CAS Database

The large databases CA, Betlstein, and Gmelin do not provide methods for directly searching spectroscopic data. Detailed retrieval of spectroscopic information is provided in databases that contain one or more types of spectra of chemical compounds. Section 5.18 gives an ovei view of the contents of larger databases including IR, NMR, and mass spectra. 

In the area of chemical literature information, the largest databases are produced by the Chemical Abstracts Service (CAS) of the American Chemical Society (ACS). As detailed on their website (www.cas.org), their principal databases are the Chemical Abstracts database (CA) with 16 million document records (mainly abstracts of journal articles and other literature) and the REGISTRY database with more than 28 million substance records. In an earlier volume of this series, we discussed CAS s SciFinder software for mining these databases. SciFinder is a tool for helping people formulate queries and view hits. SciFinder does not have all the power and precision of the command-line query system of CAS s STN, a software system developed earlier to access these and other CAS databases. But with SciFinder being easy... 

In addition to their inclusion in the CAS databases, CAS Registry Numbers are used in many public and private databases. Many handbooks, guides, and other reference works include CAS Registry Numbers and provide special indexes that allow the reader to find the proper place in the text without first having to identify the full name of the substance. The reader benefits because the full name may differ from handbook to handbook. 

The largest commercially available datasets are the Physical Properties (PHYSPROP) and AQUASOL databases ca. 6000 compounds in each database). The AQUASOL database has been published as a book. Furthermore, two relatively large sets of aqueous solubility data models were used in many other studies.Data from the AQUASOL database had an interlaboratory variation of about a = 0.49 log-units (as estimated for A=1031 molecules).Moreover, large inter-laboratory errors mask the influence of temperature, and differences as large as AT = 30 °C do not increase this error. In-house models developed at pharmaceutical companies could be based on similar or even larger numbers of measurements. For example, about 5000 molecules were used to develop a model at Bayer Healthcare AG. " ... 

There are a variety of databases that provide structural information to chemists. Two important examples are the Chemical Abstracts Services Database (CAS) and the Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB). 

MARPAT User Guide , CAS Columbus, 1991 STN International Guide to Commands and Databases, CAS Columbus, 1994 REGISTRY Biosequence Searching , CAS, Columbus, 1995. 

BI = bibliographic database CA = catalogue of chemicals db = database DADB = metadatabase of online databases DACD = metadatabase of CD-ROMs DAIN = metadatabase of internet resources FBDB = fact-based database FT = full-text database INDB = integrated database MD = metadatabase NU = numeric database RD = research database RE = reaction database ST = structural database TBDB = text-based database WWW = World Wide Web. 

Fig. 117. Piceol document from the database CA with graphical information...

STN has installed some supersearch fields. By entering a code, searching is started simultaneously in several fields. They are also applicable in the database CA. 

Unlike the database CA, solvents and catalysts are awarded Registry Numbers in CASREACT. If you search for this Registry Number in the text field, the substance may be involved in the reaction as a reactant, product, reagent, solvent or catalyst. The Registry Number is searched for in the field Reaction... 

---