Year Discrimination of Mild Aroma Chinese Liquors Using Three-Dimensional Fluorescence Spectroscopy Combined with Parallel Factor and Neural NetworkSCIEI北大核心CSCD

Three-dimensional fluorescence spectroscopy coupled with parallel factor analysis and neural network was applied to the year discrimination of mild aroma Chinese liquors. The excitation-emission fluorescence matrices (EEMs) of 120 samples with various years were measured by FLS920 fluorescence spectrometer. The trilinear decomposition of the data array was performed and the loading scores of and the excitation-emission profiles of four components were also obtained. The scores were employed as the inputs of the BP neural networks and the PARAFAC-BP identification model was constructed. 10 samples were collected from 10, 20 and 30 years of liquors respectively, and 30 samples were selected as the test sets. The remaining 90 samples were used as the training sets to build the training model. The year prediction of unknown samples was also carried out, and the prediction accuracy was 90%, 100% and 100%, respectively. Meanwhile, the discrimination analysis method and the multi way partial least squares discriminant analysis were compared, namely PARAFAC-BP and NPLS-DA. The results indicated that parallel factor combined with the neural network (PARAFAC-BP) has higher prediction accuracy. The proposed method can effectively extract the spectral characteristics, and also reduce the dimension of the input variables of neural network. A good year discrimination result was finally achieved.     

弛豫对光磁共振实验的影响

研究了弛豫对光磁共振实验的影响,弛豫过程影响粒子的分布,进而影响光抽运信号以及光磁共振信号的观测,但是对g因子的测量几乎没有影响。本文的研究结果将会加深对光磁共振实验及仪器工作原理的认识。     

TNF-α、IL-6、IL-8在Modic I型改变腰椎终板与椎间盘髓核中的表达及关系研究

目的 探讨腰椎Modic I型改变的腰椎终板与椎间盘髓核中TNF-α、IL-6、IL-8 的相关性。方法 收集30 例因下腰痛入院手术治疗并行腰椎MRI 检查确认为腰椎Modic I型改变患者的术中病灶椎间盘标本,进行免疫组化检测,并观察椎间盘组织病理变化及炎症因子的表达,IL-6、IL-8 相对表达水平以相对表达量△Ct 或（2-△Ct×104）进行分析。结果 Modic I型终板中TNF-α表达水平（9.2±0.7）高于髓核（7.2±0.5）,差异有统计学意义（P＜0.05）;髓核中△Ct IL-6、△Ct IL-8 相对表达量（6.34±1.82、10.62±1.88）高于终板（4.07±1.86、5.92±1.31）,差异均有统计学意义（均P＜0.05）。结论 Modic I型终板中TNF-α、IL-6、IL-8的表达水平明显高于髓核,其引起下腰痛的原因主要为终板的炎症改变。     

Synthesis,Crystal Structure and Anticoagulant Activity of 5-Chloro-N-[[（5S）-2-oxo-3-[4-（2- oxopyridin-1 （2H）-yl）phenyl] oxazolidin-5- yl] methyl] thiophene-2-carboxamide①

The title compound(zifaxaban 2, C20H16ClN3O4 S, Mr = 429.87) was synthesized and its crystal structure was determined by single-crystal X-ray diffraction. Zifaxaban crystallizes in monoclinic, space group P21 with a = 5.7900(12), b = 13.086(3), c = 12.889(3) A, β = 100.86(3)°, V = 959.1(3) A3, Z = 2, Dc = 1.489 g/cm3, F(000) = 444, μ = 0.342 mm-1, the final R = 0.0320 and wR = 0.0640 for 2717 observed reflections(I 2σ(I)). The absolute configuration of the stereogenic center in the title compound was confirmed to be S by single-crystal X-ray diffraction. Four existing intermolecular hydrogen bonds help to stabilize the lattice and the molecule in the lattice to adopt an L-shape conformation. Zifaxaban was slightly more active than rivaroxaban 1 in in vitro assay against human FXa and therefore is promising as a drug candidate.     

A finite element method based comparative fracture assessment of carbon black and silica filled elastomers: Reinforcing efficacy of carbonaceous fillers in flexible composites

This study is focused on numerical investigation on fracture behaviors of carbon black (CB) and silica filled elastomeric composites. Finite element analysis (FEA) in compliance with multi-specimen method is used to calculate J-integral and geometry factor of the rubber composites up to a displacement of 20 mm for single edge notch in tension (SENT) and double edge notch in tension (DENT) specimens. An empirical relationship between crack tip opening displacement (CTOD) and crack advancement is established depending on notch to width ratio (NWR). The stress contours across the notches for SENT and DENT specimens is discussed briefly. It is found that fracture propagation resistance of CB filled elastomer is 125% more than that of silica filled elastomer. Although, Silica filled elastomer have good tensile strength and crosslink density but it fails to replace carbon black in terms of fracture properties. The critical J-integral for CB filled elastomer is 18.7% and 32.2% more than silica filled elastomer for SENT and DENT specimens respectively. The effect of specimen type on various fracture properties is also explored. The factor of safety is found to be significantly more in case of CB filled elastomers making them less vulnerable to crack propagation and catastrophic failure.     

单分子电导测量技术及其影响因素

Molecular electronics is an important field for the application of nanotechnologies with an ultimate goal of building functional devices using single molecules or molecular arrays to realize the same functionality as macroscopic devices. To attain this goal, reliable techniques for measuring and manipulating electron transfer processes through single molecules are essential. There are various techniques and many environmental factors influencing single-molecule electronic conductance measurements. In this review, we first provide a detailed introduction and classification of the current well-accepted techniques in this field for measuring single-molecule conductance. All available techniques are summarized into two categories: the fixed junction technique and break junction technique. The break junction technique involves repeatedly forming and breaking molecular junctions by mechanically controlling a pair of electrodes moving into and out of contact in the presence of target molecules. Single-molecule conductance can be determined from the conductance plateaus that appear in typical conductance decay traces when molecules bind two electrodes during their separation process. In contrast, the fixed junction technique is to fix the distance between a pair of electrodes and measure the conductance fluctuations when a single molecule binds the two electrodes stochastically. Both techniques comprise different application methods and have been employed preferentially by different groups. Specific features of both techniques and their intrinsic advantages are compared and summarized in Section 4.     

Determination and comparison of agarwood from different origins by comprehensive two‐dimensional gas chromatography–quadrupole time‐of‐flight mass spectrometry

Agarwood, a species of resinous heartwood, is a precious medicinal plant and a type of rare natural spice, which is widely used in medicine, cosmetics, religious activities, and other fields. In this study, agarwood samples from eight different regions across four countries were analyzed by comprehensive two‐dimensional gas chromatography?quadrupole time‐of‐flight mass spectrometry. A total of 232 species were identified (the match factors of these compounds were above 750). The main compounds of agarwood are oxygenated sesquiterpenes and chromones. The compositions of India1 and Malaysia2 were significantly different from those of other samples, which might be attributed to the different production processes of agarwood. For further investigation, factor analysis was conducted for six agarwood samples. The results showed that the data classification possessed a regional characteristic; according to the retention time and relative content, characteristic compositions were determined by factor scores. Finally, the differences of characteristic compositions were simply analyzed, and the reasons were speculated.