Discriminative Orthogonal Neighborhood-Preserving Projections for Classification

Orthogonal neighborhood-preserving projection (ONPP) is a recently developed orthogonal linear algorithm for overcoming the out-of-sample problem existing in the well-known manifold learning algorithm, i.e., locally linear embedding. It has been shown that ONPP is a strong analyzer of high-dimensional data. However, when applied to classification problems in a supervised setting, ONPP only focuses on the intraclass geometrical information while ignores the interaction of samples from different classes. To enhance the performance of ONPP in classification, a new algorithm termed discriminative ONPP (DONPP) is proposed in this paper. DONPP 1) takes into account both intraclass and interclass geometries; 2) considers the neighborhood information of interclass relationships; and 3) follows the orthogonality property of ONPP. Furthermore, DONPP is extended to the semisupervised case, i.e., semisupervised DONPP (SDONPP). This uses unlabeled samples to improve the classification accuracy of the original DONPP. Empirical studies demonstrate the effectiveness of both DONPP and SDONPP.

A Unified Tensor Level Set for Image Segmentation

This paper presents a new region-based unified tensor level set model for image segmentation. This model introduces a three-order tensor to comprehensively depict features of pixels, e.g., gray value and the local geometrical features, such as orientation and gradient, and then, by defining a weighted distance, we generalized the representative region-based level set method from scalar to tensor. The proposed model has four main advantages compared with the traditional representative method as follows. First, involving the Gaussian filter bank, the model is robust against noise, particularly the salt-and pepper-type noise. Second, considering the local geometrical features, e. g., orientation and gradient, the model pays more attention to boundaries and makes the evolving curve stop more easily at the boundary location. Third, due to the unified tensor pixel representation representing the pixels, the model segments images more accurately and naturally. Fourth, based on a weighted distance definition, the model possesses the capacity to cope with data varying from scalar to vector, then to high-order tensor. We apply the proposed method to synthetic, medical, and natural images, and the result suggests that the proposed method is superior to the available representative region-based level set method.

A bifunctional structure for the direct electron transfer of Cytochrome c

It was found that silicon dioxide (SiO2) nanoparticles modified onto glassy carbon (GC) electrode exhibited a dramatic promotion on the direct electron transfer of Cytochrome c (Cyt c). The corresponding mechanism was discussed based on the electrochemical characteristics and a spatial geometrical model of the bifunctional structure. The model could offer insight to the study of biosensors and bioreactors without chemical mediator and serve as a basis for their fabrication. (c) 2008 Elsevier Ltd. All rights reserved.

Weak Epitaxy Growth of Copper Hexadecafluorophthalocyanine (F16CuPc) on p-Sexiphenyl Monolayer Film

Weak epitaxy growth (WEG) behavior and mechanism of copper hexadecafluorophthalocyanine (F16CuPc) on p-sexiphenyl (p-6P) monolayer film were investigated by atomic force microscopy (AFM), selected area electron diffraction (SEAD), and wide-angle X-ray diffraction (WAXD). High-quality F16CuPc films with high order, large size, and molecular-level smoothness were obtained successfully by WEG method. It was identified that there exists incommensurate epitaxial relation between highly oriented F16CuPc and p-6P films. The geometrical channels of p-6P monolayer surface induce the nucleation and growth of F16CuPc molecules.

Synthesis, photophysical properties, and theoretical studies on pyrrole-containing bromo Re(I) complex

Two bromo rhenium(I) carbonyl complexes with the formula of [Re(CO)(3)(L)Br], where L = 1,10-phenanthroline (Phen-Re) and 5-(1H-pyrrol-1-yl)-1,10-phenanthroline (Pyph-Re), were successfully synthesized with the aim to analyze the effect of the pyrrole (Py) moiety on the photophysical properties of Pyph-Re. It was found that the triplet metal-to-ligand charge-transfer d pi (Re) --> pi*(N-N) emission of Phen-Re and Pyph-Re centered at ca. 527 nm with the luminescence quantum yield (LQY) of 0.015 and ca. 578 nm with the LQY of 0.011, respectively. At the same time, the geometrical structures of the ground state and the absorption spectral properties of Phen-Re and Pyph-Re were also calculated with the 6-31G* basis set employed on C, H, N, O, and Br atoms, and LANL2DZ adopted on Re atom.

