Search capabilities

This tutorial describes briefly some of the search capabilities possible with Cheminform RX and MDL" ISIS used as the retrieval system. In this tutorial, the CIRX database. of the years 1992-1996 arc used, containing altogether 334 855 reactions. 

Online chemical dictionary with over 500,000 records on chemical substances found in the TOXLINH, TOXBACK65, TOXBACK74. RTECS, MEDLINE, and T1>B databa.scs, as well as the EPA TSCA Inventory. Search capability by synonynis, CAS Registry Numbers, and by classes of compounds. Prime lime connect cost is S54 per hour. 

Online information on hazardous substances. Includes response information and medical effects data with unique search capabilities. Cost is 120 per hour (1983). 

Tier I/Il reports. Extensive search capabilities. Requires VAX. PC version scheduled for release in early 1988. 

The RMC HARIS (Hazards and Reliability Information System) programs provide organizations with a data ban)c of reliability, maintainability, accident, and source-abstract data. The programs permit the input of information in a standard data sheet format. Search capability is built into the programs for retrieval of these data sheets against specific search profiles. HARIS presently contains over 4400 data sheets. 

We should not minimize the effects that electronic searching of patents has had on the business of research. In 1990, CAS introduced MARPAT, which is a database of Markush (generic) structures found in patent documents [1]. This database provided a valuable tool for patent searching in a more comprehensive way than had been available previously. In 1995, CAS launched SciFinder, which provided access to the patent literature for chemists on their desktops. Using the SciFinder interface, one may search for research topics, authors, companies, or structures/reactions. From a practical viewpoint, SciFinder did more to enhance the searching capabilities of the medicinal chemist than any other tool. Even today, SciFinder continues to provide a first pass through the patent literature when chemists want to include patents in their searching. Indeed, when a search is performed, patent references are included in the answer set. Only very recently have there been additional tools to search the patent literature that have found widespread use. 

A GC-IR-MS system with library search capability has been used to effectively identify the pyrolysis products of polybutadiene and the antioxidant additive 2,6-di-f-butyl-4-methylphenol [199]. Paper for food packaging was analysed by P T (at 100 °C) combined with /i-GC-UV. No specific applications of /rGC-UV to poly-mer/additive analysis have as yet been reported. 

Many companies have developed or purchased computer software for the purpose of storing stability data for a large number of studies. Examples of commercially available systems are SLIM [147] and Stability System [148]. These systems can perform other functions as well, including work scheduling, preparation of summaries of selected or all studies in the system, tabulation of data for individual studies, label printing, statistical analysis and plotting, and search capabilities. Such systems should be validated to keep pace with current regulatory activity [149],... 

The website http //www.annualreviews.org/ offers online searching capability to the entire Annual Reviews series. The Annual Reviews of Biochemistry and Annual Reviews of Biophysics and Biomolecular Structure are of most pertinence to... 

In the last decade, for many toxicologists the on-line literature search has changed from an occasional, sporadic activity to a semicontinuous need. Usually, nontoxicology-related search capabilities are already in place in many companies. Therefore, all that is needed is to expand the information source to include some of the data bases that cover the types of toxicology information one desires. However, if no capabilities exist within an organization, one can approach a university, consultant, or a private contract laboratory and utilize their on-line system at a reasonable rate. It is even possible to access most of these sources from home using a personal computer. The major available on-line data bases are described in the following. 

If we succeed with these objectives, the final goal is to apply the same methods with minor modification to generate all reasonable conformers of a compound, i.e., to develop a symbolic conformational search capability. 

The website http //www.annualreviews.org/ offers online searching capability to the entire Annual Reviews series. Annual Reviews publishes authoritative, analytic reviews in 32 focused disciplines within the Biomedical, Physical, and Social Sciences. The Annual Reviews of Biochemistry and Annual Reviews of Biophysics and Biomolecular Structure are of most pertinence to bioinorganic chemists. This nonprofit, by-subscription, scientific publisher provides free searching of the site and no-cost abstract retrieval. 

