紫色球杆菌视紫红质光谱特性的机器学习研究

近年来，机器学习等人工智能技术被应用于蛋白质工程，其在蛋白质结构、功能预测、催化活性等研究中具有独特优势。在未知蛋白质结构的情况下，将蛋白质序列和功能特性与机器学习相结合，基于序列-活性关系（innovative sequence-activity relationship，ISAR）算法，将蛋白质氨基酸序列数字化，用快速傅里叶变换（fast four transform，FFT）进行预处理，再进行偏最小二乘回归建模，可在数据集较少情况下拟合得到最佳模型。通过机器学习对紫色球杆菌视紫红质（gloeobacter violaceus rhodopsin，GR）的突变体蛋白质氨基酸序列与光谱最大吸收波长进行建模，获得了最佳模型。用最佳索引LEVM760106建模得到的确定系数R² 为0.944，均方误差E为11.64。用小波变换进行的预处理，其R² 虽也约为0.944，但E大于11.64，不及FFT进行的预处理。方法较好地解决了蛋白质序列与功能特性之间的数学建模问题，在蛋白质工程中可为预测更优的突变体提供支持。     

Adaptive signal enhancement for overlapped peaks based on weighting factor selection

Peak-sharpening is an effective method for the peak position detection of overlapped spectra. However, the weighing factor parameter strongly affects the sharpening performance, and the derivative adopted in the peak-sharpening method is sensitive to noise. In this paper, an adaptive peak-sharpening method based on weighting factor selection is proposed. The relationship between the sharpening ratio and weighting factor is studied. In addition, the Savitzky–Golay filter is adopted due to its excellent noise reduction and peak shape retention abilities. First, the smoothed signal and second-order derivative signal are obtained by the Savitzky–Golay filter. Then, the parameters of the overlapped peaks are estimated for the weighting factor selection. Next, the peak position is detected by the peak-sharpening method. After that step, the estimated parameters are updated, and the above steps are iterated until the detection of the peak position converges. Finally, the converged results are considered to be the final detection results. The experimental results using a simulated dataset, a virtual mass spectra dataset and a polarography dataset show that the proposed method is effective for peak position detection.     

EAST中快离子Dα诊断光电检测系统的设计

设计了具有高时间和空间分辨率EAST 快离子D_α 的光电检测系统，它由16 路光电倍增管(PMT)和电流放大器(采用蓝宝石材料代替传统印刷板电路)构成。为了使快离子D_α (FIDA)信号在中性束注入时能从其他光源的在同一光谱范围内的谱线中检测出来，系统参数设计为整体光子-电压增益5.0×10⁹、电流放大器增益10⁶V/A、-3dB 带宽500kHz。实验结果表明，该光电检测系统可以很好的检测到快离子D_α (FIDA)信号，并有助于从D_α 光的多普勒偏移光谱推断快离子特性。     

Riemann surface of dispersion diagram of a multilayer acoustical waveguide

A Riemann surface of a dispersion diagram of a multilayer planar waveguide is studied. Structure of this surface is linked with the transient wave phenomena in the waveguide. A method is proposed to study the dispersion diagram. The method is constituted in introducing of an artificial parameter controlling the links between the layers of the waveguide. The strength of the links varies from the full isolation to the realistic physical contact. The dependence of the solution on the artificial parameter is analytical. Using this approach it is proven that the branch points of the Riemann surface can be listed as the crossing points of the branches of non-interacting layers. A numerical procedure of finding the branch points positions is described. An explanation of the types of waves corresponding to different parts of the Riemann surface of the dispersion diagram is given.     

Biomolecular Release Stimulated by Electrochemical Signals at a Very Small Potential Applied

DNA release electrochemically stimulated by applying ?10 mV on the modified electrode was studied. The release process was based on the local (interfacial) pH change produced upon H₂O₂ reduction electrocatalyzed by the immobilized microperoxidase‐11. SiO₂ nanoparticles attached to the electrode surface and functionalized with trigonelline and boronic acid species changed their electrical charge from positive to negative upon the interfacial pH change, thus allowing electrostatic adsorption of negatively charged DNA on the positive interface and then its repulsion/release from the negative interface. The loaded/released DNA molecules were labeled with a fluorescent dye to allow easy detection of the released DNA molecules. The important feature of the developed system is the controlled DNA release upon applying very small electrical potential on the modified electrode.     

