High‐throughput data dimension reduction via seeded canonical correlation analysis

Canonical correlation analysis (CCA) is one of popular statistical methodologies in multivariate analysis, especially, in studying relation of two sets of variables. However, if sample sizes are smaller than the maximum of the dimensions of two sets of variables, it is not plausible to construct canonical coefficient matrices due to failure of inverting sample covariance matrices. In this article, we develop a two step procedure of CCA implemented in such situation. For this, seeded dimension reduction is adapted into CCA. Numerical studies confirm the approach, and two real data analyses are presented. Copyright © 2014 John Wiley & Sons, Ltd.     

两种含大吸电子取代基的SnR_2Cl_2化合物的合成和晶体结构

以SnCl4和2,4,6-(CF3)3C6H2Li、2,6-(CF3)2C6H3Li为原料合成了两种含大吸电子取代基的化合物Sn[2,4,6-(CF3)3C6H2]2Cl2(缩写为SnAr2Cl2)和Sn[2,6-(CF3)2C6H3]2Cl2(缩写为Sn Ar′2Cl2),利用X射线衍射仪和核磁共振谱仪(19F NMR)表征了产物SnAr2Cl2和SnAr′2Cl2的晶体结构.     

PICVib: An accurate,fast, and simple procedure to investigate selected vibrational modes at high theoretical levels

A new approach Procedure for Investigating Categories of Vibrations (PICVib) for estimating vibrational frequencies of selected modes using only the structure and energy calculations at a more demanding computational level is presented and explored. The PICVib has an excellent performance at only a small fraction of the computational demand required for a complete analytical calculation. The errors are smaller than ca. 0.5% when DFT functionals are combined with high level ab initio methods. The approach is general because it can use any quantum chemical program and electronic structure method. It is very robust because it was validated for a wide range of frequency values (ca. 20–4800 cm^–1) and systems: XH₃ (D_3h) with X = B, Al, Ga, N, P, As, O, S, and Se, YH₄ (D_4h) with Y = C, Si, and Ge, conformers of RDX, S_N2 and E2 reactions, [W(dppe)₂(NNC₅H₁₀)] complex, carbon nanotubes, and hydrogen‐bonded complexes including guanine‐cytosine pair. © 2012 Wiley Periodicals, Inc.     

Integrating open‐source software applications to build molecular dynamics systems

Three open‐source applications, NanoEngineer‐1, packmol, and mis2lmp are integrated using an open‐source file format to quickly create molecular dynamics (MD) cells for simulation. The three software applications collectively make up the open‐source software (OSS) suite known as MD Studio (MDS). The software is validated through software engineering practices and is verified through simulation of the diglycidyl ether of bisphenol‐a and isophorone diamine (DGEBA/IPD) system. Multiple simulations are run using the MDS software to create MD cells, and the data generated are used to calculate density, bulk modulus, and glass transition temperature of the DGEBA/IPD system. Simulation results compare well with published experimental and numerical results. The MDS software prototype confirms that OSS applications can be analyzed against real‐world research requirements and integrated to create a new capability. © 2014 Wiley Periodicals, Inc.     

Cell Membrane-camouflaged Multi-functional Dendritic Large Pore Mesoporous Silica Nanoparticles for Combined Photothermal Therapy and Radiotherapy of Cancer

Combining photothermal therapy and radiotherapy(PTT-RT) with reducing tumor hypoxia acts as an important antitumor modality. However, it is a great challenge to realize photothermal therapy, radiotherapy and exogenous oxygen supply in one nanosystem. To realize a combination of the three functions, we fabricated a red blood cell membrane(RBCm)-camouflaged, red blood cell content(RBCc) and the copper sulfide(CuS) co-loaded dendritic large pore mesoporous silica nanoparticle(DLMSN/CuS/RBCc/ RBCm). The cell membrane coating endowed the nanoparticles with good stability in the physiological environment, and CuS allowed the nanoparticle exhibiting good photothermal and radiosensitization properties. RBCc loaded nanoparticle DLMSN/CuS/RBCc enhanced superior anti-tumor effect than DLMSN/CuS during combined PTT-RT therapy because the introduction of RBCc increased the exogenous oxygen supply. The in vitro study further demonstrated that the combination of photothermal therapy and radiotherapy induced superior antitumor efficacy than single therapy. Our work thus presents a unique multifunctional nanoscale platform favorable for combined PTT and RT.     

