Chemical Information Retrieval ⎯ A Short Discussion about the State of the Art, Progress, and Pitfalls

Abstract

Examples of author, keyword, structure, and reaction searches related to the scientific achievements of A. Eschenmoser were analyzed to illustrate the power, but also the limitations of modern database systems like SciFinder, Reaxys, and Web of Knowledge. # Gratefully dedicated to Prof. Dr. Albert Eschenmoser on the occasion of his 85 th birthday. INTRODUCTION Since the early fifties of the last century, when Albert Eschenmoser started his scientific career, availability and accessibility of chemical information and thus chemical information retrieval have undergone the most dramatic and influential changes since the beginnings of chemistry. The literature of chemistry as a means to propagate research results was essential in shaping chemistry as a science. Quite early in its history, key elements of the information chain were started: scientific journals in 1665 (Philosophical Transactions of the Royal Society, London; Journal des Scavants, Paris), later journals devoted to chemistry (Crells Chemische Annalen 1778) as primary literature, handbooks (Gmelin Handbuch der theoretischen Chemie 1817), and the Pharmaceutisches Zentralblatt in 1830. These types of chemical information resources are still around today, but almost everything else has changed. In more than 30 years of searching databases, and about 25 years of teaching and supporting chemists to do their own searching, the author has learned that all too often users of electronic information sources are mislead by the now standard graphic user interfaces (GUIs) which are easy to use; chemists assume that the content of the underlying databases is likewise easy to utilize. This, unfortunately, is definitely not true. 1 The complexity of the database content reflects by necessity the complexity of chemistry itself, and this will not (and to a large extent cannot) be solved by user interfaces. Problems are not limited to

Many InChIs and quite some feat

“…InChI is used in, or recommended for a number of data repositories [30,38,73,131]. Some databases [195,240,[261][262][263][264] are searchable by InChI but do not contain InChIs; a notable example is the SciFinder interface [195,261,263,264] …”

Chemical bibliographic databases: the influence of term indexing policies on topic searches

“…An other in-depth analysis on chemical databases was proposed by Zass and shows some inconsistencies in indexing policies of the Chemical Abstracts Service (CAS) but his results were not compared with other major bibliographic platforms. 5 These preliminary studies prompted us to analyze the consequences of term indexing policies on the number and on the consistency of retrieved answers by comparing the three above-mentioned platforms.…”