Other important handbooks include Chemical Properties Handbook (Yaws 1999) and the CRC Handbook of Chemistry and Physics (Weast and Tide 1989) Tables of Physical and Chemical Constants (Kaye and Laby 1986) is a more compact handbook of physical and chemical data. One should be on guard that sometimes, when experimental results are not available, the editors may list estimated values in a handbook, which are of less certain accuracy. A printed handbook normally has only limited reverse search capability, of going from a set of properties to the structures that have these properties. 

A simple spreadsheet, such as Microsoft Excel, can serve as the foundation of a database that has forward and reverse search capabilities. For instance, a table of normal alkanes, together with their densities, boiling points, and melting points, can serve as the starting point. If we want to know all the normal paraffins that boil between 0 and 40 C, all we have to do is to do a sort operation on the boiling-point column and obtain the result that the only paraffin that is in the range is normal heptane with a boiling point of 36.1 °C. For the more advanced Boolean search of normal alkanes that boil between 0 and 40 °C AND melt between —40 and 0 °C, it would be a far more laborious task in a spreadsheet. 

Unclear Magnetic Kesonance Spectroscopy. Bruker s database, designed for use with its spectrophotometers, contains 20,000 13C-nmr and Tl-nmr, as well as a combined nmr-ms database (66). Sadder Laboratories markets a PC-based system that can search its collection of 30,000 13C-nmr spectra by substructure as well as by peak assignments and by full spectrum (64). Other databases include one by Varian and a CD-ROM system containing polymer spectra produced by Tsukuba University, Japan. CSEARCH, a system developed at the University of Vienna by Robien, searches a database of almost 16,000 13C-nmr. Molecular Design Limited (MDL) has adapted the Robien database to be searched in the MACCS and ISIS graphical display and search environment (63). Projects are under way to link the MDL system with the Sadder library and its unique search capabilities. 

A PC-based 1H-nmr database, which includes full spectrum search capability, is being constructed by the Toyohashi University of Technology (67). Speclnfo, owned by Chemical Concepts, offers a 150,000 spectra library and database system for mainframe computers, which includes H, 15n, 19f, 17o, 31P-nmr, and a large collection of 13C-nmr spectra compiled by Bremser at BASF (68,69). It also offers nB-nmr spectra compiled by Nu th at the University of Munich. 

Another searching capability is required by the need to find a partial structure or substructure in a database that includes generic structures. The ability to do a substructure search is standard in modem chemical structure information systems. The problem is more complicated when generic structures must be searched, yet even more necessary since the generic might represent millions of specific structures. The query in Fig. 8 is compared with the generic structure to find the set of specific structures. 

No structure searching capability available within most of these sources... 

An extension of this search capability to databases of bibliographic databases has been undertaken by D. Humbert. A prototype search engine has been developed. A difficulty in this search is in the classification of types of processes used by different databases. This has lead to a preliminary effort to introduce a standardized set of classifications for processes among a number of databases. 

Information will be in the form of documents (or it must be brought it into this form). The documentation system has to retain all information gained during development, by all people in the team - and later by others. Team members have to be able to find everything later. A method for a not too large a project is shown in Figure 4-2. You will not have much idea of the structure of the information beforehand, so each document is marked with a unique number, a title, the author or authors, a date and perhaps five keywords to help find it again. Put these in a spreadsheet with a search capability. 

This hierarchical structure provides the foundation for information access that is, the information search capabilities that enable rapid access of, say, the calibration records for the Heating, Ventilation, and Air Conditioning (HVAC) system controlling zone 1 within the biochemistry building. 

Basic and advanced search capabilities with refine options... 

A German-language abstracting publication that ran from 1830 to 1969. For the period 1907-1969 its coverage and quality of abstracts were usually superior to CAS, and it may still be useful occasionally. An electronic file with advanced search capabilities is available from FIZ CHEMIE Berlin on a subscription basis (www.fiz-chemie.de/zentralblatt). 

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