大口径离轴凸非球面系统拼接检验技术

针对大口径离轴凸非球面面形检测的困难,本文将光学系统波像差检验技术与子孔径拼接干涉技术相结合,提出了凸非球面系统拼接检测方法。对该方法的基本原理和具体实现过程进行了分析和研究,并建立了合理的子孔径拼接数学模型。当离轴三反光学系统的主镜和三镜加工完成以后,对整个系统进行装调和测试,并依次测定光学系统各视场的波像差分布,通过综合优化子孔径拼接算法和全口径面形数据插值可以求解得到大口径非球面全口径的面形信息,从而为非球面后续加工和系统的装调提供了依据和保障。结合工程实例,对一口径为287 mm×115 mm的离轴非球面次镜进行了系统拼接测试和加工,经过两个周期的加工和测试,其面形分布的RMS值接近1/30λ(λ=632.8 nm)。     

Theoretical analysis of the mode coupling induced by heat of large-pitch micro-structured fibers

In this paper,a theoretical model to analyze the mode coupling induced by heat,when the fiber amplifier works at high power configuration,is proposed.The model mainly takes into consideration the mode field change due to the thermally induced refractive index change and the coupling between modes.A method to predict the largest average output power of fiber is also proposed according to the mode coupling theory.The largest average output power of a large pitch fiber with a core diameter of 190 μm and an available pulse energy of 100 mJ is predicted to be 540 W,which is the highest in large mode field fibers.     

Les cyclodextrines a large cycle : synthèse, purification et applications

The large ring cyclodextrins (with more than 8 glucose units) existence was first described in the 1950s. Because of their hard purification and low yield, these molecules were little studied until recently. Since large ring cyclodextrins have unique structures compared to α-, β- and γ-cyclodextrin, they could offer new opportunities for specific host-guest complex and thus enlarge the area of cyclodextrin applications. This paper gives a literature survey regarding the synthesis, the purification and the applications of cyclodextrins containing more than eight glucose units.     

Biotransformation and metabolic profile of anemoside B4 with rat small and large intestine microflora by ultra‐performance liquid chromatography–quadrupole time‐of‐flight tandem mass spectrometry

Pulsatilla chinensis (Bunge) Regel is commonly used in Asia, and anemoside B4 (AB4) is its major saponin, with diverse pharmaceutical effects. Previous studies showed that intestinal flora plays an important role in the metabolism of herbs administered orally. In this study, the metabolic profile of AB4 with microflora in rat small and large intestines in vitro was investigated. Gut microflora was collected from different intestinal segments and anaerobically incubated with AB4 at 37°C for 24, 48, 72 and 96 h, respectively. A total of 10 metabolites were detected and identified by ultra‐ performance liquid chromatography/quadrupole time‐of‐flight mass spectrometry, involving the products of oxygenation and deglycosylation reactions. Gut microflora in the large intestine generated more comprehensive metabolic pathways, which appears to be attributable to the wider range of bacterial types and numbers of bacteria. Human cancer cell lines SMMC‐7721, Hela and MCF‐7 were treated with metabolite pools by MTT assay, together with M6 as the greatest deglycosylation product. As a result, M6 exhibited a reduction in cell viability of SMMC‐7721 with an IC₅₀ value of 22.28 ± 1.26 μg/mL. The present study provided scientific evidence for AB4 metabolism in small and large intestines, which is helpful to reveal the active forms of AB4 in vivo .     

THEORY OF DIELECTRIC ELASTOMERS

In response to a stimulus, a soft material deforms, and the deformation provides a function. We call such a material a soft active material （SAM）. This review focuses on one class of soft active materials： dielectric elastomers. When a membrane of a dielectric elastomer is subject to a voltage through its thickness, the membrane reduces thickness and expands area, possibly straining over 100%. The dielectric elastomers are being developed as transducers for broad applications, including soft robots, adaptive optics, Braille displays, and electric generators. This paper reviews the theory of dielectric elastomers, developed within continuum mechanics and thermodynamics, and motivated by molecular pictures and empirical observations. The theory couples large deformation and electric potential, and describes nonlinear and nonequilibrium behavior, such as electromechanical instability and viscoelasticity. The theory enables the finite element method to simulate transducers of realistic configurations, predicts the efficiency of electromechanical energy conversion, and suggests alternative routes to achieve giant voltage-induced deformation. It is hoped that the theory will aid in the creation of materials and devices.