International XAFS Society Database Project
Status, Goals, and Operational Plan
10 January, 1995
Bruce Bunker / Physics Department / University of Notre Dame
Notre Dame, IN 46556 USA
219-631-7219 (voice); 219-631-5650 (fax)
bruce.a.bunker.1@nd.edu or bunker@xafs.phys.nd.edu (Internet)
Overall Role of Database
- Act as official organ of the International XAFS Society, disseminating
IXS information
- Facilitate exchange of general information to the XAFS community
Advisory Committee
- Prof. Bruce Bunker (Chair)
/ Notre Dame, IN, USA (bruce.a.bunker.1@nd.edu)
- Dr. Tim Elam / Naval Research Laboratory, Washington, D.C., USA
(elam@cmrsd.nrl.navy.mil)
- Dr. Lars Furenlid / NSLS, Brookhaven, NY, USA
(furenlid@bnl1s7.nsls.bnl.gov)
- Prof. Nobuhiro Kosugi / Institute for Molecular Science, Myodaiji,
Japan (kosugi@ims.ac.jp)
- Dr. Derrick Mancini / Uppsala University, Uppsala, Sweden
(mancini@trym.Fysik.uu.se)
- Prof. Dale Sayers / North Carolina State University, Raleigh, USA
(sayers@pymvds.physics.ncsu.edu)
- Dr. Stephen Wasserman / Argonne National Laboratory, Argonne, IL, USA
(wasserman@anlchm.chm.anl.gov)
Database Description
- Proposed Contents
- Reference spectra
- Spectra of known chemical compounds:
- useful in data analysis
- verification of analysis methods
- teaching
- Published spectra
- needed to critically evaluate published work
- other fields: journals often require submission of data to database
long-term goal: virtually all publications will have entries
- Calculated scattering amplitudes, phases
- include angle-dependent values
- extremely useful in data analysis
- Test suite of data
- entries of data through various analysis steps
- training
- verification of software
- Other information
- Bibliographic, abstract database
- abstracts and references for XAFS publications
- useful, but time-intensive: Will require personnel.
Other issues: Reposting possible from CARL/UNCOVER, other services?
- Membership list
(Note: need to restrict inquiries to ensure large portions of
membership database are not transferred. (ph electronic phone book
command at many sites has similar restrictions.))
- Bulletin board, teleconferencing
- platform for discussions
- presentation of recent results
- announcements of upcoming meetings and workshops
- proceedings of workshops
- help text for various software packages
- tutorials on XAFS
- Software
- analysis packages
- data collection packages
- theoretical codes
- Access to Database
- Current and Near-Term Access: Internet
- Currently: Anonymous FTP
The current system is: XAFSDB.IIT.EDU (198.37.16.8)
User: anonymous; Password: Your name and computer ID (e.g. fassbinder@romeo.esrf.fr)
- World-Wide Web (WWW):
http://ixs.csrri.iit.edu/database/index.html.
- Long-term Possibilities
These will require staff and a non-negligible budget to implement:
- Magnetic Media
- tape: 9-track, 8 mm, 4 mm DAT, etc.
- floppy disk:
IBM/PC, Macintosh, others?
- Modem Access
- CD ROM
Status, Goals, and Operational Plan
Current Status:
- Currently-Available Contents:
- Analysis Software, based on the UW/NRL package, for VAX/VMS, UNIX, PC, and Macintosh.
- User-contributed data: Very little so far.
- Farrel Lytle data. This very large set of data is currently now
on the system. Because of disk space limitations, this data is all
being compressed using Unix COMPRESS. Programs are also available for
decompression on PCs and Macintoshes. We hope to also offer the option
to decompress on the fly when data is downloaded to users.
Goals
- Contents of Database:
- User Data: With easier access, we anticipate that more data will be uploaded.
- IXS information: IXS documents, access to the membership database, meeting schedules and other information.
- Access:
-
Through the WWW server, we hope to implement interactive graphics to examine database data on the fly. The soft-x-ray database at Upsalla has implemented this already, and we hope to use much of the technology they have developed.
-
With sufficient funding, we should be able to send out tapes, disks, and perhaps other media. With the explosive growth of the Internet and access to it, however, this might not turn out to be necessary or desirable.
Operational Plan
- Budget
-
Staff: To get the database up to the desired standard, which largely involves programming, we estimate that six months of a full-time staff member will be necessary. After that, a half-time appointment should be adequate.
-
Equipment: At this time, we are using a NeXT donated by the Illinois
Institute of Technology. This has served out purposes adequately, but
has limited disk space (requiring us to compress data already on the
system). The NeXT also has somewhat less soft ware available than
other UNIX platforms such as Sun or IBM/PowerPC. Because NeXT is no
longer in the hardware business, upgrades and repairs may not be
available long term. Therefore, while this system is adequate for the
near future (except for disk space), it may be desirable to move
eventually to a different platform. If we plan on-the-fly graphics
display for the Web server, the machine should be reasonably fast -
faster than the NeXT. To purchase an entirely new system with our
requirements would require approximately $10,000, which includes a Sun
workstation, a total of 2 GB storage, 24 MB memory, and an 8mm
(Exabyte) tape backup.
- Funding
-
For this program to maintain any long-term viability, some funding
will be necessary. For approximately $50K a year, we can deliver all
that has been described above. We hope to submit a short proposal to
the US DOE soon, and also hope for contributions from other sources.
There are three obvious sources of non-government funding:
Corporations, Synchrotron Centers, and the IXS itself. We are hoping
that we can interest corporations in corporate memberships ensuring
access to the database. Similarly, we hope that government-funded
synchrotron sources can contribute something. Most likely, however,
it will be easiest to have corporations a nd the synchrotron centers
contribute to the IXS itself, with access to the database being a
benefit of that membership.