Representations description

Fig. 17. Descriptive representation of the swelling effect of a silica phase by co-polycondensation of hybrid and silica precursor.

The conceptual modeling is the first step towards formal modeling and analysis of the identified supply chain configuraticMi problem. It elaborates a comprehensive descriptive representation of the supply chain configuration problem and provides... 

The conceptual modeling step produced the formal descriptive representation of the supply chain configuration problem. In order to proceed with further evaluation, an experimental plan is developed. The purpose of experimental planning is to define procedures for modeling and analysis of the supply chain configuration problem. The tasks of experimental planning are (1) selection of appropriate modeling methods (2) definition of performance measures (3) identification of relevant experimental scenarios and experimental factors and (4) definition of individual experiments to be conducted as well as their properties. 

Shreve s courses were descriptive representations of current industrial processes. For example, courses ChE 126 to 129 (see Table 2) included descriptions of processes for the manufacture of paper, soap, glycerine, rayon, starch, paints, varnishes, lacquers, explosives, resins, celluloid, leather, insecticides, and rubber."... 

Structurally benzene is the simplest stable compound having aromatic character, but a satisfactory graphical representation of its formula proved to be a perplexing problem for chemists. Kekule is usually credited with description of two resonating structures which. 

In the two-adiabatic-electronic-state Bom-Huang description of the total orbital wave function, we wish to solve the corresponding nuclear motion Schrodinger equation in the diabatic representation... 

The interaction with the solvent is of similar importance as the intramolecuiar energy contributions and a correct representation of the solvent is therefore es.sential. If an explicit solvent description is chosen, averaging over many different solvent configurations is necessary in order to obtain converged statistical averages. Advantageous in this respect is describing the solvent as... 

The ROSDAL (Representation of Organic Structures Description Arranged Linearly) syntax was developed by S. Welford, J. Barnard, and M.F. Lynch in 1985 for the Beilstein Institute. This line notation was intended to transmit structural information between the user and the Beilstein DIALOG system (Beilstein-Ohlme) during database retrieval queries and structure displays. This exchange of structure information by the ROSDAL ASCII character string is very fast. 

A special extension of SMILES is USMILES (sometimes described as Broad SMILES) [23-25]. This Unique SMILES of Daylight is a canonical representation of a structure. This means that the coding is independent of the internal atomic numbering and results always in the same canonical, unambiguous, and unique description of the compound, granted by an algorithm (see Section 2.5.2). 

Representation of Chemical Compounds 29 Table 2-3. Basic SLN syntax without description of attributes and macro atoms. 

Benzene has already been mentioned as a prime example of the inadequacy of a connection table description, as it cannot adequately be represented by a single valence bond structure. Consequently, whenever some property of an arbitrary molecule is accessed which is influenced by conjugation, the other possible resonance structures have to be at least generated and weighted. Attempts have already been made to derive adequate representations of r-electron systems [84, 85]. 

In 1971 the Protein Data Bank - PDB [146] (see Section 5.8 for a complete story and description) - was established at Brookhaven National Laboratories - BNL -as an archive for biological macromolccular cr7stal structures. This database moved in 1998 to the Research Collaboratory for Structural Bioinformatics -RCSB. A key component in the creation of such a public archive of information was the development of a method for effreient and uniform capture and curation of the data [147], The result of the effort was the PDB file format [53], which evolved over time through several different and non-uniform versions. Nevertheless, the PDB file format has become the standard representation for exchanging inacromolecular information derived from X-ray diffraction and NMR studies, primarily for proteins and nucleic acids. In 1998 the database was moved to the Research Collaboratory for Structural Bioinformatics - RCSB. 

H.-G. Rohbeck, Representation of stmcture description arranged linearly, in Software Development in Chemistry 5, J. Gmehling (Ed.), Springer-Verlag, Berlin, 1991, pp. 49-58. 

Finding the adequate descriptor for the representation of chemical structures is one of the basic problems in chemical data analysis. Several methods have been developed in the most recent decades for the description of molecules including their chemical or physicochemical properties [1]. 

One of the most widely used - and successful representations of the constitution, the topology, of a molecule is the HOSE code (Hierarchical Ordered description of the Substructure Environment) [9]. It is an atom-centered code taking into account... 

Cubic equations, although simple and able to provide semiquantitative descriptions of real fluid behavior, are not generally useful for accurate representation of volumetric data over wide ranges of T and P. For such appHcations, more comprehensive expressions with large numbers of adjustable parameters are needed. 7h.e simplest of these are the extended virial equations, exemplified by the eight-constant Benedict-Webb-Rubin (BWR) equation of state (13) ... 

Representation of Atmospheric Chemistry Through Chemical Mechanisms. A complete description of atmospheric chemistry within an air quaUty model would require tracking the kinetics of many hundreds of compounds through thousands of chemical reactions. Fortunately, in modeling the dynamics of reactive compounds such as peroxyacetyl nitrate [2278-22-0] (PAN), C2H2NO, O, and NO2, it is not necessary to foUow every compound. Instead, a compact representation of the atmospheric chemistry is used. Chemical mechanisms represent a compromise between an exhaustive description of the chemistry and computational tractabiUty. The level of chemical detail is balanced against computational time, which increases as the number of species and reactions increases. Instead of the hundreds of species present in the atmosphere, chemical mechanisms include on the order of 50 species and 100 reactions. 

Representation. Erom a software viewpoint, knowledge-based technology provides ways to represent knowledge and reason with it. The knowledge to be represented includes facts, descriptions, relationships, and problem-solving knowledge. 

Descriptions of Physical Objects, Processes, or Abstract Concepts. Eor example, pumps can be described as devices that move fluids. They have input and output ports, need a source of energy, and may have mechanical components such as impellers or pistons. Similarly, the process of flow can be described as a coherent movement of a Hquid, gas, or coUections of soHd particles. Flow is characterized by direction and rate of movement (flow rate). An example of an abstract concept is chemical reaction, which can be described in terms of reactants and conditions. Descriptions such as these can be viewed as stmctured coUections of atomic facts about some common entity. In cases where the descriptions are known to be partial or incomplete, the representation scheme has to be able to express the associated uncertainty. 

Relationships Between Objects, Processes, and Events. Relationships can be causal, eg, if there is water in the reactor feed, then an explosion can take place. Relationships can also be stmctural, eg, a distiUation tower is a vessel containing trays that have sieves in them or relationships can be taxonomic, eg, a boiler is a type of heat exchanger. Knowledge in the form of relationships connects facts and descriptions that are already represented in some way in a system. Relational knowledge is also subject to uncertainty, especiaUy in the case of causal relationships. The representation scheme has to be able to express this uncertainty in some way. 

Rules may represent either guidelines based on experience, or compact descriptions of events, processes, and behaviors with the details and assumptions omitted. In either case, there is a degree of uncertainty associated with the appHcation of the rule to a given situation. Rule-based systems allow for expHcit ways of representing and dealing with uncertainty. This includes the representation of the uncertainty of individual rules, as weU as the computation of the uncertainty of a final conclusion based on the uncertainty of individual rules, and uncertainty in the data. There are numerous approaches to uncertainty within the rule-based paradigm (2,35,36). One of these approaches is based on what are called certainty factors. In this approach, a certainty factor (CF) can be associated with variable—value pairs, and with individual rules. The certainty of conclusions is then computed based on the CF of the preconditions and the CF for the rule. For example, consider the foUowing example. 

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