Early History

The IUMSC provided collaborators with "soft copy" (i.e. computer readable) data for years, but nearly all single crystal investigations resulted 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 was 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 the previous 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 of that year and installed in the IUMSC network.

Evolution of the IUMSC Server

The initial server consisted of a database that allowed the user to search for cell and other metric data and provided a consistent set of information on each structure for the researcher. The data files available on the Data Server are described elsewhere. In general, new crystallographic data was placed on the server as it is was generated. The network established in the laboratory allowed convenient access to the server from any of the crystallography workstations.

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 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 was added.

In addition to acting as a research resource for colleagues within the Indiana University Department of Chemistry, the server had obvious uses as an repository for manuals and reports. For example the Visual Characterization of Crystals is the final report for a project undertaken by Mr. Kevin J. Mounce as part of the "Exploration of Careers in Science" program sponsored by Indiana University and the National Science Foundation. As the content rapidly increased on the laboratory server, it became apparent that a separate server dedicated only to the crystallographic data was highly desirable. As the software was being developed, inquiries were received from several other crystallography facilities requesting the software, and several papers were presented at American Crystallographic Association meetings as well as at the International Union of Crystallography Congress in Seattle WA in 1996.

Development of the Distributed Server

The local success of the web-based data server led to a proposal to the National Science Foundation to establish the Reciprocal Net project. As a part of the National Science Digital Library (NSDL), the goal was to construct and deploy a distributed, open, extensible digital collection of molecular structures. Associated with the collection would be software tools for visualizing, interacting with, and rendering printable images of the contents; software for the automated conversion of local database representations into standard formats which can be globally shared; tools and components for constructing educational modules based on the collection; and examples of such modules as the beginning of a public repository for educational materials based on the collection. The contents of this collection would come principally from structures contributed by participating crystallography laboratories, thus providing a means for teachers, students, and the general public to connect better with current chemistry research. The Reciprocal Net's emphasis was to obtain structures of general interest and usefulness to those several classes of digital library users. The collection would be fully integrated into the emerging NDSL framework, constituting a resource of outstanding value for education at every level. The proposal received favorable reviews and was funded in 2001. The abstract for the grant is available.

Thus far the administration, maintenance, and development of the collection and tools has been centered at Indiana University. IU's dedication to being a leader in Information Technology, its strong support for digital libraries, its globally recognized x-ray crystallography laboratory, and its first rate science education programs combined to make IU a natural choice for the role. The Reciprocal Net project leveraged all these strengths by means of establishing a collaboration of IU crystallography, informatics, education, computer science, and library faculty to lead the project team. These senior project members direct undergraduate and graduate student researchers from IU's new School of Informatics in developing the collection and associated materials. Although IU is the lead institution for the creation of Reciprocal Net, the project's methodologies and tools enable it to be fully distributed and self-sustaining after the initial startup period. The strong support we have garnered from leading academic institutions, professional societies, and equipment manufacturers demonstrates the widespread belief that the digital library will serve a vital and unique role in education and research.

The assembly of the collection and development of the software tools was based on the foundation laid by the Indiana University Molecular Structure Center (IUMSC). The IUMSC molecular structure archive provided its collaborators web-based access to their structures as well as the pertinent data files. The IUMSC system included Java applets for interactively visualizing the structure (rotating it, scaling it, translating it, and viewing it in multiple drawing modes with one monographic and two stereographic options), analyzing it (measuring interatomic distances and angles), and obtaining high-quality rendered images from supporting servers. This system is backed by a search facility based on a sophisticated SQL database of structure metadata.

NSDL funding has paid for the initial deployment of the Reciprocal Net system at several other crystallographic laboratories, developing the infrastructure to use these independent systems collectively, integration of the overall system into the NDSL framework, developing materials and tools for educational use of the collection, and development of new, advanced, customizable tools for working with the collection and its contents. At the conclusion of the funding period the new tools and materials and a valuable core collection will be available. It is the design of the system that the initial core collection will expand by the addition of new participating laboratories, the addition of new structures as a normal part of the participating laboratories' operation, the addition of new structures as various existing structure archives are inserted into the system, and the addition of structures specially determined for the collection.