puters—to explore and understand complex phenomena and to unlock the principles governing them. Advances in computing and communications systems are having profound impacts on the capabilities that we can bring to bear on research and development problems, providing extraordinary instrument control and data acquisition capabilities, powerful data analysis and visualization capabilities, and simulations capable of ever more detail and scope. This aspect of the computer revolution is rapidly magnifying our science capabilities while reducing the time needed to perform measurements and simulations. However, outside of these areas wholly new impacts of computing advances are emerging, which will dramatically expand our options for using our time to organize and conduct scientific efforts.

The term "collaboratory" (colaborate + laboratory) is attributed to William Wulf, who envisioned the potential impact of the information age on science, creating a ". . . 'center without walls,' in which the nation's researchers can perform their research without regard to geographical location—interacting with colleagues, accessing instrumentation, sharing data and computational resources, [and] accessing information in digital libraries."1 Other terms that are used almost interchangeably with collaboratory are "virtual laboratory," “laboratory without walls,” and "collaboratorium." They all encompass the use of information and communication systems to remove barriers of geographic distance and time from research collaborations, not just scientists working remotely, but working together regardless of their location. A major emphasis of collaboratories is natural, informal work processes, going beyond text exchange and presentation metaphors, to in-depth, collaborative work.2

Collaboratories have potential roles in all stages of the scientific process, from the initial planning and organization of a new project idea and project team, to the design of the experiments and development of software, to the execution of those experiments and simulations and their analysis, to the preparation and dissemination of the results. However, one does not simply deploy a collaboratory like a desktop publishing program; one builds a collaboratory with scientists, information, and tools. The collaboratory tools required are varied and challenging to develop, requiting both generic capabilities like video conferencing and screen sharing, and domain-specific capabilities to handle the manipulation and display of data types particular to each type of scientific work. Integration is a major component of collaboratory development, spanning groupware, legacy modeling and analysis applications, instrument software, files, and databases. Because of their unique requirements, collaboratories are often leading-edge examples of knitting together new distributed systems technologies.

Collaboratories are an emerging capability that provides new resources for chemical science. This paper provides an overview of collaboratories from the perspective of scientific research, discussing opportunities for collaboratories, examples of the use of collaboratories in chemistry and related disciplines, the kinds of software that are being developed for collaboratories, the impacts that collaboratories are having, and the requirements and prospects for the future.

Opportunities for Collaboratories

There are a number of arenas that are fertile ground for the development of collaboratories, particularly among scientific user facilities and institutes that provide unique and specialized resources to the scientific community. Although the examples given in this discussion are drawn from the U.S. Department of Energy (DOE) arena, there are many analogous scenarios in our university and industrial

1  

National Research Council, Computer Science and Telecommunications Board, National Collaboratories: Applying Information Technologies for Scientific Research, National Academy Press, Washington, D.C., 1993, p. vii.

2  

R.T. Kouzes, J.D. Myers, and W.A. Wulf, 'Collaboratories: Doing Science on the Internet," IEEE Computer, 29(8), 40-46, August 1996.



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