Factual

The user is often more interested in the contents than in the technical organization of databases. The wide variety of data allows the classification of databases in chemistry into literature, factual (alphanumeric), and structural types (Figure 5-10) [12, 13). 

A strict separation of these three types of databases is difficult hence most databases contain a mixture of data types. Therefore the classification given here is based on the predominating data type. For example, the major emphasis of a patent database is on hterature, whereas it also comprises numeric and structural data. Another type is the integrated database, which provides a supplement of additional information, especially bibhographic data. Thus, different database types are merged, a textual database and one or more factual databases. 

Factual databases mainly contain alphanumeric data on chemical compounds. In contrast to bibliographic databases, factual databases directly describe the objects primary data on chemical compounds) and provide the required information on them. Factual databases can be divided into numeric databases, metadatabases, research project databases, and catalogs of chemical compounds. 

In addition to the numeric data (color, solubility, refraction index, spectra, etc.), these factual databases also include a bibliographic section with references or sources and a section with information for the identification of a compound (e.g., name, CAS Registry Number, molecular weight). 

Factual databases may provide the electronic version of printed catalogs on chemical compoimds. The catalogs of different suppliers of chemicals serve to identify chemical compounds with their appropriate synonyms, molecular formulas, molecular weight, structure diagrams, and - of course - the price. Sometimes the data are linked to other databases that contain additional information. Structure and substructure search possibihties have now been included in most of the databases of chemical suppliers. 

Research project databases include information on abstracts and reports categorized by research projects. Such factual databases allow one to search for projects in various fields of science and technology wdth numeric and textual queries. 

Beilstein and Gmelin are the world s largest factual databases in chemistiy. Beil-stein contains facts and structures relating to organic chemistry, whereas Gmelin provides information on inorganic, coordination, and organomctallic compounds. 

Specinfo, from Chemical Concepts, is a factual database information system for spectroscopic data with more than 660000 digital spectra of 150000 associated structures [24], The database covers nuclear magnetic resonance spectra ( H-, C-, N-, O-, F-, P-NMR), infrared spectra (IR), and mass spectra (MS). In addition, experimental conditions (instrument, solvent, temperature), coupling constants, relaxation time, and bibliographic data are included. The data is cross-linked to CAS Registry, Beilstein, and NUMERIGUIDE. 

Compounds are stored in reaction databases as connection tables (CT) in the same manner as in structure databases (see Section 5.11). Additionally, each compound is assigned information on the reaction center and the role of each compound in the specific reaction scheme (educt, product, etc.) (see Chapter 3). In addition to reaction data, the reaction database also includes bibliographic and factual information (solvent, yield, etc.). All these different data types render the integrated databases quite complex. The retrieval software must be able to recall all these different types of information. 

DETHERM Dechema e.V, FIZ Chemie Berlin GmbH diermophysi-cal properties nu- meric, factual, biblio. 442000 records, 57000 biblio. journals, patent offices, proceedings, books STN in-house, online twice a year wuw.dechem- a.de... 

ICSD FIZ Karlsruhe. Germany NIST, USA crystal structure data of inorganic compounds nu- meric. factual 65 000 journals STN online, CD-ROM biannu- ally wuTw.fiz-infoT- mationsdien- ste.de... 

They are classified as bibliographic, factual, and structure databases. 

Beilstein and Cmelin are the world s largest factual databases in chemistry. 

To what degree Kekule s reeollection was factual we don t know, but Couper and Butlerov independently had developed similar, more well-defined concepts of valenee bonding, whieh may have not been entirely unknown to Kekule. 

This new edition, the hfth under the aegis of the present editor, remains the one-volume source of factual information for chemists, both professionals and students—the hrst place in which to look it up on the spot. The aim is to provide sufficient data to satisfy all one s general needs without recourse to other reference sources. A user will hnd this volume of value as a time-saver because of the many tables of numerical data which have been especially compiled. 

Names are necessary to report factually on available data however, the U.S. Department of Agriculture neither guarantees nor warrants the standard of the product, and the use of the name by the U.S. Department of Agriculture imphes no approval of the product to the exclusion of others that may also be suitable. 

If a trade secret is beHeved to have been violated, a judge must initially decide whether or not it actuaHy existed. Such determination is based ia part oa the manner ia which the trade secret was protected and also on such considerations as the commercial value of the information, the manner ia which the information was safeguarded, and the manner ia which the information was stolea or otherwise fouad ia the pubHc domaia. These are also some of the initial factual determiaatioas which must be made whea considering trade secret protectioa. 

Ia the 1990s robotics guided by artificial iateUigeace are expected to play a role comparable to that of electronics in the 1940s and 1950s (6). Expert systems, which are knowledge-based systems that can effectively represent and apply factual knowledge in specific areas of human expertise, seem ideaUy suited to robot supervision. 

