User-defined components

Component definition calls the database for physical properties. Three situations may appear component available, component described as petroleum fraction or by characterisation methods, or user-defined component. 

Table 5.3 Logic synthesis and optimization statistics for the D- and JK-t3q)e user-defined components...

Asymmetry in a similarity measure is the result of asymmetrical weighing of a dissimilarity component - multiplication is commutative by definition, difference is not. By weighing a and h, one obtains asymmetric similarity measures, including the Tversky similarity measure c j aa 4- fih + c), where a and fi are user-defined constants. The Tversky measure can be regarded as a generalization of the Tanimoto and Dice similarity measures like them, it does not consider the absence matches d. A particular case is c(a + c), which measures the number of common features relative to all the features present in A, and gives zero weight to h. 

RDB, thej eliability database module, creates a user-defined database or retrieves data from the IAEA generic reliability database. The design facilitates RDB development for components, human actions, initiating events and the attributes of components. Component unavailabilities can be calculated from the database of reliability parameters using 10 types of predel mcd leliabiliiv models. 

It is sometimes useful to make simple transformations between output and input—for example, multiplying a value by a fixed constant or translating an object from one type to another. In the implementation, such things can be done either by an appropriate small component or by some flexibility in the architecture that permit inputs to accommodate straightforward translations on-the-fly. For example, in C++, it is easy to define a translation from one type to another (with a constructor or user-defined cast), which is automatically applied by the compiler where necessary. 

Different baseline correction methods vary with respect to the both the properties of the baseline component d and the means of determining the constant k. One of the simpler options, baseline ojfset correction, nses a flat-line baseline component (d = vector of Is), where k can be simply assigned to a single intensity of the spectrum x at a specific variable, or the mean of several intensities in the spectrum. More elaborate baseline correction schemes allow for more complex baseline components, such as linear, quadratic or user-defined functions. These schemes can also utilize different methods for determining k, such as least-squares regression. 

This is the standard library design scenario which is supported by most in-house and commercial vendor tools. The user-defined reaction is usually a Markush reaction drawing commonly in the format of MDL ISIS sketch or. rxn file (35). Chemists may also supply reactant sets for each reaction component either by loading pre-defined sets of molecules or by retrieving them via searches into chemical reactant databases. Molecular property calculations and analysis on the reactants are performed, and selections are made based on these results. This is commonly known... 

Fig. 16.8. Reactant-level (pre-enumeration) design steps. This is a screen shot of PGVL Hub during the design of the two libraries. The reactant sets for this two-component reaction and the generated explicit libraries and products are all captured during the design session (see the left-hand side). The -component is for acids and the B-component for amines. The molecular structures of the two special acids are shown in Fig. 16.6. Many annotations can be added to reactants to aid their analysis and selection. Here ClogP, molecular weight (MW), similarity (SIMI) with respect to a user-defined reactant, and reactant amount available in the inventory house are just a few examples.

The input of the problem requires total analytically measured concentrations of the selected components. Total concentrations of elements (components) from chemical analysis such as ICP and atomic absorption are preferable to methods that only measure some fraction of the total such as selective colorimetric or electrochemical methods. The user defines how the activity coefficients are to be computed (Davis equation or the extended Debye-Huckel), the temperature of the system and whether pH, Eh and ionic strength are to be imposed or calculated. Once the total concentrations of the selected components are defined, all possible soluble complexes are automatically selected from the database. At this stage the thermodynamic equilibrium constants supplied with the model may be edited or certain species excluded from the calculation (e.g. species that have slow reaction kinetics). In addition, it is possible for the user to supply constants for specific reactions not included in the database, but care must be taken to make sure the formation equation for the newly defined species is written in such a way as to be compatible with the chemical components used by the rest of the program, e.g. if the species A1H2PC>4+ were to be added using the following reaction ... 

In most data systems, a given peak in a sample mixture is identified if its retention time falls within a user-defined retention time window. The retention time window is typically centered about the retention time of that peak in a standard solution (i.e., 5%). However, the size of the window may be altered depending on the number of other components in the sample that may fall within a given window and the reproducibility of the method. The more reproducible the retention times, the smaller are the windows that may be defined. 

Setting the limits for determining whether the instrument is still within acceptable performance criteria should be entirely the responsibility of the end user. The vendor can assist in providing guidelines as to how the instrument should function on delivery, but the operational qualification is intended to determine whether the instrument is still operating to within the specifications which the user defined upon purchase. For example, if the intended analysis is quantitation of a main component in a drug formulation, then detector noise which affects sensitivity may be of lesser importance than injection precision. Conversely, where the instrument is used for impurity determination, especially where the reported data is (area/area) %, then sensitivity and therefore detector noise may be of more importance than injector precision. If limits are indicated by the manufacturer, then these may be used directly if appropriate, but the user should be aware that the decision is his or hers. The limits for an OQ/PV should not... 

A parser, which is able to analyze a dynamic (user-defined) calculation formula this component requires access to the XML UID database. 

The first step is to create the ASCII input files required by the various MEPAS components. A user-defined name is used as a file name to identify the particular run. The configuration of a data set for a run can be changed as desired, but will include a facility, ranking unit, one or more release units, and up to 10 scenarios per release unit. 

Define chemical components, including user-defined or petroleum fractions. 

Select the components, from standard database or user defined. 

Based on user-defined simple bimolecular interactions the software package simmune generates computational representations of the complete set of multimolecular signaling complexes (up to a user-defined maximum size, i.e., number of molecular components) and their reactions. The software then allows its users to perform simulated experiments, exposing the simulated cells to stimuli either through the application of extracellular molecules or by letting the cells interact with other cells. Detailed information about the intracellular biochemistry of each simulated cell can be obtained and visualized in various ways. 

The advantage of LP methods for extracting spectroscopic information from spectra is exploited by Haselgrove and Elliott who developed a computer intelligence algorithm which is able to analyze a large quantity of data based on a user-defined pattern of expected components. 

For the beam steering mirror, the emissivity is assumed to be constant in the FIRI band and is a user defined parameter. In this module the stray light component is also modelled and assumed to have an emissivity proportional to the telescope emissivity, Sstray = 0.2s,eh whctc fot this Situation Stei is a user defined parameter. 

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