Cases computer

From our reformulation experience, we have found that in majority of the cases, computer developed formulations are lower in cost. A 5% reduction in raw material cost can easily be realized. 

CASE (computer-assisted structure elucidation) programs. ... 

In each case, compute Q and compare its value with the value of. If Qsp>Ksp,a. precipitate should form. 

The products of photochemical rearrangements are occasionally quite different from what one may intuitively expect and this creates difficulty in their identification. In such cases, computational chemistry is perhaps our only resort. Several possible structures can be screened computationally with rather little cost in terms of time, effort, and money. Unfortunately, computational chemistry cannot predict a priori the structure of the unknown. However, if a good match between theoretically derived and experimental IR spectrum is found, then this constitutes a strong case and often is taken as proof of identification. 

For non-rapid-equilibrium cases (i.e., steady-state cases) the enzyme rate expression is much more complex, containing terms with [A] and with [I]. Depending on the relative magnitude of those terms in the initial rate expression, there may be nonlinearity in the standard double-reciprocal plot. In such cases, computer-based numerical analysis may be the only means for obtaining estimates of the magnitude of the kinetic parameters involving the partial inhibition. See Competitive Inhibition... 

In developing color constancy algorithms, there are basically two roads to follow (Finlayson et al. 1994a). One is the accurate estimation of reflectances. This is of particular importance for object recognition. Object recognition becomes much easier if the reflectances are known. Another possibility would be to compute colors as they would appear under a canonical, e.g. white, illuminant. These are two different objectives and both are justified in their own right. In the first case (computation of reflectances), color... 

For the latter case (computation of colors under a canonical illuminant Lc), color constant descriptors are given by... 

Dunia R, Qin S. A unified geometric approach to process and sensor fault identification and reconstruction the unidimensional fault case. Computers and Chemical Engineering 1998, 22, 927-943. 

Next, we analyze the case when the cleavage centre D = 15 is between two points where the derivative is equal to — y, and hence the maximum condition can be fulfilled in one point (see Fig. 14.8e). As predicted by theory and confirmed by numerics, the length distribution has a maximum in this case (see Fig. 14.8f). It is noteworthy that the theory in this case works sufficiently also in the case when the cleavage products do not disappear immediately (see Fig. 14.8g). If we believe in the nonmonotonous transport rate function hypothesis [50], this case seems to be the most adequate for protein degradation by the proteasome. In the last case, the cleavage centre is so deep in the proteasome, D = 32, that the maximum condition can be fulfilled nowhere. As expected, the length distribution has no maxima in all cases computed for this relation between the transport function and the geometry of the proteasome. 

Highly correlated variables should not be included in columns of X. In this case, computation of multivariate distances becomes problematic because computation of the inverse of the variance-covariance matrix becomes unstable (see Equation 3.22). 

In Table 5-2 a comparison between diffusivities obtained with the TSA method and experimental D is presented. From this table one can see that, in all cases computed D agree with experimental data to within an order of magnitude. Moreover most of these D are considerably smaller than the 5 10-7 cm2/s lower threshold assumed to be in reach of nowadays MD simulations Section 5.2.1. This is an encouraging sign that computer simulations of diffusional processes are already able to predict, with a reasonable accuracy and for small and simple penetrants, diffusion coefficients around 10-10 cm2/s. From the point of view the packaging sector it would be interesting to learn if and when further theoretical developments of the TSA method will be able to simulate (predict) such slow diffusional processes for organic penetrants with a much more complex structure, see Chapter 3 and Appendix I. 

There are also other systems available based on the MultiCASE technology. CASE (Computer Automated... 

In doing these calculations, the first goal is to associate the experimentally determined activation parameters for the enzyme catalyzed reaction with a particular reaction mechanism - ideally, to the exclusion of other alternative mechanisms. In order to accomplish this, the calculations employed must first be able to accurately reproduce the experimental free energy of activation (AG ). In the simplest situation, this will only be possible for one type of mechanism in practice, however, there may be several mechanistic pathways with similar barriers (i.e., whose difference is smaller than the error bars on the particular type of calculation). When this is the case, computational predictions of other experimentally measurable quantities - such as KIEs (see Section 2) and changes in rate upon mutation of specific protein residues - may allow for differentiation between mechanisms with similar activation parameters. 

The results of the river water and seawater test cases computed by the aqueous models listed in Table I are summarized in Tables IV-X. Tables IV and V compare selected major and minor species computed for the river water test case, and Tables VI and VII make a similar comparison for the seawater test case. Table VIII compares activity coefficients computed for the major species in seawater and Table IX and X tabulate saturation indices for selected minerals in the river water and seawater test... 

For one or several targets, MIFs can be analysed visually. Flowever, it is not unusual to need to analyse the interaction properties of tens to thousands of molecules. In this case, computed MIFs must be analysed automatically. This can be done by computing similarity indices (SI) that permit the similarity of the MIFs of two molecules to be described by one number. If SI = 1, the MIFs are identical. If SI<1, the MIFs differ. There are a number of expressions for computing MIFs. Commonly used definitions are the Carbo and Hodgkin indices. These were first developed for comparing the quantum mechanically computed electron densities and potentials of small organic compounds [43]. They can equally well be used to compare the MEPs and other MIFs of macromolecules, as well as small molecules. 

The angular velocity and angular momentum acfs themselves are important to any dynamical theory of molecular liquids but are very difficult to extract directly from spectral data. The only reliable method available seems to be spin-rotation nuclear magnetic relaxation. (An approximate method is via Fourier transformation of far-infrared spectra.) The simulated torque-on acfs in this case become considerably more oscillatory, and, which is important, the envelope of its decay becomes longer-lived as the field strength increases. This is dealt with analytically in Section III. In this case, computer simulation is particularly useful because it may be used to complement the analytical theory in its search for the forest among the trees. Results such as these for autocorrelation functions therefore supplement our... 

Computing with words is not as yet a standard tool in the fuzzy logic toolchest. It is not employed explicitly in Fuzzy Logic in Chemistry. Nevertheless, my conviction is that—once it is understood—CW will be employed widely and effectively in the solution of a variety of problems that do not lend themselves to computing with numbers. In many cases, computing with words in place of numbers enhances tractability and lowers solution cost. 

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