Quantifying intrinsic specificity: A potential complement to affinity in drug screening

We report here the investigation of a novel description of specificity in protein-ligand binding based on energy landscape theory. We define a new term, intrinsic specificity ratio (ISR), which describes the level of discrimination in binding free energies of the native basin for a protein-ligand complex from the weaker binding states of the same ligand. We discuss the relationship between the intrinsic specificity we defined here and the conventional definition of specificity. In a docking study of molecules with the enzyme COX-2, we demonstrate a statistical correspondence between ISR value and geometrical shapes of the small molecules binding to COX-2. We further observe that the known selective (nonselective) inhibitors of COX-2 have higher (lower) ISR values. We suggest that intrinsic specificity ratio may be a useful new criterion and a complement to affinity in drug screening and in searching for potential drug lead compounds.

Nanotubes of mixed-valence, transition metal compounds synthesized by solution phase approach

A solution-phase approach to synthesize four kinds of mixed-valence, transition metal compounds nanotube is described. The approach is based on the self-assembly of siloxane sol. The resulted production of mixed-valence, transition metal compounds share a common structural characteristic of tubular geometrical morphology, at least for the ones we studied. The results demonstrate that the synthesis strategy can be a general route for preparation of compound nanotubes. In addition, the size control of nanotubular materials can be easily achieved through varying the ionic strength of solution. Based on the strategy, the diameters of ultrathin Ru-Fe nanotubes can be easily tuned between 100 nm and 800 nm.

Shape-gradient composite surfaces: Water droplets move uphill

The approach of water droplets self-running horizontally and uphill without any other forces was proposed by patterning the shape-gradient hydrophilic material (i.e., mica) to the hydrophobic matrix (i.e., wax or low-density polyethylene (LDPE)). The shape-gradient composite surface is the best one to drive water droplet self-running both at the high velocity and the maximal distance among four different geometrical mica/wax composite surfaces. The driving force for the water droplets self-running includes: (1) the great difference in wettability of surface materials, (2) the low contact angle hysteresis of surface materials, and (3) the space limitation of the shape-gradient transportation area. Furthermore, the average velocity and the maximal distance of the self-running were mainly determined by the gradient angle (alpha), the droplet volume, and the difference of the contact angle hysteresis. Theoretical analysis is in agreement with the experimental results.

Crystallization of mechanically alloyed amorphous W-Mg alloy under high pressure

Pure metal powder mixtures of W and Mg at the desired composition were milled in conventional high-energy ball mill, and amorphous alloy W50Mg50 was obtained after milling for 20 h. The structure evolution of elemental powder mixtures was studied following milling and subsequent high pressure and high temperature treatment. The amorphous alloy transform into a nanocrystalline material below 1050 degreesC at 4.0 GPa. On increasing the temperature, it transforms into a mixture of several new crystal phases under high-pressure condition. It also found that both mechanical alloying and high pressure treatment are the two necessary processes to form the nanocrystalline and the new phases.

Discrete wavelets transform for signal denoising in capillary electrophoresis with electrochemiluminescence detection

Discrete wavelets transform (DWT). was applied to noise on removal capillary electrophoresis-electrochemiluminescence (CE-ECL) electropherograms. Several typical wavelet transforms, including Haar, Daublets, Coiflets, and Symmlets, were evaluated. Four types of determining threshold methods, fixed form threshold, rigorous Stein's unbiased estimate of risk (rigorous SURE), heuristic SURE and minimax, combined with hard and soft thresholding methods were compared. The denoising study on synthetic signals showed that wave Symmlet 4 with a level decomposition of 5 and the thresholding method of heuristic SURE-hard provide the optimum denoising strategy. Using this strategy, the noise on CE-ECL electropherograms could be removed adequately. Compared with the Savitzky-Golay and Fourier transform denoising methods, DWT is an efficient method for noise removal with a better preservation of the shape of peaks.

Phase transition and transition kinetics of a thermotropic poly(amide-imide) derived from 70% pyromellitic dianhydride, 30% terephthaloyl chloride, and 1,3-bis[4-(4 '-aminophenoxy)cumyl]benzene

The phase transition and transition kinetics of a liquid crystalline copoly(amide-imide) (PAI37), which was synthesized from 70 mol% pyromellitic dianhydride, 30 mol% terephthaloyl chloride, and 1,3-bis[4-(4'-aminophenoxy)cumyl]benzene, was characterized by differential scanning calorimetry, polarized light microscopy, X-ray diffraction, and rheology. PAI37 exhibits a glass transition temperature at 182 degreesC followed by multiple phase transitions. The crystalline phase starts to melt at similar to 220 degreesC and forms smectic C (S-C) phase. The Sc phase transforms into smectic A (S-A) phase when the temperature is above 237 degreesC. The S-C to S-A transition spans a broad temperature range in which the S-A phase vanishes and forms isotropic melt. The WARD fiber pattern of PAI37 pulled from the anisotropic melt revealed an anomalous chain orientation, which was characterized by its layer normal perpendicular to the fiber direction. The transition kinetics for the mesophase and crystalline phase formation was also studied.

