D-optimality

Factorial design methods cannot always be applied to QSAR-type studies. For example, i may not be practically possible to make any compounds at all with certain combination of factor values (in contrast to the situation where the factojs are physical properties sucl as temperature or pH, which can be easily varied). Under these circumstances, one woul( like to know which compounds from those that are available should be chosen to give well-balanced set with a wide spread of values in the variable space. D-optimal design i one technique that can be used for such a selection. This technique chooses subsets o... 

Here, we optimize the structure of the HF HF complex. The following table lists the results for our AMI, PM3 and HF/6-31+G(d) optimizations as well as an MP2/ 6-31 l-F-tG(2d,2p) tight-convergence optimization taken from the Gaussian Quantum Chemistry Archive ... 

R. M. Smith and M. D. Buifoi d, Optimization of supercritical fluid extraaion of volatile constituents from a model plant matrix , 7. Chromatogr. 600 175-181 (1992). 

Cumulative Frequency Distribution of 3 D-optimal sampling times... 

Peterson M, Byrom B, Dowlman N, Mcentegart D. Optimizing clinical trial supply requirements simulation of computer-controlled supply chain management. Clin Trials 2004 1.4 99-412. 

Keywords cosmetic, lipstick formulation, natural ingredient, mixture design, D-optimal 1.INTRODUCTION... 

Table 2 shows the design layout in terms of actual factor values and viscosity results from each experiment at room temperature. A set of candidate points in the design space is selected using the D-optimal criterion. In this work, 25 candidate points have been selected. 

The statistical mixture design for 5-components was carried out by using Design Expert, D-Optimal criterion (Version 6.10, Stat-Easy Inc., Minneapolis USA). In this study, there are restriction on the component proportions Xj that take the form of lower Lj and upper Uj constraint as Lj experimental results of the previous study [2,5]... 

The MUF resin formulation is built up from combination of certain amount of formalin, melamine and urea (in initial and post refluxing stages) and also sorbitol. Variation on the formulation gives different resin properties. The optimum resin properties give the optimum MUF resin formulation. From the properties analysis data, the optimum formulation is determined by using Mixture Experimental Design D-optimal criterion. The selective criteria... 

Predescu, C. Doll, J. D., Optimal series representations for numerical path integral simulations, J. Chem. Phys. 2003,117, 7448-7463... 

Polerecky L., Burke C.S., MacCraith B.D., Optimization of absorption-based optical chemical sensors that employ a single-reflection configuration, Appl. Opt. 2002 41 2879-2887. 

Note 0 The CISD energies, which include Davidson correction for unlinked quadruple excitations, where obtained ot the MCSCF/6-31 G(d)optimized geometries and used a TC-SCF reference for closed-shell singlet states and a single configuration reference for triplet and open-shell singlet states. The SCF/6-31G(d) geometry was employed for the A state. See Ref. 55. 

GIAO-HF calculated chemical shifts using a TZP basis for carbon and a DZ basis for hydrogen for the MP2/6-31G(d) optimized geometry of the vinyl cation 28 show large errors of up to 45 ppm because electron correlation is not taken into account (Scheme 2). GIAO-MP2 calculations consider interactions among electrons... 

NMR chemical shift calculations were performed for the B3LYP/6-31G(d) optimized anti and syn isomeric structures of the analogous l-p-anisyl-2-SiH3 substituted... 

The 13C, 15N and 170 NMR chemical shifts of some substituted methyl cations and the corresponding protonated dications were calculated by the GIAO-MP2 method for MP2/6-31G(d) optimized geometries.129... 

NMR chemical shifts of protonated carbonic acid 109 and 110 were investigated experimentally and computationally using IGLO/II chemical shift calculations for MP2/6-31G(d) optimized geometries.140... 

Bonvin, D. Optimal Operation of Batch Reactors—A Personal View. J Proc Contr 8 355-368 (1998). 

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