Recent Trends in Multiclass Analysis of Emerging Endocrine Disrupting Contaminants (EDCs) in Drinking Water

Ingestion of water is a major route of human exposure to environmental contaminants. There have been numerous studies exploring the different compounds present in drinking water, with recent attention drawn to a new class of emerging contaminants: endocrine-disrupting compounds (EDCs). EDCs encompass a broad range of physio-chemically diverse compounds; from naturally occurring to manmade. Environmentally, EDCs are found as mixtures containing multiple classes at trace amounts. Human exposure to EDCs, even at low concentrations, is known to lead to adverse health effects. Therefore, the ability to evaluate EDC contamination with a high degree of sensitivity and accuracy is of the utmost importance. This review includes (i) discussion on the perceived and actual risks associated with EDC exposure (ii) regulatory actions that look to limit EDC contamination (iii) analytical methods, including sample preparation, instrumentation and bioassays that have been advanced and employed for multiclass EDC identification and quantitation.     

A Novel Subfamily GH13_46 of the α-Amylase Family GH13 Represented by the Cyclomaltodextrinase from Flavobacterium sp. No. 92

In the CAZy database, the α-amylase family GH13 has already been divided into 45 subfamilies, with additional subfamilies still emerging. The presented in silico study was undertaken in an effort to propose a novel GH13 subfamily represented by the experimentally characterized cyclomaltodxtrinase from Flavobacterium sp. No. 92. Although most cyclomaltodextrinases have been classified in the subfamily GH13_20. This one has not been assigned any GH13 subfamily as yet. It possesses a non-specified immunoglobulin-like domain at its N-terminus mimicking a starch-binding domain (SBD) and the segment MPDLN in its fifth conserved sequence region (CSR) typical, however, for the subfamily GH13_36. The searches through sequence databases resulted in collecting a group of 108 homologs forming a convincing cluster in the evolutionary tree, well separated from all remaining GH13 subfamilies. The members of the newly proposed subfamily share a few exclusive sequence features, such as the “aromatic” end of the CSR-II consisting of two well-conserved tyrosines with either glycine, serine, or proline in the middle or a glutamic acid succeeding the catalytic proton donor in the CSR-III. Concerning the domain N of the representative cyclomaltodextrinase, docking trials with α-, β- and γ-cyclodextrins have indicated it may represent a new type of SBD. This new GH13 subfamily has been assigned the number GH13_46.     

Development of a Protein-Rich By-Product by 23 Factorial Design: Characterization of Its Nutritional Value and Sensory Analysis

The aim of this study was the development of a cereal bar based on bee pollen (BP), honey (H), and flour by-products (peel passion fruit flour—PPFF), generating an innovative product. BP is a protein-rich ingredient and can be used in the composition of cereal bars. PPFF is a by-product rich in fibers. The formulations were developed using a 2³ factorial design with four replicates in the center point, studying the sensory analysis as a response variable. The texture and nutritional parameters were performed for the optimal formulation. BP showed ca. 15% of protein. The final formulation (10.35% BP, 6.8% PPFF, and 25% H) presented 22.2% moisture, 1.8% ash, 0.4% total fat, 3.0% fiber, 63.1% carbohydrates, and 74.0 Kcal/25 g. The sensory analysis presented valued around 7 (typical of a traditional bar). Regarding the possibility of purchasing the product, 51% of the panelists said they would probably buy the developed product. The formulated cereal bar had a similar composition as those already marketed. Moreover, it can be considered a source of fiber and is sensory acceptable. This approach opens up new opportunities for developing nutritional and functional foodstuff with improved sensorial aspects.     

Stability of Dibromo-Dipyrromethene Complexes Coordinated with B,Zn, and Cd in Solutions of Various Acidities

The spectral luminescent properties of dipyrromethenates halogenated with bromine on both ends of the long axis and coordinated using boron fluoride, zinc, or cadmium in neutral ethanol and acidified with hydrochloric acid solutions were studied. The constants of the acid–base equilibrium of the complexes in the proton-donor solvents in the ground and excited states was determined. The mechanisms of complex protonation were discussed, depending on the structure of the compounds. The electronic structures of the neutral and protonated compounds were modeled and analyzed based on the quantum-chemical method. The structures and spectral-luminescence properties were calculated using the SMD model of ethanol solvent using the TD-DFT theory with the B3LYP functional and the composite def2-SVP/def2-TZVP/def2-TZVPP_ECP basis sets, depending on the atomic number of the elements.     