In the absence of factual corrosion information for a particular set of fluid conditions, a reasonably good selection would be possible from data based on the resistance of materials to a very simifar environment. These data, however, should be used with some reservations. Good practice calls for applying such data for preliminary screening. Materials selected thereby would reqmre further study in the fluid system under consideration. 

This chapter has only scratched the surface of the multitude of databases and data reviews that are now available. For instance, more than 100 materials databases of many kinds are listed by Wawrousek et al. (1989), in an article published by one of the major repositories of such databases. More and more of them are accessible via the internet. The most comprehensive recent overview of Electronic access to factual materials information the state of the art is by Westbrook et al. (1995), This highly informative essay includes a taxonomy of materials information , focusing on the many different property considerations and property types which an investigator can be concerned with. Special attention is paid to mechanical properties. The authors focus also on the quality and relutbility of data, quality of source, reproducibility, evaluation status, etc., all come into this, and alarmingly. 

I am grateful to several reviewers and commentators for uncovering misprints, omissions and factual errors which I have been able to correct in this printing. My thanks go especially to Masahiro Koiwa in Japan, Jean-Paul Poirier and Jean Philibert in France, Jack Westbrook and Arne Hessenbruch in the United States. 

Confidentiality of records can be important to occupants, especially if they are concerned that lAQ complaints will lead to negative reactions from their employers. There may be legal penalties for violating confidentiality of medical records. By reassuring occupants that privacy will be respected, investigators are more likely to obtain honest and complete information. It is advisable to explain the nature of investigative activities, so that rumors and suspicions can be countered with factual information. 

However, one should be cautious when comparing the Reynolds number from regular Karman vortex streets with the Reynolds number calculated from factual situations in clean benches as the airflow from behind an obstacle is usually not the typically formed Karman vortex street predicted for an indefinitely long circular cylinder. The wake situations during actual conditions often seem to have a three-dimensional stmcnire. 

The intent of this requirement is to provide a means for assuring management of performance and alerting them to potential and actual problems. Management need to know whether projects are proceeding on course and hence periodic reporting is necessary to provide management with factual data on which to make decisions. The results of these measurement should be reported at the planned project reviews as required by clause 4.2.4.3. 

The two reports may be very similan it may be wise to confine reports to facilities to strictly factual findings, leaving interviewers opinions and ideas for review by the PSM tecim to determine their value and potential application to the implementation plan. 

During the audit we sought written and factual evidence on existing performance... 

Figure 14.17 Structures of (a) the tetraperoxochromate(V) ion [Cr (02)4] , (b) the pyridine oxodiperoxo-chromium(VI) complex [Cr 0(02)2py], and (c) the triamminodiperoxochromium(IV) complex [Cr" (NH3)3(02)2] showing important interatomic distances and angles. (This last compound was originally described as a chromium(II) superoxo complex [Ci (NH3)3(02)2] on the basis of an apparent 0-0 distance of 131 pm/ and is a salutary example of the factual and interpretative errors that can arise even in X-ray diffraction studies. " ...

The first question can be answered relatively simply (although not completely exactly) from the available factual material. If the pK value of the lactam is taken as a criterion, the border of reactivity lies at about pK 12. Valerolactam and caprolactam react just noticeably with diazomethane (yields 14 and 7%). However, it should be noticed that catalysts are frequently necessary in order to initiate the reaction (methanol, water, aluminum isopropylate," fluoboric acid " ). For example, phthalimide does not react at all with diazomethane in ether, but a smooth reaction occurs if some methanol is added. 

A criterion for the position of the extent of the mesomerism of type 9 is given by the bond order of the CO bond, a first approximation to W hich can be obtained from the infrared spectrum (v C=0). Unfortunately, relatively little is known of the infrared spectra of amide anions. How-ever, it can be assumed that the mesomeric relationships in the anions 9 can also be deduced from the infrared spectra of the free amides (4), although, of course, the absolute participation of the canonical forms a and b in structures 4 and 9 is different. If Table I is considered from this point of view, the intimate relationship betw-een the position of the amide band 1 (v C=0) and the orientation (0 or N) of methylation of lactams by diazomethane is unmistakeable. Thus the behavior of a lactam tow ard diazomethane can be deduced from the acidity (velocity of reaction) and the C=0 stretching frequency (orientation of methylation). Three major regions can be differentiated (1) 1620-1680 cm h 0-methylation (2) 1680-1720 cm i, O- and A -methylation, w ith kinetic dependence and (3) 1730-1800 em , A -methylation, The factual material in Table I is... 

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