocess: NUMBER(2)
RN: VARCHAR2(4)
kJ_Method: NUMBER(2)
Z: FLOAT
CONFJ:VARCHAR2(15)
MJ:VARCHAR2(1)
L_I:VARCHAR2(1)
J_l: VARCHAR2(4)
CONF_F: VARCHAR2(15)
M_F: VARCHAR2(1)
L_F:VARCHAR2(1)
J_F:VARCHAR2(4)
FNAME: VARCHAR2(9)
TYPED: VARCHAR2(3)
ACCUR: VARCHAR2(6)
AO: FLOAT
A1: FLOAT
A2: FLOAT
A3: FLOAT
A4: FLOAT
AS: FLOAT
A6: FLOAT
A7: FLOAT
A8: FLOAT
A9: FLOAT
A10: FLOAT
A11: FLOAT
A12: FLOAT
A13: FLOAT
kfjonj: NUMBER(3)
M_ion_f: NUMBER(3)
ZNUC: NUMBER(3)
fc
Name atom: VARCHAR2(2) fc<- ————
41
__ ——i
Spe_REF2
RN:VARCHAR2(4)
AUTHOR: VARCHAR2(80)
JOURNAL: VARCHAR2(80)
TITLE: VARCHAR2(255)
Spe.Method
,„. , ,..
I
I ___
|
1
I
|
.
ZNUC:NUMBER(3)
Id ION: NUMBER(3)
DWL: FLOAT
RWL: VARCHAR2(4)
TRANS:VARCHAR2(15)
CONF U:VARCHAR2(26)
M U:VARCHAR2(1)
L U:VARCHAR2(9)
J U:VARCHAR2(4)
M L:VARCHAR2(1)
L L:VARCHAR2(8)
J L: VARCHAR2(4)
PROB: FLOAT
MPROB" VARCHAR2(4)
RPROB:VARCHAR2(4)
F:FLOAT
MF: VARCHAR2(4)
RF: VARCHAR2(4)
W_mwl: NUMBER(2)
|
i
ld_Method: NUMBER(2)
1
i
Name_Method:VARCHAR2(4)&> — \
Spe_ENERGY
\
\
\
Spe Process
ld_process: NUMBER(2)
Name_proc: VARCHAR2(20)
',
i
i
I
i
|
ZNUC:NUMBER(3)
1 RN: VARCHAR2(4)
Method: NUMBER(2)
—i | IdId
ION: NUMBER(3)
—4 1 EN: FLOAT
DEN: FLOAT
w
—4*
CONF:VARCHAR2(21)
M:VARCHAR2(1)
L:VARCHAR2(9)
J: VARCHAR2(4)
FIGURE 1. The structure of ADB Spectr-W3.
In the renewed database
• records with snippy or erroneous data were corrected or deleted; and
• using HTML-format the energy level names were written in the standard
form including capital and small letters, subscripts, and superscripts.
To optimize the development of the Web-version of the SPECTR ADB, SPECTRW3, Web-server "Internet Information Server 5.0" was selected which runs under
Windows 2000 Professional operating system. After the database access system is
257
developed, it will be moved on the freely accessible Apache-powered Web-server,
running under Linux operating system.
TABLE 1. Field Description For ADB Spectr-W3.
