Combinatorial chemistry methods for coating development: VI. Correlation of high throughput screening methods with conventional measurement techniques

Combinatorial chemistry has proven to be a valuable tool for the development of new compounds. In the pharmaceutical industry, where combinatorial chemistry began, the approach has been instrumental in the high-speed development of new drugs. Due to the overwhelming success of the combinatorial methodology in the pharmaceutical industry, it has been recently applied to materials development. We have recently developed a combinatorial factory capable of preparing and evaluating on the order of 100 organic clear coatings in a day.

One of the most challenging aspects of the creation of the combinatorial factory was the development of the high throughput screening (HTS) methods for the primary coating properties of interest such as optical clarity, abrasion resistance, adhesion, and weatherability. For each property, an entirely new method was developed that allowed for rapid measurement of these properties on very small samples. This paper describes various aspects of the development of these novel measurement systems including the correlation of the HTS methods with conventional, industry standard measurement methods.     

Enantiomer-based specificity in pheromone communication by two sympatricGnathoirichus species (Coleoptera: Scolytidae)

The aggregation pheromone ofGnathotrichus retusus was isolated and identified as (S)-(+)-sulcatol (6-methyl-5-hepten-2-ol). In laboratory and field experiments,G. retusus responded to (S)-(+)-sulcatol, but not to (±)-sulcatol, which was attractive to the sympatric species,G. sulcatus. G. sulcatus did not respond to optically pure (S)-(+)-sulcatol, but began to respond when 1% (R)-(–)-sulcatol was present in an enantiomeric mixture.Research supported by the National Science Foundation, U.S.A. (Grant BMS-74-13643), and the Natural Sciences and Engineering Research Council of Canada (Co-op grant A0243 and Operating Grant A3881 and A3785).     

Optimization of the in Situ Transesterification of Grain Sorghum (Milo) DDGS to Fatty Acid Methyl Esters and Fatty Acid Ethyl Esters

Distillers grains and solubles generated from the ethanol fermentation of grains contain acylglycerols (AG) that can be successfully converted to fatty acid methyl esters (FAME) and fatty acid ethyl esters (FAEE), commonly known as biodiesel. However, when grain sorghum (milo) DDGS were used as a feedstock for in situ transesterification (IST) under the previously established optimal conditions for other AG-bearing substrates, the yield plateaued at only 32.2% (corrected in this study to 24.2%). Several IST studies have reported significantly higher conversions of AG-bearing substrates to FAME. Therefore, the goal of this IST study was to improve the conversion of the AG in milo DDGS to FAME and FAEE by varying the temperature of reaction, the concentrations of the base (sodium methylate, NaOMe), volume of methanol and ethanol, and the amount of moisture in DDGS. Methyl tert-butyl ester was also evaluated as a co-solvent intended to improve miscibility and reaction rate. Among these variables, the most effective change was an increase in temperature from 40 to 65 °C. The most successful reaction used a AG:NaOMe:MeOH molar ratio of 1.0:2.6:168.9. Those reaction conditions used 4.8 mmol NaOMe dissolved in 12.6 mL MeOH and resulted in a 79.8% conversion of AG to FAME.     

Active fault tolerant control for nonlinear systems with simultaneous actuator and sensor faults

The goal of this paper is to describe a novel fault tolerant tracking control (FTTC) strategy based on robust fault estimation and compensation of simultaneous actuator and sensor faults. Within the framework of fault tolerant control (FTC) the challenge is to develop an FTTC design strategy for nonlinear systems to tolerate simultaneous actuator and sensor faults that have bounded first time derivatives. The main contribution of this paper is the proposal of a new architecture based on a combination of actuator and sensor Takagi-Sugeno (T-S) proportional state estimators augmented with proportional and integral feedback (PPI) fault estimators together with a T-S dynamic output feedback control (TSDOFC) capable of time-varying reference tracking. Within this architecture the design freedom for each of the T-S estimators and the control system are available separately with an important consequence on robust L ₂ norm fault estimation and robust L ₂ norm closed-loop tracking performance. The FTTC strategy is illustrated using a nonlinear inverted pendulum example with time-varying tracking of a moving linear position reference.     

Analysis of Two-Dimensional Non-Rigid Shapes

Analysis of deformable two-dimensional shapes is an important problem, encountered in numerous pattern recognition, computer vision and computer graphics applications. In this paper, we address three major problems in the analysis of non-rigid shapes: similarity, partial similarity, and correspondence. We present an axiomatic construction of similarity criteria for deformation-invariant shape comparison, based on intrinsic geometric properties of the shapes, and show that such criteria are related to the Gromov-Hausdorff distance. Next, we extend the problem of similarity computation to shapes which have similar parts but are dissimilar when considered as a whole, and present a construction of set-valued distances, based on the notion of Pareto optimality. Finally, we show that the correspondence between non-rigid shapes can be obtained as a byproduct of the non-rigid similarity problem. As a numerical framework, we use the generalized multidimensional scaling (GMDS) method, which is the numerical core of the three problems addressed in this paper.     

Over-Parameterized Variational Optical Flow

A novel optical flow estimation process based on a spatio-temporal model with varying coefficients multiplying a set of basis functions at each pixel is introduced. Previous optical flow estimation methodologies did not use such an over parameterized representation of the flow field as the problem is ill-posed even without introducing any additional parameters: Neighborhood based methods of the Lucas–Kanade type determine the flow at each pixel by constraining the flow to be described by a few parameters in small neighborhoods. Modern variational methods represent the optic flow directly via the flow field components at each pixel. The benefit of over-parametrization becomes evident in the smoothness term, which instead of directly penalizing for changes in the optic flow, accumulates a cost of deviating from the assumed optic flow model. Our proposed method is very general and the classical variational optical flow techniques are special cases of it, when used in conjunction with constant basis functions. Experimental results with the novel flow estimation process yield significant improvements with respect to the best results published so far.     

Isolation of yeast artificial chromosomes free of endogenous yeast chromosomes: construction of alternate hosts with defined karyotypic alterations

An intrinsic feature of yeast artificial chromosomes (YACs) is that the cloned DNA is generally in the same size range (i.e., approximately 200-2000 kb) as the endogenous yeast chromosomes. As a result, the isolation of YAC DNA, which typically involves separation by pulsed-field gel electrophoresis, is frequently confounded by the presence of a comigrating or closely migrating endogenous yeast chromosome(s). We have developed a strategy that reliably allows the isolation of any YAC free of endogenous yeast chromosomes. Using recombination-mediated chromosome fragmentation, a set of Saccharomyces cerevisiae host strains was systematically constructed. Each strain contains defined alterations in its electrophoretic karyotype, which provide a large-size interval devoid of endogenous chromosomes (i.e., a karyotypic "window"). All of the constructed strains contain the kar1-delta 15 mutation, thereby allowing the efficient transfer of a YAC from its original host into an appropriately selected window strain using the kar1-transfer procedure. This approach provides a robust and efficient means to obtain relatively pure YAC DNA regardless of YAC size.