向后迭代区间选择算法及其在近红外光谱模型转移中的应用

近红外光谱（NIR）具有快速、无损、操作方便的特点,故广泛用于食品分析。作为一种间接的分析技术,NIR需要建立光谱与待测浓度之间的统计模型来实现检测。故模型的维护有助于保证NIR的预测准确性。在外界条件发生变化的情况下,诸如样品性状的改变、仪器对理化指标函数关系的变化、湿度和温度等环境因素的改变,会导致相同样品的光谱信号发生偏移,进而使得原有模型的预测精度下降。此时,如果重新建模,虽然可以解决光谱偏移对建模的影响,但是重新建模将耗费大量的人力物力。对此,模型转移可以在避免重新建模的情况下,校正光谱的偏移,进而提高模型预测精度。通常模型转移算法多用全光谱进行模型转移,这种方法计算量较大,且不能找到合适的有化学意义的波段。故提出一种基于模型转移中的变量选择方法：向后迭代区间选择法（IIBS）,通过计算主光谱（用于建模的那组光谱）和从光谱（发生偏移,需要通过模型转移算法将其校正的光谱）中,变量区间的重要性信息（回归系数（β）、残差向量（Res）以及变量重要性投影（VIP））。进而通过计算该区间变量重要性信息的几何平均数,并以此作为该区间的区间重要性指标。接着根据区间的重要性,删除重要性信息较小的变量区间。然后对主光谱和从光谱重复迭代上述过程：计算变量的重要性信息,计算区间的重要性信息,删除重要性信息较小的区间。最后,比较不同的主光谱和从光谱区间组合的验证均方根误差（RMSEV）,选择RMSEV最小的主光谱和从光谱区间作为最优区间。玉米、小麦两套NIR数据测试了该算法。结果显示,与全波段相比,β,Res以及VIP均可以从主光谱和从光谱中选择较少的,有化学意义的区间,提高模型转移的精度。在比较不同变量重要性向量方面,基于β的变量选择算法,模型转移的计算误差较小。     

Niclosamide Is Active In Vitro against Mycetoma Pathogens

Redox-active drugs are the mainstay of parasite chemotherapy. To assess their repurposing potential for eumycetoma, we have tested a set of nitroheterocycles and peroxides in vitro against two isolates of Madurella mycetomatis, the main causative agent of eumycetoma in Sudan. All the tested compounds were inactive except for niclosamide, which had minimal inhibitory concentrations of around 1 µg/mL. Further tests with niclosamide and niclosamide ethanolamine demonstrated in vitro activity not only against M. mycetomatis but also against Actinomadura spp., causative agents of actinomycetoma, with minimal inhibitory concentrations below 1 µg/mL. The experimental compound MMV665807, a related salicylanilide without a nitro group, was as active as niclosamide, indicating that the antimycetomal action of niclosamide is independent of its redox chemistry (which is in agreement with the complete lack of activity in all other nitroheterocyclic drugs tested). Based on these results, we propose to further evaluate the salicylanilides, niclosamide in particular, as drug repurposing candidates for mycetoma.     

Rotational analysis of the v 2 + v 6 ±1, v 5 ∓1 + v 6 ∓1 and v 5 ∓1 + v 6 ±1 interacting infrared bands of methyl bromide

The rotational analysis of the infrared absorption spectrum of CH₃ ⁷⁹Br and CH₃ ⁸¹Br between 2150 and 2510 cm^-1 was performed on a Fourier transform spectrum with a resolution of 0·007 cm^-1. The bands v ₂ + v ₆(E) and v ₅ + v ₆(A ₁ + A ₂ + E) occur in this region, giving rise to several perturbations as in the corresponding system of methyl chloride [3]. Forbidden transitions, observed in correspondence of the level crossing of the x-y Coriolis coupling between v ₂ + v ₆ and v ₅ + v ₆(E), enabled us to estimate the value of A″ - 225D″_K at 5·16186 cm^-1 for CH₃ ⁷⁹Br and 5·16173 cm^-1 for CH₃ ⁸¹Br. The parallel system of v ₅ + v ₆ exhibits a perpendicular structure, and an l-type resonance couples those levels of the parallel and perpendicular components of v ₅ + v ₆ involved in transitions from the K″ = 0 levels of the ground state. The ^QQ ₀ branches of the A ₂ component of v ₅ + v ₆, made active by this resonance, are observed for both isotopic species.     