Format
Name
Fields
TEXT(255)
CONF
SpeJENERGY
CONF HTML
TEXT(2000)
FLOAT
DEN
FLOAT
EN
J
TEXT(4)
TEXT(9)
L
TEXT(l)
M
idJON
INT(3)
INT(2)
id Method
RN
TEXT(4)
ZNUC
INT(3)
Spe_ATOM
name atom
TEXT(2)
ZNUC
INT(3)
SpeJON
Name ION
TEXT(2)
idJON
INT(3)
Spe_Method
Name_Method
TEXT(4)
INT(2)
id_Method
Spe Process
idjprocess
INT(2)
Name^proc
TEXT(20)
Spe_REF2
AUTHOR
TEXT(80)
JOURNAL
TEXT(80)
RN
TEXT(4)
TITLE
TEXT(255)
Spe_SPECTR2
CONF L
TEXT(255)
CONF L HTML TEXT(2000)
CONF U
TEXT(255)
CONF U HTML TEXT(2000)
DWL
FLOAT
F
FLOAT
id mwl
INT(2)
J L
TEXT(4)
J U
TEXT(4)
L L
TEXT(8)
L U
TEXT(9)
M L
TEXT(l)
M U
TEXT(l)
MPROB
TEXT(4)
id ION
INT(3)
PROB
FLOAT
RF
TEXT(4)
RPROB
TEXT(4)
RWL
TEXT(4)
TRANS
WL
ZNUC
TEXT(15)
FLOAT
INT(3)
258
Field Description
Level configuration in text format
Level configuration in HTML-format
Accuracy for the energy evaluation (I/cm)
Energy value(l/cm)
Total angular momentum of the atomic state
Total orbital momentum of the atomic state
State multiplicity, M= 2S+1
Ion identifier
Method identifier
Bibliography reference identifier
The element atomic number
The name of the element
The element atomic number
The name of the element
Ion identifier
The name of the method of data obtaining
Method identifier
Atomic process identifier
The name of the process
Author list
Publication name
Bibliography source identifier
Name of the paper
Lower level configuration (text format)
Lower level configuration (HTML format)
Upper level configuration (text format)
Upper level configuration (HTML format)
Accuracy of the wavelength evaluation
Oscillator strength
Wavelength evaluation method identifier
Lower level total angular momentum
Upper level total angular momentum
Lower level total orbital momentum
Upper level total orbital momentum
Lower level multiplicity
Upper level multiplicity
Radiative probability evaluation method
Ion identifier
Radiative probability value
Reference to the bibliography source for the
oscillator strength evaluation
Reference to the bibliography source for the
radiative probability evaluation
Reference to the bibliography source for the
wavelength evaluation
Optical transition specification
Value of the wavelength
The element atomic number
To organize access to the Windows-based database, three search pages have been
designed to-date using the well-proven Active Server Pages (ASP) technology:
• lonization potentials search page
• Energy levels search page
• Bibliography search page
The example of "Energy levels search page" is presented in Figure 2.
1
Energy
Input
Max records p6
Sort
ty
3 ^ fewest
FIGURE 2. Energy level search page.
User specifies the data of interest, presses the Search button, and receives the result
of inquiry in the form, presented in Figure 3. The result of inquiry may be sorted by
any field of record. The page of inquiry results consists of three frames. In first of
them displays the records of interest. In the second, the information on a data source is
displayed when the user clicks on an appropriate reference in Reference field. In the
third, navigation bookmarks are displayed. The frame size may be adjusted by the user
to conveniently analyze the retrieved data. In the shown example, the frame size with
navigation bookmarks is turned down to the minimal one.
Currently, the Spectral lines search page is under development.
In parallel with the development of the Web-site pages, the activities are being
carried out to put the pages on Apache Web-server. Using the Web-programming
technologies, an algorithm to temporarily dump previous information inquires sent by
user to the SPECTR-W3 ADB is selected, which would be compatible both with
259
Unix/Linux and Windows platforms. The algorithm uses portions of information
recorded automatically on the user's computer hard disk (the so called cookies). A
version of data display at the user's request in the form of HTML-marked Web-table
was implemented, maximum number of displayed records being specified by the user.
Other version of data display in the plain text format and in the form of a Web-table to
be emailed to the user is also being developed.
1y u
a
fis^P1l2 2 P 112
1$
fls^Ss^S^ 5JS1??
Mi
300
3
(1sftpfrw 2 P112
3,1
fls22sfSt^ 5.3^171
E^
5y y
s
cis^p^p^ 2 P is
3,8
f1^2i^Sta 5,3if?T
7u y
a
HS^^P^ a P 112 39015,7 3js
Semp
8U LI
3
f1S%|2P1£, 2 P 1/24039134
Simp
fl^^
Senrp
MQ
»t»w?i£ sec^f^e: y
Swip
J
HNI
FIGURE 3. Energy levels search result.
