Indiana University Bloomington
IUMSC   Indiana University Molecular Structure Center

The IUMSC Crystal Data Server is one of several on-going projects in the IUMSC designed to assist researchers who utilize crystallographic data. While the laboratory has provided collaborators with "soft copy" (i.e. computer readable) data for years, nearly all single crystal investigations result in multiple copies of the "IUMSC Report". During the 1994 calendar year, nearly 200 reports were prepared, using an estimated 300 reams of paper. In addition, an estimated 600 person-hours in report preparation was required by laboratory staff, as well as the time and expense incurred by duplication services. Not only did this represent a waste of resources, but the time required for the physical generation of the report, its duplication and distribution, often was in excess of the time required to characterize the crystal, collect data, solve and refine the structure.

One obvious way to circumvent much of this waste to have the crystallographic data immediately accessible via the existing computer network. In February 1995 some of these ideas were expressed in a proposal as a class project for CS490W, "Proficient use of the World-Wide- Web" in the Purdue University Computer Science Department. The class was being taken by John N. Huffman, who had worked as a consultant for the IUMSC during the past four summers.

The proposal was accepted as a class project (and assigned to John N. Huffman), and between February and May of 1995 the server was established on a Silicon Graphics R3000 based system in the IUMSC ( It is worth noting that nearly all of the development was done via the Internet, using Sun workstations at Purdue University to develop the software while logged into the local laboratory systems.

At the same time the project was initiated, an Information Technology Project Proposal (under the New Computing Initiatives Program) was submitted to the Indiana University Office of Information Resources. The proposal to establish a Crystallographic Data Server was favorably reviewed and partially funded in May of 1995. A Silicon Graphics Challenge S 175MHz R4400SC server was purchased (64Mbyte memory, 6.4Gbyte wide SCSI2 disk, 2 ethernet ports) in late June and installed in the IUMSC network.

The data files available in the Data Server are described elsewhere. In general, new crystallographic data can be placed on the server as it is being generated. The network being established in the laboratory allows NFS mounts between the Silicon Graphics workstations. The other (IBM-PC based) workstations can readily transfer files via. ftp.

It became apparent as the server was being implemented that it would not only allow for a convenient way for users to obtain crystallographic data, but could become a valuable resource for many other aspects of the laboratory. For example, a list of publications was added and is now being modified to allow hyperlinks to the crystallographic data files associated with the publication. User manuals, crystallographic programs, crystal growing hints, and similar information of value to researchers is being added. While much of this information is being generated locally, there are other excellent resources available which can be linked via the web.

In addition to acting as a research resource for colleagues within the Indiana University Department of Chemistry, the server has obvious uses as an educational resource. An excellent example is the project undertaken by Mr. Kevin J. Mounce on Visual Characterization of Crystals. The project was undertaken as part of the "Exploration of Careers in Science" program sponsored by Indiana University and the National Science Foundation. An additional development is the addition of a section titled "Molecules - The Building Blocks of Everything"

There is little doubt that the IUMSC Crystal Data Server will be an invaluable resource to students and other researchers who utilize the crystallographic facilities of the IUMSC.

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