偏最小二乘法在傅里叶变换红外光谱中的应用及进展

偏最小二乘法(PLS)是一种应用非常广泛的化学计量方法,它综合了多元线性回归法(MLR)和主成分回归法(PCR)的优势,具有预测能力强和模型相对简单等优点。PLS使傅里叶变换红外光谱的应用范围不断扩大,同时算法也得到了改进和完善。文章介绍了偏最小二乘法在傅里叶变换红外光谱中的应用,对改进算法,如移动窗口PLS(MWPLS)、稳健PLS(RPLS)、加权PLS(WPLS)和非线性PLS等进行了介绍。同时,对应用PLS时数据的预处理、变量的选择、噪声的处理和非线性模型的建立进行了综述。     

1-芳基-3-邻苯二甲酰亚胺基-4-取代吡唑基单环β-内酰胺类化合物的合成

在三乙胺的作用下,将邻苯二甲酰亚胺基丙酰氯与含1-苯基-3-甲基-5-氯／苯氧基-4-吡唑基的席夫碱通过[2＋2]环加成反应生成8个单环β-内酰胺类化合物。无论用旋光的还是外消旋的丙氨酸为原料制酰氯,反应后都得到反式构型的β-内酰胺产物,这一点由^1H NMR谱及^1H-^1H COSY、NOESY、HMBC、HMQC二维核磁谱得到确证。目标化合物经元素分析、IR、^1H NMR谱确证结构。     

Staudinger环加成反应合成新型反式单环β-内酰胺类化合物

Staudinger环加成反应合成新型反式单环β-内酰胺类化合物;吡唑; Schiff碱;环加成; 单环β-内酰胺; 波谱性质     

3-(2-卓二唑啉基) - 色酮类化合物的合成研究

报道了取代的邻羟基苯乙酮(1a～1e)经Vilsmeier-Haack反应一步制得3－醛基色酮(2a～2e),2a～2e与取代的芳酰肼(3a～3c)缩合制得15个酰腙类化合物(4a～4o),4a～4o在醋酸酐作用下关环得15个3-(2-卓二唑啉基)-色酮(5a～5o),并通过元素分析,IR,^1^HNMR和MS谱数据确证了上述化合物的结构。     

干银膜离子交换玻璃平面光波导

本文采用干银膜离子交换方法,在硅酸盐玻璃表面实现Ag^ -Na^2 离子交换,形成高折射率层,制备出低损耗平面光波导,为玻璃光波导制备提供新的有效技术途径。     

A hybrid strategy to control uncertain nonlinear chaotic system

In this paper, a new method, based on firefly algorithm(FA) and extreme learning machine(ELM), is proposed to control chaos in nonlinear system. ELM is an efficient predicted and classified tool, and can match and fit nonlinear systems efficiently. Hence, mathematical model of uncertain nonlinear system is obtained indirectly. For higher fitting accuracy, a novel swarm intelligence algorithm FA is drawn in our proposed way. The main advantage is that our proposed method can remove the limitation that mathematical model must be known clearly and can be applied to unknown nonlinear chaotic system.     