Comparison of subwavelength focusing properties of diffraction and Fresnel zone plate plasmonic planar lenses

The subwavelength focusing properties of diffractive plasmonic planar lenses (DPLs) and Fresnel zone plate plasmonic planar lenses (FZPs) have been compared in this paper. To that end, we use the same lens material, incident wavelength, thickness and focal length for comparison. Both DPLs and FZPs consist of central circular slits surrounded by transparent and opaque zones and can get clear focusing performances. By using the rigorous electromagnetic numerical method, the fields in the focal region are analyzed in detail, and our results demonstrate that FZP can generate higher transmission efficiency, and higher peak field intensity at the focal plane. Focusing polarization properties of the lens illuminated by linearly polarized state, are calculated and analyzed also. The numerical results show that both the DPL and the FZP produce asymmetrical focal spot distributions with a low f-number. To the FZP, the full-width at half-maximum (FWHM) varies from 256 nm (along y-axis) to 516 nm(along x-axis) and to the DPL, the FWHM varies from 256 nm(along y-axis) to 580 nm(along x-axis), respectively. But for a high f-number, the asymmetrical performance of the focal spot will be reduced due to complicated electromagnetical field interferences and micro waveguide effect. Otherwise, the DPL can get a higher depolarization effect than the FZP does.     

Bi2ZnOB2O6单晶偏振拉曼光谱

本文通过分析不同几何配置下的偏振拉曼光谱对非线性光学晶体的晶格振动模式进行了研究. 首先根据因子群分析,将晶体的振动模按晶体对称群的不可约表示进行分类,其次测量了晶体在10–1600 cm^-1范围内,不同几何配置下的偏振拉曼光谱,并在此基础上指认了晶体的晶格振动模式. 300 cm^-1以下的振动峰,归结为晶体的外振动,来自[BiO₆],[ZnO₄],[BO₄]和[BO₃]原子基团的平动和转动;300cm^-1以上为晶体的内振动,主要与Bi-O,和Zn-O键振动有关. 晶体拉曼光谱中最高振动频率达到1407 cm^-1,被指认为[BO₃]三角形中B-O键的伸缩振动,体现了[BO₃]基团中高的电子非局域化程度. 关键词： 2ZnOB₂O₆单晶')" href="#">Bi₂ZnOB₂O₆单晶 偏振拉曼光谱 振动模式     

行波堆深燃耗的计算特点

行波堆属于新概念堆型,卸料燃耗深度可达400 GWd/tHM,是现有快堆的3~4倍、压水堆的6~8倍,较高的卸料燃耗深度对堆芯物理分析工具计算正确性提出挑战。基于此,以KYLIN-1程序为基础,从能谱、裂变产物核素重要性、燃耗计算误差累积等方面探究行波堆深燃耗计算特点。对典型行波堆六角形组件分析结果表明：低富集度铀组件寿期初、末能谱差别较大,采用单一权重谱制备的多群截面库用于其燃耗计算时,无限增殖系数偏差较大;为保证行波堆深燃耗计算的正确性,燃耗链应包含重要的70种裂变产物核素;行波堆深燃耗计算时,由于燃耗步增多累积的误差较小,无限增殖系数偏差每燃耗步约为0.001%。     

强电磁脉冲上升时间对RS触发器损伤阈值仿真分析

对RS触发器中金属-氧化物-半导体场效应管（MOSFET）的烧毁作用进行研究,通过仿真分析在不同入射端口、不同上升时间的条件下RS触发器的损伤阈值,结合其内部温度分布图完成失效机理分析,进而得出对于上升时间长的强电磁脉冲,需要更高的峰值场强、更长的时间才能将RS触发器烧毁。     

