CrystalGrid Southampton Crystallography It’s all about the data!

CrystalGrid Southampton Crystallography Sample Raw Data Derived Results

CrystalGrid Southampton An Historical Perspective Instrumentation 1948 – 1965 Film data (20 structures) 1948 – 1965 Film data (20 structures) 1965 – 1968 Semi-Automated (20 Structures) 1965 – 1968 Semi-Automated (20 Structures) 1968 – 1997 Picker Automated (~2000 Structures) 1968 – 1997 Picker Automated (~2000 Structures) 1997 – 2004 SMART6000 (~4000 Structures) 1997 – 2004 SMART6000 (~4000 Structures)

CrystalGrid Southampton An Historical Perspective Raw Data 1948 – 1965 Film - Laboratory notebooks, boxes (lost?) 1948 – 1965 Film - Laboratory notebooks, boxes (lost?) 1965 – 1968 Paper tapes (used at football games!) 1965 – 1968 Paper tapes (used at football games!) 1968 – 1997 Files generally available (Magnetic media) 1968 – 1997 Files generally available (Magnetic media) 1997 – 2004 CCD images on local Servers, CD’s, DVD’s 1997 – 2004 CCD images on local Servers, CD’s, DVD’s Using remote facilities (SCrAPS). Same as above Using remote facilities (SCrAPS). Same as above

CrystalGrid Southampton An Historical Perspective Archived “Final” Data 1948 – 1965 Notebook, published articles, theses 1948 – 1965 Notebook, published articles, theses 1965 – 1968 Publications, CSD 1965 – 1968 Publications, CSD 1968 – 1997 Publications, CSD, Local BBS & FTP 1968 – 1997 Publications, CSD, Local BBS & FTP 1997 – –

CrystalGrid Southampton An Historical Perspective The collaborators “report” Beginning in 1972 the IUMSC generated a formal “MSC Report” series for all structures. Reports were printed and microfiched.

CrystalGrid Southampton An Historical Perspective In the mid-1980’s a database was established to track the samples (primarily) completed work.

CrystalGrid Southampton An Historical Perspective Developing 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.

CrystalGrid Southampton An Historical Perspective Developing the web delivery system NSF funded development of the “ReciprocalNet” in servers currently running. 13 servers currently running.

CrystalGrid Southampton

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?

CrystalGrid Southampton 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.

CrystalGrid Southampton 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

CrystalGrid Southampton 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?

CrystalGrid Southampton Web Access to Instrumentation

CrystalGrid Southampton 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.

CrystalGrid Southampton Web Access to Instrumentation Demonstrations will give a better feel of where we are going and why!