In over a century of existence, Chemical Abstract Service (CAS) has become the premier source of chemical information. And, since chemistry is the “Central Science,” this trove of information finds uses in fields other than chemistry. At least portions have been available in digital form for more than 40 years and for 30 years CAS has vended its flagship database, Chemical Abstracts (CA), though the STN network. A wealth of databases has been added to the systems and the resulting suite allows for one-stop shopping over a wide range of subjects. The CAS Registry system has grown to more than 59 million substances since the mid-60s and has become an ubiquitous identifier of chemicals worldwide.
Devoted CAS users, especially those of us “old timers” who grew up with searching printed CA, have been assiduously welcoming and using improvements to the system. However, in most cases, use of CAS Online and successor systems, even with the PC program STNExpress, was confined to the “experts.” A few of us intermediaries instituted end-user training programs, some of them successful, some not. To reach out to scientist users, in the ‘90s, CAS developed SciFinder (SF) and later SciFinder Scholar (SFS), true end-user oriented programs. SFS was aimed at the academic market and many to most academic chemistry departments worldwide have adopted it and made it available to chemists and students. The programs feature chemical structure drawings and free-text query input with help provided for nomenclature, spelling of author names, and other assists. Access to other databases as well as to many of the original articles abstracted and indexed is also provided.
Originally client-server based programs, SF and SFS became available in web-based versions in 2008. At that point, the two programs became indistinguishable and have since been referred to as SciFinder and all improvements have been incorporated into both, regardless of the user’s organization.
Even within the field of chemistry, there’s a wide scope of types of data and information needed to conduct research. Of continuing importance over the decades is synthetic chemistry: preparation of new or existing compounds. The latest program from CAS, SciPlanner is aimed at these chemical synthesists. SciPlanner was unveiled in April 2011 and is incorporated into the SF program as a clickable option.
The material in CA and other files produced at CAS continues to expand, currently comprising 23 million abstracts, 59 million substances, 43 million chemical reactions, and 19 million experimental procedures. Access to many of the original references is also provided via SciFinder. In addition, information on commercially available or regulated chemicals can be accessed. The sources of these data and information also continue to expand beyond refereed journal articles and patents. Previously unpublished material in such sources as dissertations, catalogues, and other “gray” literature are now being incorporated. As a result, there is a wealth of material out there, much of it previously difficultly available or even more difficult to integrate.
Anyone who has done any searching for chemical information knows the work required to not only run the search, but to run it a number of appropriate databases, and then integrate the information into a coherent, usable body of information for further research. SciPlanner was designed in collaboration with working scientists to do just that.
As an example, a compound of interest is found in a search. Preparative details from more than one reference are also found. The compound is entered into the workspace either from within SciFinder or from an outside source and is stored in the library under a substance tab. Reference material is stored in a reference tab and reaction data in the reactions tab. This material can be click activated and dragged into the workspace. As the reaction schemes are assembled, they can be dragged into a meaningful array and merged where possible. Clicking on each structure involved in the reaction scheme will provide complete CAS Registry data for that compound. Clicking on a reaction path arrow will provide complete details on reaction conditions and reagents. The zoom function allows viewing of objects—structures or numbered reaction steps—in the workspace in more detail.
Multi-step reactions, typical of many synthesis schemes, are easily searched and organized. If multiple reaction schemes are found, a maximum of 200 reaction components and 20 reaction schemes can be accommodated. The various schemes can be ranked in suitability by a number of criteria. The display is not only “live” but is easily archived. The chemist could concentrate on one reaction path and return to the complete scheme in the future for further study or choice of reaction.
The results can be printed in a .pdf file with full details. The report could be used to hand over to a colleague who would actually carry out the reaction sequence. This is a far better approach than giving the colleague handwritten schemes and a stack of associated references and materials.
SciPlanner was demonstrated at the meeting of the American Chemical Society in March. It was received enthusiastically by the chemists. At least one, a fairly recent graduate, exclaimed, “Where was this when I was still in the lab?” The key to acceptance is visualization and organization, important productivity tools for the chemists and their organizations. We’ll report on further improvements in these programs as they become available.