The follow-on activities to update the SPECTR ADB will involve:
• the input of experimental data on the wavelengths of x-ray spectral lines and
energy levels of multicharged ions (from the selected publications);
• the input of evaluated wavelengths and probabilities of radiative and
autoionization transitions in multicharged ions (from the selected
publications);
• the input of spectral data calculated by the Project foreign collaborators; and
• conduction of special-purpose experiments by the Project participants and
foreign collaborators to obtain new high-resolution data to be incorporated in
the SPECTR ADB, in particular, to obtain information on the structure of
260
Rydberg autoionization states of multicharged ions. It should be noted that
during past years the Project participants have investigated a lot of emission
spectra of multicharged ions in a high-temperature plasma (see Table 2), and
many precise spectral data have been obtained.
TABLE 2. Precise Wavelength Data Produced By Project Participants During Past Years.____
Atom
Isoelectronic
Transitions
Wavelength
Accuracy,
sequence______________________region, A
mA
resonance transitions
0
16.0-17.8
He1.5-3.0
Isnp- Is2 (n = 4-10)
2
12.5-15.2
F
He0.6
-1.6
Isnp- Is (n^ 4-9)
2
0.4-1.0
Mg
7.05-8.2
HeIsnp- Is (n = 4-9)
2
Al
0.3
- 0.4
He5.7-6.1
Isnp- Is (n = 6-12)
F
1-1.2
He13-17
2121' -Is2r
Ni
1.0
0-,F-,Ne10.5 -12.9
3-2
Ne7.8 - 9.3
0.5-2.5
5-2,,. .,15-2
1.0
Cu
O-, F-, Ne3-2
11.5-14.1
Ne4-2,.. .,7-2
7.5 - 8.7
0.5-1.5
3.0
Zn
B-, C-, O, F3-2,4-2
6.5-11.8
3.0
Ne5-2,.. .,9-2
Ge
Ne0.5 - 1.5
7-2,.. .,9-2
8.7-9.3
0.5
Ni17-19
Xe
4-3
Cs,Ba
Ne3-2
2.6 -2.7
0.3 - 0.7
9.1-9.4
0.9
Ba
Cu-, Zn-, Ga6-3,7-3
La
1.0
Cu-,...,As7.4-11.9
4-3,.. .,7-3
Ce
Fe-,...,As1.0
7.4-11.9
4-3,.. .,7-3
satellite lines
Si
He0.5 - 1.0
212F - Is21', 2131' - Is31'
6.16-6.27
Mg-S
Li-,...F0.5-1.0
5.5-9.5
Is2121' - ls22F
2
Mg
Li9.16-9.38
1.0
ls2131'-ls 3F, Is2121'31"BeIs22r31"
Si
Li0.4-1.5
5.69-5.83
Is2l31' ~ Is221', Is3l31'-ls231'
LiAr
3.26-3.94
0.2-0.4
Is2121'-ls22r, Is213rMg,Si
Li-
Cr, Mn, Fe, Co
Se
Ni, Cu, Zn, Kr
Na-
Y, Zr, Nb, Mo
Cu,Kr,Y
Y
Mo
NaNaNaMgMg-
Is22r, Is2141'-ls221'
Isnln'r-ls 2 nl (n=2,3, n'=3-6,
n=2,n'<16)
n-3-n=2
n=3-n=2
n=3~n=2
n=3-n=2
n=4-n=2
N=3 - n=2, n-4 - n=2
n=3 - n=2
7.4 - 8.2
5,1-5.7
12-17
7.3 - 8.7
6.3 -14.1
4.6 -5.9
4.1 -9.43
4.1 -5.9
4.6 -4,9
0.5-1.0
0.5 -0.7
1.0-3.0
1.0-2.0
1.0
2.0
0.4-1.5
1.5-2.0
2.0
The activities under the Project are pursued in close contact with the foreign
collaborators of the project (Dr. AX. Osterheld, Dr. J. Nilsen - Lawrence Livermore
National Laboratory, Dr. J. Abdallah, Jr. - Los Alamos National Laboratory, Prof.
W.L. Wiese - National Institute of Standards & Technology, Dr. D. R. Schuhz - Oak
Ridge National Laboratory) and other participants of international scientific
261
cooperation aimed at the creation and utilization of the global reference system on
atomic and molecular data on the Web.
ACKNOWLEDGMENTS
This work is being supported by the International Science and Technology Center
under the project #1785-01.
262
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