Impedance study of (PEO)(10)LiClO4-Al2O3 composite polymer electrolyte with blocking electrodes

A composite solid polymer electrolyte (SPE) of (PEO)(10)LiClO4-Al2O3 was prepared and Pt and stainless steel(SS) blocking electrodes were used for an impedance study. It was found that the semicircle in the high frequency range and the straight line in the low frequency range depend upon different blocking electrodes and polarization potentials applied in the experiments. In the equivalent circuit. two constant phase elements (CPE) have been used instead of the pure geometrical and double layer capacitances. respectively. A theoretical line calculated from their estimated values has a good correlation with the experiment data. Moreover. the equivalent circuit also can be used to explain the impedance properties of Pt and stainless steel (SS) blocking electrodes both in the high and the low frequency ranges. (C) 2001 Elsevier Science Ltd. All rights reserved.

Local similarity in organic crystals and the non-uniqueness of X-ray powder patterns

Two new concepts for molecular solids, 'local similarity' and 'boundary-preserving isometry', are defined mathematically and a theorem which relates these concepts is formulated. 'Locally similar' solids possess an identical short-range structure and a 'boundary-preserving isometry' is a new mathematical operation on a finite region of a solid that transforms mathematically a given solid to a locally similar one. It is shown further that the existence of such a 'boundary-preserving isometry' in a given solid has infinitely many 'locally similar' solids as a consequence. Chemical implications, referring to the similarity of X-ray powder patterns and patent registration, are discussed as well. These theoretical concepts, which are first introduced in a schematic manner, are proved to exist in nature by the elucidation of the crystal structure of some diketopyrrolopyrrole (DPP) derivatives with surprisingly similar powder patterns. Although the available powder patterns were not indexable, the underlying crystals could be elucidated by using the new technique of ab initio prediction of possible polymorphs and a subsequent Rietveld refinement. Further ab initio packing calculations on other molecules reveal that 'local crystal similarity' is not restricted to DPP derivatives and should also be exhibited by other molecules such as quinacridones. The 'boundary-preserving isometry' is presented as a predictive tool for crystal engineering purposes and attempts to detect it in crystals of the Cambridge Structural Database (CSD) are reported.

THEORY OF STEADY-STATE CURRENT AT MULTIPLE MICROCYLINDER ELECTRODES COUPLED WITH A PARALLEL PLANAR ELECTRODE

A novel device of multiple cylinder microelectrodes coupled with a parallel planar electrode was proposed. The feedback diffusion current at this device was studied using bilinear transformation of coordinates in the diffusion space, where lines of mass flux and equiconcentration are represented by orthogonal circular functions. The derived expression for the steady-state current shows that as the gap between cylindrical microelectrodes and planar electrode diminishes, greatly enhanced currents can be obtained with high signal-to-noise ratio. Other important geometrical parameters such as distance between adjacent microcylinders, cylinder radius, and number of microcylinders were also discussed in detail.

Formation and early development of tetraspores of Polysiphonia urceolata (Rhodomelaceae, Rhodophyta)

Polysiphonia urceolata is one type of potential commercial red seaweeds used for breeding and cultivation, because of its significant biochemical and biomedical application. However, the information of breeding and seedling incubation for cultivation is limited, especially the early development. In this study, tetrasporohyte and gametophyte of P. urceolata were taken as the study materials in Huiquan Bay, Qingdao, China. The cleaned and sterilized tetrasporophytes and gametophytes were pre-cultured in sterilized seawater, then nurtured at 18A degrees C, 25 mu mol photons m(-2) s(-1) in 12:12 h (light:dark) photoperiod. Continuous observation under microscope showed that the early development consists of bipolar division stage and seedling stage. In the division stage, tetraspores germinate into bipolar sporelings that further differentiate into a colorless rhizoidal portion and a lightly pigmented upright shoot. The lightly pigmented rhizoidal cell develops to a rhizoid and the larger pigmented cell transforms to an erect axis. In the seedling stage, several quasi-protuberances appear on the erect axis and form juvenile seedlings. The results demonstrate the culture of P. urceolata from tetraspores under laboratory conditions.