chemical information - ACS Publications - American Chemical Society

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chemical information MARTIN A. PAUL National Research Coundl 21 01 Comtitution Avenue Washington, D. C. 20418

f h e National Research Council's Division of Chemistry and Chemical Technology has maintained for many years an active interest in problems associated with the mechanized handling of chemical information. Before 1960, this interest was expressed through a Committee on Codification, Ciphering, and Punched Card Techniques, corresponding to a Commission similarly named in the International Union of Pure and Applied Chemistry (IUPAC). The Committee and the IUPAC Commission were concerned largely with the development that began about 1940 of systems for translating conventional structural formulas into alphanumeric symbols (according to a code based on letters of the alphabet interspersed with numerals) that could be written in linear form. Such non-convcntior~allinear chemical symbols or notations not only can be handled by a conventional or modified typewriter but are capable also of manipulation by mechanical means according to algebraic and topological rules expressing the constraints imposed on chemical structures by cstablished rules of valence. Thus, with a properly designed system of notation, a unique and unambiguous linear symbol can be assigned in principle to each distinct structure, however complex. The validity of the symbol can he mechanically tested, and various search strategies can be designed to retrieve the compound, or members of a family of compounds sharing a specified structural feature, from a mechanically organized file. Chemical information is particularly well adapted to such mechanization because it is organized around chemical structures conforming with systemat,ic principles expressible in mathematical or machine-logical form. Tn -. l!X(l.,~ follnwine a controversial decision bv IUPAC --to accept and recommend for international use a part,icnlar one of the several competing linear notation systems, the NRC Committee undertook with financial support from the National Science Foundation a critical study of all nonconventional chemical notation systems then in use. The Committee itself was merged with a larger group of broader scope, thecommittee on Modern ~~

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'"Survey of Chemical Notation Systems," NAS-NRC Puhlication 11.50, Weshington, D. C., 1964. "Survey of European Non-conventional Chemical Notation Systems." NAS-NRC Publication 1278, Weshington, D. C., lb65. a "Chemical Structure Information Handling-A Review of the Literature, 1962-1968," NASNItC Publication 1733, Washington, L). C., 1969.

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Journal of Chemical Education

A Major Critical Problem Methods of Handling Chemical Information, under the chairmanship of George P. Hager, then Dean of the College of Pharmacy, University of Xinnesota. The study, under the direction of I. Rloyer Hunsberger, Dean of the College of Arts and Sciences, University of I\lassachusetts, was conducted through interviews with directors of chemical information systems in industry, government, and the universities, and led to publication by the National Academy of Sciences-National Research Council in 1964 of "Survey of Chemical Notation Systems," a definitive review of all major systems in use in the United States.l A supplementary publication in 1965, "Survey of European Non-Conventional Chemical Notation Systems," represented the result of interviews conducted a t 15 research establishments in Western Europe by Donald E. H. Frear, Professor of Chemical Pesticides, The Pennsylvania State Univer~ity.~ The advent of the electronic digital computer has had a tremendous impact on the systematic organization and handling of chemical information in industry, in government, and by the scientific information services. The NRC Committee, now called the Committee on Chemical Information, under the chairmanship of Bart E. Holm, Manager of the Development Section, Information Systems Division of E.I. du Pont de Nemours & Company, Inc., and with support from the Army Research Office and the American Chemical Society, has been keepingclosely in touch with thesenew developments, and has just released a report reviewing the recent literature relating to the handling of chemical structures, "Chemical Structure Information Handling-A Review of the Literature, 19F2-1968."3 Feeling that teachers of chemistry in our colleges and universities should be made aware of the rapidly expanding potentialities of modern chemical information systems, so that they may introduce their students to the uses that can he made of these systems, the Committee, with support from the National Science Foundation, has undertaken to organize a Conference on Use of Modern Methods of Handling Chemical Information in the Education of Chemists. The Conference, to which the chairmen of the Chemistry departments of some sixty colleges and universities will be invited, will be held a t the National Academy of Sciences in Washington on April 2-3, 1970. I t will bring together educators with experts in the handling of chemical information for a series of descriptions and on-line demonstrations by computer of these powerful new methods, and for dis-

cussion of how this knowledge can be brought to bear on chemical education. The program, which is being organized by a subcommittee headed by H. K. Livingston, Waynestate Univer~it~y, will include discussions of fragment codes, connection tables, notation systems, data searching, and applications of chemical information techniques in certain types of research. Demonstrations will include use of computers for substructure searching, Chemical Abstracts Service (CAS) Condensates, subject searches, infrared spectra searches, and CAS structure searches. Other planned topics include demonstration of a chemical typewriter, discussion of chemical information services available from certain

university centers, and the building and maintaining of personal files of information based on machine techniques. A special feature of the program will be an address by Anthony Kent, Nottingham University, on how chemical information services are provided to students at universities in the United Kingdom. Our present students will be working well on into the Twenty-first Century. Changes are inevitable in how chemists will be storing and utilizing the vast quantity of accumulated chemical information, and we can begin to perceive some of the possibilities and opportunities now emerging for bringing this information under control.

Volume

47,Number I,January 1970

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