弹性反冲探测分析技术在材料氦行为研究中的应用

弹性反冲探测分析技术（ERDA）对轻元素的测定具有灵敏度高、包含深度信息的优势,因此在材料氦行为研究中发挥着重要作用。镍基哈氏N合金被认为是未来熔盐堆的结构材料,氦脆是其服役性能下降的主要因素之一。利用掠入射模式的ERDA,解析了哈氏N合金样品中的氦原子浓度及其分布,但仅局限于0~175 nm深度范围内。结果表明:在800℃的退火条件下,距离样品辐照表面~33 nm深度区域内,出现了氦原子逃逸现象。更高温度的退火（1 050℃）可加剧氦原子的逃逸,但样品中仍有氦原子滞留。另外,采用透射式的ERDA,极大地扩大了对氦原子分析的深度范围,得到了纯镍薄膜在0~950 nm深度区域内的氦原子浓度分布。这表明将块体材料制备成薄膜样品,利用透射模式的ERDA,将可以得到氦原子在更大范围内的扩散、逃逸行为。Since the elastic recoil detection analysis (ERDA) technique has the advantages of high sensitivity and deep information in analyzing the light elements, it plays an important role in the study of helium behavior in materials. Helium embrittlement is one of the main reasons for the degradation of the Hastelloy N alloy, which has been considered as the promising candidate structural material for the further molten salt reactor. In this work, the profile of helium concentrationin sample of Hastelloy N alloy was analyzed by ERDA experiments applying grazing-incidence geometry. However, the result was limited within the depth range of 0~175 nm, and it shown that helium atoms escaped in the range from the irradiated surface of the sample to the depth of ~33 nm when annealing the sample at 800℃ The annealing at higher temperature (1 050℃) increased the escape of helium atoms, but a small fraction of helium atoms still trapped in the sample. In addition, the profile of helium concentration was obtained in the helium-irradiated pure nickel film in the depth range of 0~950 nm, using the ERDA experiments in transmission geometry. This indicates that the diffusion behavior of helium atoms in bulk samples can be completely obtained using the ERDA experiments in tranmission geometry if the bulk material can be prepared into a thin film sample.     

70As(β++EC)衰变到70Ge的低自旋激发态(英文)

通过70As的放射性衰变研究了70Ge的激发态,新发现能量为1 036.99,1 196.66,1 539.29和2 531.7 keV的四条新γ射线,重新确认了2 219.34 keV γ射线的跃迁位置,新确认496.74,1 295.24和1 417.24 keV这三条γ射线首次放入衰变纲图,本工作证实了1 881.67,2 325.42和2 424.41 keV γ射线的跃迁位置,建议了能量为4 243.10和5 265.81 keV的两个新能级,建立了新的衰变纲图,基于比较半衰期和γ跃迁分支比建议了一些能级的自旋-宇称。The excited states of the 70Ge nucleus are investigated in radioactive decay of the 70As. Four new transitions with 1 036.99, 1 196.66, 1 539.29 and 2 531.7 keV are found for the first time. The position of 2 219.34 keV transition are reassigned, the transition positions of 496.74, 1 295.24 and 1 417.24 keV γ-rays are assigned for the first time, and the placements of 1 881.67, 2 325.42 and 2 424.41 keV γ-rays are confirmed in the present work. Two new levels, at 4 243.10 and 5 265.81 keV excitation energy, respectively, are proposed. The decay scheme is established and for a number of levels spin-parity assignments are suggested on the basis of logft values and γ-branching ratios.     

第一性原理研究O2在CrN4掺杂石墨烯上的氢化

掺杂是调制graphene催化特性的有效方法. 掺杂的Graphene, 因其具有对氧还原反应具有较高的活性, 而作为一种新型高效质子交换膜燃料电池阴极材料. 采用包含色散力校正的第一性原理的密度泛函理论方法(DFT-D)系统的研究了O2在CrN4掺杂的Graphene上的吸附和氢化特性. 结果表明: (1) O2倾向于以side-on模式吸附在Cr顶位, 形成O-Cr-O三元环结构, 吸附能为1.75 eV; (2) O2在CrN4-Gra上更倾向于直接分解成O+O, 并进一步氢化为O+OH, 反应的限速步为O2的分解, 相应的反应势垒为0.48 eV.     

密度泛函研究不同价态金属离子与谷胱甘肽相互作用

采用密度泛函DFT/B3LYP方法,研究了在气相和生物环境内稳定存在的2种构型的还原型谷胱甘肽（GSH）与不同价态金属铬离子(Cr2+,Cr3+,Cr6+)相互作用。 金属离子的电荷越高、半径越小,与GSH结合能越大,使GSH的变形程度也越大。 金属Cr6+在气相和液相条件与GSH作用均促使了GSH的骨架断裂,末端羧基发生脱羧。 Cr3+和Cr2+与气相中性和液相两性离子结构的GSH分子相互作用均形成了9种稳定的复合物,与气相计算结果相比,考虑溶剂化效应之后,金属离子与GSH两性离子作用的结合能要比与在气相条件下中性的GSH相互作用能大大降低。