SPME-GC-MS and PTR-ToF-MS Techniques for the Profiling of the Metabolomic Pattern of VOCs and GC-MS for the Determination of the Cannabinoid Content of Three Cultivars of Cannabis sativa L. Pollen

Considering the large number of volatile molecules that characterize Cannabis sativa L., adequate investigation supported by the application of robust and effective analytical methods is essential to better understand the impact of these low- and medium-molecular-weight molecules on the entire phytocomplex. This work aimed to characterize the volatile fraction of the chemical profile of three different cultivars of Cannabis sativa L. pollen, grown in Italy, which were thoroughly investigated by the application of two complementary techniques: SPME-GC-MS and PTR-ToF-MS. Furthermore, in order to provide more information on the chemical profile of the matrices under study, the cannabinoid content of the hexane extracts was also measured by GC-MS. Until now, no similar study, in terms of survey techniques applied, has been performed on C. sativa pollen. The obtained results showed a high content of volatile molecules, which differentiated the three matrices. The data relating to the content of cannabinoids were also interesting as they showed that one of the three cultivars was richer than the others. Finally, an in-depth statistical survey was performed to better compare the investigated samples and identify the molecules that most contribute to differentiating them. The findings of this study may be useful for integrating the compositional information on C. sativa L.     

同步辐射核共振振动能谱学（上）：原理篇

核共振振动能谱学(简称核振能谱)是一种以同步辐射为实验基础的新型的振动能谱学方法。与红外、拉曼等传统的振动光谱学方法相比,核振能谱在理论上和实验上具有一系列突出的特点和优越性,从而在各学科,特别是在铁基化学和铁基生物化学的研究中有着广泛的应用。文章分为上下两篇,上篇介绍核振能谱的基本概念、基本理论、实验方法和实验条件等基础内容,并以简单的四氯化铁离子([FeCl₄]－)为例,演示由原始核振能谱到振动态密度函数(PVDOS)的分析流程。在选材上,文章侧重先进性、代表性和实用性;在叙述上,考虑到非同步辐射专业研究者的阅读需要,文章突出实验科学和应用科学的内容,力求简单明了、通俗易懂。下篇将系统介绍该能谱学方法在化学与生物化学中的应用实例。     

Q波段回旋行波管宽带高平均功率输出窗设计与热分析

利用场匹配理论建立传输级联矩阵的方法对多层窗片结构输出窗进行研究,通过大量的数值计算给出Q波段回旋行波管一种新型中间风冷结构输出窗的参数,然后通过数值计算和HFSS仿真验证,该新型输出窗在46~50 GHz范围内,S11反射系数小于-20 dB。在此基础上进一步对该输出窗进行热分析,热分析表明：新型输出窗窗片中心与边缘温差与传统输出窗相比大幅下降,热应力大大减小,提高了输出窗的功率容量。回旋行波管工作在TE01模式时,新型输出窗获得的最大饱和功率容量达到90 kW,与传统输出窗相比,功率容量提高了21.8 kW。     

一种校正相位测量轮廓术量化误差的算法

为了减小相位测量轮廓术中因数字化设备内部结构的量化处理过程引起的相位量化误差,提高相位测量精度。针对相位测量精度要求较高且表面凹凸变化不大的被扫描物体提出了一种能够有效校正相位测量轮廓术量化误差的算法,测量相位中的每一个像素点利用其相邻像素点进行校正。实验结果显示,校正之后,相位量化误差标准差减小了41.38%,相位测量的精度得到了提高。     

基于数据重建的三角网格模型简化优化方法

由CT切片数据重建得到的三角网格模型常存在数据量大、狭长三角形多等问题,针对这些问题,研究了一种保持特征的高质量三角网格模型的简化优化方法。该方法分为网格简化和网格优化两个阶段。首先,采用基于曲面变化的二次误差度量计算边折叠代价,并按代价值的大小进行迭代的折叠简化,可较好地保持模型表面的特征;其次,通过二阶加权伞算子对简化模型中局部存在的狭长三角形进行优化处理,改善三角网格模型的质量。实验结果表明,该方法能够较好地保持特征区域的细节信息,并可靠地生成高质量、低几何误差的简化模型。     

高电子迁移率晶体管微波损伤仿真与实验研究

针对AlGaAs/InGaAs型高电子迁移率晶体管,利用TCAD半导体仿真工具,从器件内部空间电荷密度、电场强度、电流密度和温度分布变化分析出发,研究了从栅极注入1 GHz微波信号时器件内部的损伤过程与机理。研究表明,器件的损伤过程发生在微波信号的正半周,负半周器件处于截止状态;器件内部损伤过程与机理在不同幅值的注入微波信号下是不同的。当注入微波信号幅值较低时,器件内部峰值温度出现在栅极下方靠源极侧栅极与InGaAs沟道间,由于升温时间占整个周期的比例太小,峰值温度很难达到GaAs的熔点;但器件内部雪崩击穿产生的栅极电流比小信号下栅极泄漏电流高4个量级,栅极条在如此大的电流下很容易烧毁熔断。当注入微波信号幅值较高时,在信号正半周的下降阶段,在栅极中间偏漏极下方发生二次击穿,栅极电流出现双峰现象,器件内部峰值温度转移到栅极中间偏漏极下方,峰值温度超过GaAs熔点。利用扫描电子显微镜对微波损伤的高电子迁移率晶体管器件进行表面形貌失效分析,仿真和实验结果符合较好。