Chemical Abstracts Databases

Searching the Chemical Abstracts database for the combined keywords DFT and hydrogen bond reveals 201 entries for the time between January 1997 and August 1999. 

The topics of the present presentation is closest to that of the monograph written by Torssell (4). Therefore, the aim of this chapter is to update the information concerning nitrile oxides published after the monograph (4). The literature was followed by Chemical Abstracts database (1988—2001) and indices from Vol. 136 (2002) till Vol. 144 (2006). As to the period 1988-2002, references will be given practically only to data omitted in Reference 5. 

Fig. 3.1 G raphical illustration of numbers of reports per year versus date of publication. Data were obtained by searching the Chemical Abstracts Database using the term hydrogenation catalyzed by ruthenium complexes or osmium complexes or rhodium complexes. These are not comprehensive searches but are still representative of the activity in the field.

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... 

A survey on 3D-QSAR literature (Oprea 2004) reported more than 1100 entries in the Chemical Abstracts database on CoMFA, 3D-QSAR, and related keywords. For CoMFA alone, 586 publications between 1988 and 2001 demonstrate its wide distribution and applicability. As the number of potential targets in drug discovery is steadily increasing, it is likely that 3D-QSAR models and methodologies will continue to be developed in the future. Successful applications were not only reported to understand target related affinity but also for some ADME relevant targets... 

There is a wealth of databases that code available compounds typically in the two-dimensional standard data (2D-SD) format including connectivity from MACCS (32, 64). The most common databases are the Available Chemicals Directory (ACD) (42), Spresi (65), Chemical Abstracts Database (66), and the National Cancer Institute Database (67, 68). Many vendors of chemicals also provide searchable databases with 2D-structure and... 

The Chemical Abstracts Database, Chemical Abstracts Service, 2540 Olentangy River Road, PO Box 3012, Columbus, OH (2002). 

In-house chemical information management systems began to emerge at some of the larger chemical and pharmaceutical firms. These included CONTRAST and SOCRATES at Pfizer, SYNLIB at SmithKline, COUSIN at Upjohn, MSDRL/CSIS at Merck, and CROSSBOW at ICI (27). The Chemical Abstracts database was made available online in 1967 (28). In 1980 this became CAS ONLINE. A compre-... 

Division of Medicinal Chemistry. URL http //wiz2.pharm. wayne.edu. American Chemical Society is certainly the most prominent association in the field of chemistry. The society publishes 23 journals and The Chemical Abstracts database, which is distributed as an information retrieval product. Their web portal gives access to a wide variety of professional and educational resources. The Medicinal Chemistry Division is offering a wide array of professional education resources. 

Once fractionation has led to some physical characteristics of the active component, such as UV spectra or putative molecular weight, another literature search can be executed. During the isolation and structure identification of the zaragozic acids (also known as squalestatins) (75), a literature search of the Chemical Abstracts database was carried out within hours of isolating sufficient material to obtain a COSY spectrum, since the two substructures (A and B) were readily identified from these data (see Fig. 12). When the Chemical Abstracts search revealed that no known compounds contained either of these substructures, it was obvious that the compound was novel and therefore patentable. It was several more days before enough NMR and MS experiments had been carried out and an exhaustive structure determination completed, at which point the truly novel 2,8-dioxabicyclo[3.2. l]octane-3,4,5-tricarboxylate core of the zaragozic acids could be searched for in Chemical Abstracts and shown to be unprecedented in the natural product literature. 

Structures, reactions, and some physical properties Chemical directory (and access to Chemical Abstracts databases)... 

Virtual screening typically processes a set of compounds that are either at hand (in-house compound archives or libraries) or that are available for purchase. Several million such compounds may exist, and if structures described in the Chemical Abstracts database that are probably not commercially available but can theoretically be made are considered, this number might expand to about 25 or 30 million. " But remember that something on the... 

Fortunately, the use of mass spectrometry for polymer analysis took on a new dimension at the turn of the century. Figure 1 lists the number of polymer mass spectrometry publications in the CAplus (Chemical Abstracts) database over the years 1965-2000. Up until the mid-1990s there was a steady— but not dramatic— increase in the number of articles. Starting in 1995, however, there has been a marked increase in the number of polymer mass spectrometry reports in the literature. Also the number of symposia and conferences devoted to the subject has grown considerably in the last few years. 

Figure 1 Numbers of pubiioations for CEC and CE from 1985 to 2002. Source Chemical Abstracts database accessed through SciFinder Sohoiar, searohed for capillary electrophoresis - concepf, and capillary electrochromatography - concepf.

For purposes of comparison, the numbers of articles related to the most representative recent synthetic organic reactions, i.e., chiral reactions [24, 28, 31, 57-67], metathesis reactions [68-79], and cross-coupling reactions [24, 29, 30, 80-90], are shown. Information retrieval conducted with the Chemical Abstract Database SciFinder System on January 26, 2012 (total data 31,409,203) produced the following results for the three types of reaction ... 

During the 1990s, there has been much activity in polymerization, scientific studies, and application development related to PVDF. Many copolymer variations and compounds of PVDF have been introduced by the polymer manufacturers and their immediate resin customers. This article will reference selected recent scientific and technology advances and focus upon property profiles and uses of the various PVDF grades available. A prior encyclopedia article (3) provides extensive references to the earlier studies. Detailed information on the properties and applications is given by the PVDF manufacturers at their websites. When the term pvdf is used to search the Chemical Abstracts databases from 1992, there are approximately 500 citations per year, about half of which are patents. Hence, the freedom to operate or utilize PVDF in any application by a new user should be verified by a careful check of the patent literature. In addition, producers of PVDF should be consulted regarding proposed medical applications, especially related to body invasive or implant technology. 

Cambridge Structural Database. The number of entries in the database increases by approximately 10% per year. For reference, the total number of compounds in the Chemical Abstracts database exceeded 50 million in 2009. 

In this small survey, we have mainly used the Chemical Abstracts database to get some clarity concerning the origin of some words and how they have evolved. Some terms, such as coordination polymer, have been around for a while. Others have just started to appear, one example being metal-organic frameworks. Note that our statements of first usage or similar phrases means that they have appeared in the title, abstract, index terms or equivalent searchable information. These words most likely appeared earlier in the bulk text of articles but this is much more difficult to trace. 

When patent files are enumerated, the Chemical Abstracts database is often not mentioned. However, no other bibliographic and specialized database in the world shows the same thoroughness in evaluating patents for the chemical area. The big advantage provided by this database lies in the fact that patents as well as literature are contained and retrieved in a single file with a single search. 

Role indicator letter behind the CAS Registry Number in the Chemical Abstracts database describing the contents, e.g. P for preparation. 

Statistics on patent and academic research. From Derwent and Chemical abstract databases. 

Figure 4.1 Number of papers published each year in the field of UHPLC and UHPLC-MS since 2003. Black bars were obtained using the key words UPLC and UHPLC white bars were obtained using an additional filter (key word MV). Source Scifinder Scholar 2007 search of the Chemical Abstracts database from 2003-2009. Date of information gathering August 2011.

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