Crystallography

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Crystallography

• Its all about the data!

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Crystallography
Raw Data
Derived Results
Sample
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An Historical PerspectiveInstrumentation

• 1948 1965 Film data (20 structures)
• 1965 1968 Semi-Automated (20 Structures)
• 1968 1997 Picker Automated (2000 Structures)
• 1997 2004 SMART6000 (4000 Structures)

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An Historical PerspectiveRaw Data

• 1948 1965 Film - Laboratory notebooks, boxes
  (lost?)
• 1965 1968 Paper tapes (used at football games!)
• 1968 1997 Files generally available (Magnetic
  media)
• 1997 2004 CCD images on local Servers, CDs,
  DVDs
• 2002 - Using remote facilities (SCrAPS). Same
  as above

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An Historical PerspectiveArchived Final Data

• 1948 1965 Notebook, published articles, theses
• 1965 1968 Publications, CSD
• 1968 1997 Publications, CSD, Local BBS FTP
• 1997 2004 www.iumsc.indiana.edu/recipnet.org

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An Historical PerspectiveThe collaborators
report
Beginning in 1972 the IUMSC generated a formal
MSC Report series for all structures. Reports
were printed and microfiched.
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An Historical Perspective
In the mid-1980s a database was established to
track the samples (primarily) completed work.
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An Historical PerspectiveDeveloping the web
delivery system
Started in 1997 as a means to allow non-technical
users to access tables and data. Graphics
added to allow generation of images for end users.
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An Historical PerspectiveDeveloping the web
delivery system
NSF funded development of the ReciprocalNet in
2001. 13 servers currently running.
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What Next?
We had made great use of the Internet to locate
and access the final data, but what about the raw
data? How could we use the Internet to
effectively monitor and manage the data
collection process?
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Web Access to Instrumentation
Remote monitoring would allow efficient use of
synchrotron time by allowing remote users to
assist in the experiment. First use was simple
video monitoring interfaces.
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Web Access to Instrumentation
Successes led to collaboration with the Knowledge
Acquisition Laboratory. Collaboration led to
successful funding of Common Instrument
Middleware Architecture (CIMA) project
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Web Access to Instrumentation
Local SMART system utilized for testing of
interfaces. It was obvious that we had been
keeping data, but were we keeping all the right
data? Did we really know enough about the data?
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Web Access to Instrumentation

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Web Access to Instrumentation
Did we really know enough about the data? The
answer of course was no, but we are starting to
understand what we really need to have complete
confidence in the data we are saving.
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Web Access to Instrumentation
Demonstrations will give a better feel of where
we are going and why!