Chemical documentation system

In a chemical documentation system, each substance must be characterized by a unique name. This unique name is used for storage, retrieval, and comparison of che-mical compounds. The nomenclature systems used by humans to communicate chemical information are not fit for computer manipulation, and special chemical structure representations are developed for chemical database management and searching (see Structure and Substructure Searching and Structure Databases). 

At this point the VP, ESH and his set of integration teams worked to develop the performance measures that would be used to assess both the success of the overall integration effort and Quality Chemical Company s performance in the areas of ESH and PSM. Some of the measures specific to documentation systems were ... 

Develop/Document System to Manage Chemical Reactivity Hazards... 

Detecting redundancy in a chemical communication system requires more rigorous testing of blends than is common in pheromone identifications. Typically, such identifications focus on the minimum number of compounds to duplicate the behavioral response stimulated by a female moth. A subtraction bioassay that documented no adverse effect of deletion of a compound could lead to the conclusion that the compound is not a pheromone component. Clearly redundant components could be overlooked in this way. Perhaps for this reason, very few cases of redundancy have been documented (but see Linn et al., 1984 Rhainds et al., 1994 King etal, 1995). 

It is important that no part of the total relief system (including both the relief system hardware and the, chemical reaction system for which the relief system has been designed) is modified without consideration of the safety implications on the overall system. This is facilitated by good documentation, as described above. 

Documenting Expectations. Given their experience with the chemical defense systems of various sea organisms, the research team hypothesized that amphipods carry sea butterflies because the sea butterflies produced a chemical that deters a predator of the amphipod. Based upon their hypothesis, they predicted (a) that they would be able to isolate this chemical and (b) that an amphipod predator would be deterred by it. 

Adamson, George W., Jeanne Cowell, Michael F. Lynch, Alice H. W. McLure, William G. Town, and Margaret A. Yapp, "Strategic Considerations in the Design of a Screening System for Substructure Searches of Chemical Structure Files," Journal of Chemical Documentation, 13(3), 153-157 (1973). 

Granito, Charles E., "CHEMTRAN and the Interconversion of Chemical Substructure Search Systems," Journal of Chemical Documentation, 1 3(2), 72-74 (1973). 

A Chemically Oriented Information Storage and Retrieval System II. Computer Generation of the Wiswesser Notation of Complex Polycyclic Structures," Journal of Chemical Documentation, (3), 133-138 (1968). 

CAS ONLINE American Chemical Society, Columbus, Ohio CAS ONLINE The Chemical Search System From Chemical Abstracts Service 1967-present CHEMICAL ABSTRACTS SERVICE Equivalent of the printed Chemical Abstraets(CA). Bibliographic data, keyword phrases, index entries, general subject headings, and CAS Registry Number(s) for chemistry-related publications in 50 languages from 150 countries. Includes worldwide patent documents. Easy crossover to the CAS CHEMICAL REGISTRY... 

CIS Chemical Information Systems, Inc., Baltimore, Maryland CESARS Chemical Evaluation Search and Retrieval System 189 chemicals OFFICE OF MATERIALS CONTROL OF THE STATE OF MICHIGAN S DEPARTMENT OF NATURAL RESOURCES Detailed information and evaluations on a group of chemicals of particular importance in the Great Lakes Basin. Each record contains up to 185 data fields with references to the studies used in their documentation... 

One fascinating aspect of hydrocarbon evolution as semiochemicals lies in the documented chemical mimicry systems between parasite and host (Chapter 14, this book). Some systems operate by camouflage and passive transport, others by loss of parasite specific compounds, some use de novo synthesis of the same host mixture or part of the mixture, and others are as yet unrevealed. To date we are mostly limited to the description of the host-parasite chemical coevolution (or arms race), but we hope in the near future to be able to associate biosynthetic pathways as well as gene expression with such evolutionary processes. 

For discussions of relative stereochemistry, see the documentation forvarious chemical database systems. For example, MDL stereo-chemistry is described online at http //www. mdli.com/downloads/literature/ctfile.pdf, and Daylight conventions are described at http // WWW. daylight, co m/r el ease/f manuals.html. CAS stereochemical conventions have been described in L. M. Staggenborg in H. Coder, Ed, Recent Advances in Chemical Information, Royal Society of Chemistry, Cambridge, UK, 1998,pp. 89-112. 

For the evaluation of Equation 1.2, the irradiation intensity Iq is needed. This is determined by actinometers, which may be either physical in nature or chemical reaction systems with known quantum yields. Because the values of for azobenzene are well documented, azobenzene... 

Esch, A. Food and Drug Administration Drug Experience Reporting System. Journal of Chemical Documentation 9 (May 1969) 66-70. 

Weiten, M., Wozny, G. A knowledge based system for the documentation of research concerning physical and chemical processes - system design and case studies for applications. In Kraslawski, A., Turunen, I. (eds.) European Symposium on Computer Aided Process Engineering - ESCAPE 13, pp. 329-334. Elsevier, Amsterdam (2003)... 

This is definitely an incomplete list of potentially interesting search queries but shows that even a generic documentation system like an ELN requires at least interfacing capabilities to provide this search functionality to a scientist. Any of these searches may be combined with either chemical or nonchemical searches. Spectra, chromatograms, structures, and reactions appear in the hit list for a combined search, the result shown in the hit list might be a combination of text with one of these data types. 

Rossler S, Kolb A. The system GREMAS, an integral part of the IDC system for chemical documentation. J Chem Doc 1970 10 128-134. 

Where multipurpose equipment is in use, it is important to be able to determine previous usage when investigating crosscontamination or the possibility of such contamination. An equipment cleaning and use log, while desirable and perhaps preferable, is not the only method of determining prior use. Any documentation system which clearly identifies the previous batch and shows that the equipment was cleaned is acceptable. For operations where multiple grades of the same chemical entity are processed, there must be documentation demonstrating that the previous grade was removed. Validation data must exist to prove acceptability. 

Other uses of the system, with its convenient linear notation, may lie in the field of chemical documentation i ) a field that urgently needs attention in view of the current exponential rate of incresise of the chemical Hterature. 

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