Batch Computer Systems for Retrieving Chemical Information from Text Files

The major steps involved in conducting a batch—oriented computer—based search of bibliographic data bases are: formulation of a statement of the infor— mation need, selection of pertinent data bases, preparation of search profiles, conduct of the search, analysis of the initial search results, and revision (if necessary) of the search profiles for subsequent searches. Important aspects of the profile preparation step include identification of the major ideas or concepts; the establishment of alternative search strategies which represent the co—occurrence of the concepts as they may appear in titles, abstracts, or indexing of published documents; expansion of the concepts using the indexing or natural language termi— nology as it appears in the data base; construction of the appropriate logic state— . ment; and, optionally, assignment of weights to sequence the bibliography into a logical order or to extend the logic capabilities of the retrieval system. The types of services available from batch—oriented retrieval systems include current awareness searches (SDI), retrospective searches, macroprofiles, and computer— readable subfiles . Batch—oriented computer systems for searching text files in chemistry as well as other disciplines, have been in use now for over a decade. A great deal of expertise has developed in the preparation and refinement of search profiles, in the exploitation of the indexing vocabulary of the data bases, in the design of sophisticated profile aids and retrieval techniques, and in the education and training of both users and information specialists. Many papers have been published over the years by information specialists at the various European and American centers which describe the procedures used, the aids developed, and the search techniques devised. These centers have also published search manuals, or profiling guides, in which they describe the steps involved in preparing an effective profile, the characteristics of the data bases against which the searches are to be made, and the special features of individual computer—based systems which are available for optimizing retrieval results. The purpose of this paper is to place in perspective the principal characteristics of batch— oriented text retrieval, as seen from the scientific user's point of view. The emphasis is placed on the functions that have to be performed, and why, with comparison and contrast to the more familiar manual reference searching. Little or no attention has been given to the intricate details of computer program manipulation or to nuances of individual search strategies and retrieval techniques. Information specialists and computer scientists interested in these detailed aspects of batch retrieval systems can find relevant reports in the literature and in manuals prepared by information dissemination centers. Although much of the discussion applies equally well to on—line (interactive) retrieval systems and to numerical data or chemical structural data bases, the focus has been restricted to batch—oriented bibliographic retrieval systems. COMPUTER-BASED VS MANUAL RETRIEVAL Even though the electronic computer holds much less mystique for researchers and academicians in the physical sciences than for their colleagues in the so—called "soft sciences," there is still a reluctance on the part of many to confront the unknown computer in the context of computer—based retrieval, particularly if it is not a familiar tool in other aspects of their work. This hesitancy often surfaces in comments like: "I wasn't sure what the computer would need"; "If I had known it was this simple, I'd have used it before"; or "It's a lot like library searching, isn't it?". A search of the literature, regardless of whether it is to be done using printed reference works, computer—based retrieval systems, or a combination of both, does require basically the same operations and considerations. The differences between manual searching and batch—oriented computer—based retrieval are more often related to when and how the functions are performed, and to what extent, rather than whether or not