A MAP-based algorithm for spectroscopic semi-blind deconvolution

Spectroscopic data often suffer from common problems of bands overlapping and random noise. In this paper, we show that the issue of overlapping peaks can be considered as a maximum a posterior (MAP) problem and be solved by minimizing an object functional that includes a likelihood term and two prior terms. In the MAP framework, the likelihood probability density function (PDF) is constructed based on a spectral observation model, a robust Huber-Markov model is used as spectra prior PDF, and the kernel prior is described based on a parametric Gaussian function. Moreover, we describe an efficient optimization scheme that alternates between latent spectrum recovery and blur kernel estimation until convergence. The major novelty of the proposed algorithm is that it can estimate the kernel slit width and latent spectrum simultaneously. Comparative results with other deconvolution methods suggest that the proposed method can recover spectral structural details as well as suppress noise effectively.     

Tailor‐Made Metal–Organic Frameworks from Functionalized Molecular Building Blocks and Length‐Adjustable Organic Linkers by Stepwise Synthesis

In this work, we have demonstrated a family of diamondoid metal–organic frameworks (MOFs) based on functionalized molecular building blocks and length‐adjustable organic linkers by using a stepwise synthesis strategy. We have successfully achieved not only “design” and “control” to synthesize MOFs, but also the functionalization of both secondary building units (SBUs) and organic linkers in the same MOF for the first time. Furthermore, the results of N₂ and H₂ adsorption show that their surface areas and hydrogen uptake capacities are determined by the most optimal combination of functional groups from SBUs and organic linkers, interpenetration, and free volume in this system. A member of this series, DMOF‐6 exhibits the highest surface area and H₂ adsorption capacity among this family of MOFs.     

Synthesis of selective inhibitors against V. cholerae sialidase and human cytosolic sialidase NEU2

Sialidases or neuraminidases catalyze the hydrolysis of terminal sialic acid residues from sialyl oligosaccharides and glycoconjugates. Despite successes in developing potent inhibitors specifically against influenza virus neuraminidases, the progress in designing and synthesizing selective inhibitors against bacterial and human sialidases has been slow. Guided by sialidase substrate specificity studies and sialidase crystal structural analysis, a number of 2-deoxy-2,3-dehydro-N-acetylneuraminic acid (DANA or Neu5Ac2en) analogues with modifications at C9 or at both C5 and C9 were synthesized. Inhibition studies of various bacterial sialidases and human cytosolic sialidase NEU2 revealed that Neu5Gc9N(3)2en and Neu5AcN(3)9N(3)2en are selective inhibitors against V. cholerae sialidase and human NEU2, respectively.     

A potential red-emitting phosphor CaSrAl2SiO7:Eu for near-ultraviolet light-emitting diodes

A novel red-emitting phosphor CaSrAl₂SiO₇:Eu³⁺ was firstly synthesized through the high temperature solid state reaction at 1300 °C. The structure, diffuse reflection spectra, photoluminescence spectra, color-coordinate parameters and quantum efficiencies (QE) of phosphors were investigated. The obtained CaSrAl₂SiO₇:Eu³⁺ phosphors have the same structure with that of the Ca₂Al₂SiO₇ and Sr₂Al₂SiO₇ phosphor, which have the melilite structure. Optical properties were studied as a function of Eu³⁺ concentration x, when x>0.14, the intensity of absorption of the f–f transitions of Eu³⁺ at 393 nm is stronger than that of the broad charge transfer transition band (CTB) around 254 nm, and which matches well with the output lights of NUV–LEDs, whereas, the concentration of Eu³⁺x≤0.14, the absorption of 393 nm is weaker than that of CTB. The underlying reason of Eu³⁺ concentration on their luminescent properties was investigated and discussed in detail. As a result, comparing with the commercial red phosphor Y₂O₂S:Eu³⁺, the CaSrAl₂SiO₇:xEu³⁺ (x>0.14) phosphor exhibited excellent color purity and much higher brightness and could be considered as promising red phosphors for NUV–LEDs.     

Quantum-correlated photon pair generation in tellurite microstructured optical fibers

We theoretically investigated the generation of quantum-correlated photon pair through spontaneous four-wave mixing in tellurite microstructured optical fiber (MOF). We evaluated the performance of photon pair generation in tellurite fibers based on Raman gain coefficient spectra. It was shown that the TBSN16P6W tellurite fiber provided a low Raman noise on correlation photon generation over a wide pump-idler detuning range. We can choose proper tellurite composition to obtain a low Raman gain window over wide range for correlated photon pair generation. We also designed the tellurite MOF structure to obtain a small dispersion value with high nonlinear coefficient at telecommunication wavelengths, thus realize efficient quantum-correlated photon pair generation.     