Anodic TiO2 Nanotube Layers for Wastewater and Air Treatments: Assessment of Performance Using Sulfamethoxazole Degradation and N2O Reduction

The preparation of anodic TiO₂ nanotube layers has been performed using electrochemical anodization of Ti foil for 4 h at different voltages (from 0 V to 80 V). In addition, a TiO₂ thin layer has been also prepared using the sol–gel method. All the photocatalysts have been characterized by XRD, SEM, and DRS to investigate the crystalline phase composition, the surface morphology, and the optical properties, respectively. The performance of the photocatalyst has been assessed in versatile photocatalytic reactions including the reduction of N₂O gas and the oxidation of aqueous sulfamethoxazole. Due to their high specific surface area and excellent charge carriers transport, anodic TiO₂ nanotube layers have exhibited the highest N₂O conversion rate (up to 10% after 22 h) and the highest degradation extent of sulfamethoxazole (about 65% after 4 h) under UVA light. The degradation mechanism of sulfamethoxazole has been investigated by analyzing its transformation products by LC-MS and the predominant role of hydroxyl radicals has been confirmed. Finally, the efficiency of the anodic TiO₂ nanotube layer has been tested in real wastewater reaching up to 45% of sulfamethoxazole degradation after 4 h.     

Cannabidiol as Self-Assembly Inducer for Anticancer Drug-Based Nanoparticles

Cannabidiol (CBD) is a biologically active compound present in the plants of the Cannabis family, used as anticonvulsant, anti-inflammatory, anti-anxiety, and more recently, anticancer drug. In this work, its use as a new self-assembly inducer in the formation of nanoparticles is validated. The target conjugates are characterized by the presence of different anticancer drugs (namely N-desacetyl thiocolchicine, podophyllotoxin, and paclitaxel) connected to CBD through a linker able to improve drug release. These nanoparticles are formed via solvent displacement method, resulting in monodisperse and stable structures having hydrodynamic diameters ranging from 160 to 400 nm. Their biological activity is evaluated on three human tumor cell lines (MSTO-211H, HT-29, and HepG2), obtaining GI₅₀ values in the low micromolar range. Further biological assays were carried out on MSTO-211H cells for the most effective NP 8B, confirming the involvement of paclitaxel in cytotoxicity and cell death mechanism     

Regulating the assembly and expansion of the silver cluster from the Ag37 to Ag46 nanowheel driven by heteroanions

Precise control over the shape and size of metal nanoclusters through anion template-driven self-assembly is one of the key scientific goals in the nanocluster community, however, it is still not understood comprehensively. In this work, we report the controllable synthesis and atomically precise structures of silver nanowheels Ag37 and Ag46, using homo (Cl⁻ ions) and heteroanion (Cl⁻ and CrO₄²⁻ ions) template strategies, along with macrocyclic p-phenyl-thiacalix[4]arene and small ⁱPrS⁻ ligands. Structural analyses revealed that in Ag37, Cl⁻ ions serve as both local and global templates, whereas CrO₄²⁻ ions function as local and Cl⁻ ions as global templates in Ag46, resulting in a pentagonal nanowheel (Ag37) and a hexagonal (Ag46) nanowheel. The larger ionic size and more negative charges of CrO₄²⁻ ions than Cl⁻ ions offer more coordination sites for the silver atoms and are believed to be the key factors that drive the nanowheel core to expand significantly. Also, by taking advantage of the deep cavity of thiacalix[4]arene with an extended phenyl group, Ag46 has been used as a host material for dye adsorption depending on the charge and size of organic dyes. The successful use of heteroanions to control the expansion of well-defined silver nanowheels fills the knowledge gap in understanding the directing role of heteroanions in dictating the shape and size of nanoclusters at the atomic level.

A heteroanion self-assembly strategy for regulating the shape and expanding the size of the silver cluster from Ag₃₇ to Ag₄₆ with a macrocyclic (p-phenyl-thiacalix[4]arene) ligand has been presented.