Dual‐signal amplification strategy for ultrasensitive chemiluminescence detection of PDGF–BB in capillary electrophoresis

Many efforts have been made toward the achievement of high sensitivity in capillary electrophoresis coupled with chemiluminescence detection (CE‐CL). This work describes a novel dual‐signal amplification strategy for highly specific and ultrasensitive CL detection of human platelet‐derived growth factor–BB (PDGF–BB) using both aptamer and horseradish peroxidase (HRP) modified gold nanoparticles (HRP–AuNPs–aptamer) as nanoprobes in CE. Both AuNPs and HRP in the nanoprobes could amplify the CL signals in the luminol–H₂O₂ CL system, owing to the excellent catalytic behavior of AuNPs and HRP in the CL system. Meanwhile, the high affinity of aptamer modified on the AuNPs allows detection with high specificity. As proof‐of‐concept, the proposed method was employed to quantify the concentration of PDGF–BB from 0.50 to 250 fm with a detection limit of 0.21 fm. The applicability of the assay was further demonstrated in the analysis of PDGF–BB in human serum samples with acceptable accuracy and reliability. The result of this study exhibits distinct advantages, such as high sensitivity, good specificity, simplicity, and very small sample consumption. The good performances of the proposed strategy provide a powerful avenue for ultrasensitive detection of rare proteins in biological sample, showing great promise in biochemical analysis. Copyright © 2015 John Wiley & Sons, Ltd.     

Hexametaphosphate‐Capped Silica Mesoporous Nanoparticles Containing CuII Complexes for the Selective and Sensitive Optical Detection of Hydrogen Sulfide in Water

Cu^II‐macrocycle functionalized hexametaphosphate‐capped silica mesoporous nanoparticles have been prepared and used for the selective and sensitive detection of hydrogen sulfide in aqueous environments. The possibility of using different metal complexes combined with different capping anions and choice of different dyes or other sensing molecules as indicators makes this new protocol highly appealing for the preparation of new sensing systems for sulfide detection in different environments.     

Single‐Atom Gold Catalysis in the Context of Developments in Parahydrogen‐Induced Polarization

A highly isolated monoatomic gold catalyst, with single gold atoms dispersed on multiwalled carbon nanotubes (MWCNTs), has been synthesized, characterized, and tested in heterogeneous hydrogenation of 1,3‐butadiene and 1‐butyne with parahydrogen to maximize the polarization level and the contribution of the pairwise hydrogen addition route. The Au/MWCNTs catalyst was found to be active and efficient in pairwise hydrogen addition and the estimated contributions from the pairwise hydrogen addition route are at least an order of magnitude higher than those for supported metal nanoparticle catalysts. Therefore, the use of the highly isolated monoatomic catalysts is very promising for production of hyperpolarized fluids that can be used for the significant enhancement of NMR signals. A mechanism of 1,3‐butadiene hydrogenation with parahydrogen over the highly isolated monoatomic Au/MWCNTs catalyst is also proposed.     

星载海洋激光雷达最佳工作波长分析

星载激光雷达是实现海洋垂直剖面探测的有效工具,也是目前迫切需求的海洋光学遥感手段。对星载海洋激光雷达的波长参数进行评估对保证探测有效性具有重要意义。本文从探测深度和信噪比两方面分析了星载海洋激光雷达探测全球海洋的最佳波长。利用MODIS 10个波段的水体光学特性数据,估算全球海水探测深度及相应的最优波长;并根据太阳夫琅禾费暗线特性,对信号信噪比进行优化。结果表明:在探测深度方面,最优探测波长在488 nm波段的海洋占全球海洋面积的70%左右,并且全球95%以上的海域在488 nm波段的探测深度优于0.8倍的真光层深度;在信噪比方面,相对于488 nm波段,486.134 nm夫琅禾费暗线处采用0.1 nm带宽的滤光片可以将背景光强度降低70%,相应地回波信噪比整体提升了约5.0%。就全球海洋探测来说,使用486.134 nm作为探测波长可以提高探测深度,有效抑制太阳背景光,提高信噪比,因此,486.134 nm是星载海洋激光雷达的最佳工作波长。