Perturbation of spectra for a class of 2×2 operator matrices

In this paper, we study the perturbation of spectra for 2 × 2 operator matrices such as M _X = ( _{0 B} ^{A X} ) and M _Z = ( _{Z B} ^{A C} ) on the Hilbert space H ?? K and the sets $\bigcap\limits_{X \in \mathcal{B}(K,H)} {P_\sigma (M_X )} ,\bigcap\limits_{X \in \mathcal{B}(K,H)} {R_\sigma (M_X )} $ and $\bigcap\limits_{Z \in \mathcal{B}(H,K)} {\sigma (M_Z )} ,\bigcap\limits_{Z \in \mathcal{B}(H,K)} {P_\sigma (M_Z )} ,\bigcap\limits_{Z \in \mathcal{B}(H,K)} {R_\sigma (M_Z )} ,\bigcap\limits_{Z \in \mathcal{B}(H,K)} {C_\sigma (M_Z )} $ , where R(C) is a closed subspace, are characterized     

Fourth‐order compact scheme with local mesh refinement for option pricing in jump‐diffusion model

The value of a contingent claim under a jump‐diffusion process satisfies a partial integro‐differential equation. A fourth‐order compact finite difference scheme is applied to discretize the spatial variable of this equation. It is discretized in time by an implicit‐explicit method. Meanwhile, a local mesh refinement strategy is used for handling the nonsmooth payoff condition. Moreover, the numerical quadrature method is exploited to evaluate the jump integral term. It guarantees a Toeplitz‐like structure of the integral operator such that a fast algorithm is feasible. Numerical results show that this approach gives fourth‐order accuracy in space. © 2011 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 2011     

Chaotic transport of a matter-wave soliton in a biperiodically driven optical superlattice

Under the effective particle approximation, we study the temporal ratchet effect for chaotic transport of a matter-wave soliton consisting of an attractive Bose–Einstein condensate held in a quasi-one-dimensional symmetric optical superlattice with biperiodic driving. It is known that chaos can substitute for disorder in Anderson’s scenario [Wimberger S, Krug A, Buchleitner A. Phys Rev Lett 2002;89:263601] and only a higher level of disorder can induce Anderson localization for some special systems [Schwartz T, Bartal G, Fishman S, Segev M. Nature 2007;46:52], and a matter-wave soliton can transit to chaos with high or low probability in a high- or low-chaoticity region [Zhu Q, Hai W, Rong S. Phys Rev E 2009;80:016203]. Here we demonstrate that varying the driving phase to break the time reversal symmetry of the system can increase the size of the high-chaoticity region for low- and moderate-frequency regions. Consequently, the parameter region of the exponential spatial localization increases to the same size, and the low-chaoticity and delocalization region, which includes subregions of the ratchet effect and its inverse effect, correspondingly decreases. The positive dependence of the localization on the driving frequency is also revealed. The results indicate that a high-chaoticity region could replace higher disorder and assists in Anderson localization. From the results we suggest a method for controlling directed motion of a matter-wave soliton by adjusting the driving frequency and amplitude to strengthen or suppress, or even reverse, the temporal ratchet effect.     

A versatile "multiple fishhooks" approach for the study of ligand-receptor interactions using single-molecule atomic force microscopy

Despite the powerfulness of atomic force microscopy (AFM)-based single-molecule force spectroscopy in the study of ligand-receptor interactions, complicated cantilever functionalization and data interpretation have often been a great hurdle for its widespread application. Here, we present a much simplified experimental scheme by using a "multiple fishhooks" approach. In this strategy, multiple ligands are labeled on a single polymer chain, which forms complexes with receptors anchored on the substrate surface. Therefore, multiple single-bond rupture events can be captured in the same force-extension curves, similar to the widely used polyprotein approach. This method also allows nonsingle-molecule events and nonspecific interactions between cantilever and surface to be readily excluded from real data pool and greatly increases the quality and quantity of single-molecule data. The biggest advantage of our approach over the previously reported one is the choice of a naturally occurring polysaccharide, hyaluronan, the conformation of which in solution can be fine-tuned by pH, as the polymer backbone of the "multiple fishhooks" handle. Furthermore, our approach greatly simplifies the chemical synthesis of the polymer handle, allowing bioactive molecules to be easily one-step labeled on the handles in aqueous solution. We validate this strategy using the widely studied streptavidin-biotin system, and our single-molecule AFM results are in good agreement with previously reported ones. We anticipate that this novel strategy can be used as a versatile tool to study other complex and challenging ligand-receptor interactions.     

Comparative pharmacokinetics of prim-O-glucosylcimifugin and cimifugin by liquid chromatography-mass spectrometry after oral administration of Radix Saposhnikoviae extract, cimifugin monomer solution and prim-O-glucosylcimifugin monomer solution to rats

A sensitive and reliable liquid chromatography–mass spectrometry method has been developed and validated for simultaneous determination of cimifugin and prim‐O‐glucosylcimifugin in rat plasma after oral administration of Radix Saposhnikoviae (RS) extract, prim‐O‐glucosylcimifugin monomer solution and cimifugin monomer solution. Plasma samples were pretreated by protein precipitation with acetonitrile containing the internal standards puerarin and daidzein. LC separation was achieved on a Zorbax SB‐C₁₈ column (150 × 4.6 mm i.d., 5 µm) with 0.1% formic acid in water and methanol by isocratic elution. The detection was carried out in select‐ion‐monitoring mode with a positive electrospray ionization interface. The fully validated method was successfully applied to the pharmacokinetic study of the analytes in rats. A bimodal phenomenon appeared in the concentration–time curve of prim‐O‐glucosylcimifugin and cimifugin after oral administration of RS extract. Prim‐O‐glucosylcimifugin mainly transformed to cimifugin when it was absorbed into blood. Both absorption and elimination of cimifugin after oral administration of RS were longer than after administration of single cimifugin. The pharmacokinetic parameters (AUC_0–t, AUC_0–∞ and t_1/2) of prim‐O‐glucosylcimifugin and cimifugin by giving cimifugin monomer solution, prim‐O‐glucosylcimifugin monomer solution and RS extract had significant differences (P < 0.05). Copyright © 2012 John Wiley & Sons, Ltd.