Chemical structure indexing

The WLN was applied to indexing the Chemical Structure Index (CSI) at the Institute for Scientific Information (ISI) [13] and the Ituiex Chemicus Registry System (ICRS) as well as the Crossbow System of Imperial Chemical Industries (ICl). With the introduction of connection tables in the Chemical Abstracts Service (CAS) in 1965 and the advent of molecular editors in the 1970s, which directly produced connection tables, the WLN lost its importance. 

The Chemical Abstracts System (CAS) produces a set of various databases ranging from bibliographic to chemical structure and reaction databases. All the databases originate from the printed media of Chemical Abstracts, which was first published in 1907 and is divided into different topics. Author index, general index, chemical structure index, formula index, and index guide arc entries to the corresponding database (Table 5-3). 

P. Gijsman, Stabiliser Trade Name-Chemical Structure Index, DSM Research, Geleen (2004). 

Markovnikov rule, 20 774 Markov property, 26 1022 Markush chemical structures, indexing and searching, 18 242. See also WPI entries... 

Richard, A.M., Gold, L.S. and Nicklaus, M.C. (2006) Chemical structure indexing of toxicity data on the internet moving toward a flat world. Curr. Opin. Drug Discov. Dev., 9 (3),... 

Boyer, S., and J. Cooper. 2004. Automatics chemical structure indexing from plain text. In 2004 International Chemical Information Conference, Annecy, France. Available at http //www.infonortics.com/chemical/ch04/slides/boyer.pdf... 

CHARMm Chemical information Chemical information courses Chemical structure indexing... 

As in the case of density or specific gravity, the refractive index, n, for hydrocarbons varies in relation to their chemical structures. The value of n follows the order n paraffins < n naphthenes < n aromatics and it increases with molecular weight. 

The systematic lUPAC nomenclature of compounds tries to characterize compounds by a unique name. The names are quite often not as compact as the trivial names, which are short and simple to memorize. In fact, the lUPAC name can be quite long and cumbersome. This is one reason why trivial names are still heavily used today. The basic aim of the lUPAC nomenclature is to describe particular parts of the structure (fi agments) in a systematic manner, with special expressions from a vocabulary of terms. Therefore, the systematic nomenclature can be, and is, used in database systems such as the Chemical Abstracts Service (see Section 5.4) as index for chemical structures. However, this notation does not directly allow the extraction of additional information about the molecule, such as bond orders or molecular weight. 

If the indexing of the atoms is changed, the CT will have a different appearance. Thus, the representation of a chemical structure in a CT is unambiguous but not unique, which can only be achieved by canonicalization (see below). 

Figure 6-1. Different forms of representation of a chemical graph a) labeled (numbered) graph b) adjacency matrix c) connectivity table, type I d) connectivity table, type II f) line notations g) structural index.

The lUPAC rules are not the only nomenclature system in use today Chemical Abstracts Service sur veys all the worlds leading scientific journals that publish papers relating to chemistry and publishes brief abstracts of those papers The publication Chemical Abstracts and its indexes are absolutely es sential to the practice of chemistry For many years Chemical Abstracts nomenclature was very similar to lUPAC nomenclature but the tremendous explosion of chemical knowledge has required Chemical Abstracts to modify Its nomenclature so that its indexes are better adapted to computerized searching This means that whenever feasible a compound has a sin gle Chemical Abstracts name Unfortunately this Chemical Abstracts name may be different from any of the several lUPAC names In general it is easier to make the mental connection between a chemical structure and its lUPAC name than its Chemical Abstracts name... 

Chemical Designation - A list of common synonyms is given. Synonym names are alternative systematic chemical names and commonly used trivial names for chemicals. An index of synonyms is provided at the end of the handbook to assist the reader in identifying a particular chemical and researching chemical hazards information in the event that the common name of the chemical is not known. The data field also contains the chemical formula. The chemical formula is limited to a commonly used one-line formula. In the case of some organic chemical compounds it has not been possible to represent the chemical structure within such limitation. 

An infrared beam is directed through a crystal of refractive index (ni) onto a sample of smaller refractive index (n2). The intensity of the reflected beam is monitored as a function of the wavelength of the incident beam. These absorptions are used to identify the chemical structure. ATR has a sampling depth of about 0.3-3.0 microns. 

See also PBT degradation structure and properties of, 44-46 synthesis of, 106, 191 Polycaprolactam (PCA), 530, 541 Poly(e-caprolactone) (CAPA, PCL), 28, 42, 86. See also PCL degradation OH-terminated, 98-99 Polycaprolactones, 213 Poly(carbo[dimethyl]silane)s, 450, 451 Polycarbonate glycols, 207 Polycarbonate-polysulfone block copolymer, 360 Polycarbonates, 213 chemical structure of, 5 Polycarbosilanes, 450-456 Poly(chlorocarbosilanes), 454 Polycondensations, 57, 100 Poly(l,4-cyclohexylenedimethylene terephthalate) (PCT), 25 Polydimethyl siloxanes, 4 Poly(dioxanone) (PDO), 27 Poly (4,4 -dipheny lpheny lpho sphine oxide) (PAPO), 347 Polydispersity, 57 Polydispersity index, 444 Poly(D-lactic acid) (PDLA), 41 Poly(DL-lactic acid) (PDLLA), 42 Polyester amides, 18 Polyester-based networks, 58-60 Polyester carbonates, 18 Polyester-ether block copolymers, 20 Polyester-ethers, 26... 

Laird DA, Barriuso E, Dowdy RH, Koskinen WC (1992) Adsorption of atrazine on smectites. Soil Sci Soc Am J 56 62-67 Laird DA, Fleming PD (1999) Mechanisms for adsorption of organic bases on hydrated smectite surfaces. Environ Toxicol Chem 18 1668-1672 Lambert SM (1967) Functional relationship between sorption in soil and chemical structure. J Agric Food Chem 15 572-576 Lambert SM (1968) Omega, a useful index of soil sorption equilibria. J Agric Food Chem 16 340-343... 

The color index (Cl) number, developed by the society of dyers and colorists, is used for dye classification. Once the chemical structure of a dye is known, a fivedigit Cl number is assigned to it. The first word is the dye classification and the second word is the hue or shade of the dye. For example, Cl Acid Yellow 36 (Cl 13065) is a yellow dye of the acid type. Additionally, a dye mixture may consist of several dyes for example, Navy 106 is composed of three reactive azo dyes remazol black B (Reactive Black 5), Remazol Red RB (Reactive Red 198), and Remazol Golden Yellow 3. 

Some studies relative to the influence of Lewis bases,124-127 1,3-diethers in particular,125-127 and the MgCl2 support have also been recently reported. The dependence of the industrially relevant isotactic indexes on the chemical structure of the 1,3-diether donor has been rationalized in the assumption that donor coordination competes with Ti catalytic species formation and xylene-insoluble (highly isotactic) and xylene-soluble (poorly isotacUc) fractions are mainly obtained by polymerization on (100) and (110) cuts, respectively.127... 

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