Weighted two-band target entropy minimization for the reconstruction of pure component mass spectra: Simulation studies and the application to real systems

A method is proposed, on the basis of a recently developed algorithm--Band Target Entropy Minimization (BTEM)--to reconstruct mass spectra of pure components from mixture spectra. This method is particular useful in dealing with spectral data with discrete features (like mass spectra). Compared to the original BTEM, which has been applied to differentiable spectroscopies such as Fourier-transfer infrared spectroscopy (FTIR), ultraviolet (UV), Raman, and nuclear magnetic resonance (NMR), the latest modifications were obtained through: (1) Reformulating the objective function using the peak heights instead of their derivatives; (2) weighting the abstract vector VT to reduce the effect of noise; (3) using a two-peak targeting strategy (tBTEM) to deal with strongly overlapping peaks; and (4) using exhaustive search to locate all the component spectra. A set of 50 multi-component mass spectra was generated from ten reference experimental pure component spectra. Many of the compounds chosen have common MS fragments and therefore, many of the pure component spectra have considerable intensity in same data channels. In addition, a set of MS spectra from a real system with four components was used to examine the newly developed algorithm. Successful reconstruction of the ten component spectra of the simulated system and the four component spectra of the real system was rapidly achieved using the new tBTEM algorithm. The advantages of the new algorithm and its implication for rapid system identification of unknown mixtures are readily apparent.     

热致液晶共聚酯／Nylon－1010共混物的研究

利用偏光显微镜（ＰＬＭ），差示扫描量热计及广角Ｘ－射线衍射等手段研究了热致液晶共聚酯／Ｎｙｌｏｎ－１０１０共混体系．发现当热致液晶共聚酯（ＨＴＨ１０）含量达到３０％时共混物微结构与纯ＨＴＨ１０相似．尼龙－１０１０的结晶度先是随ＨＴＨ１０含量增加而增加，随后又随之下降，但其结晶温度却随ＨＴＨ１０加入而单调下降，共混物的熔融热焓△Ｈｍ在ＨＴＨ１０含量为３０％时与计算值有较大的偏差，广角Ｘ－射线衍射结果表明，此时共混物结构发生了较为明显的变化，两组份之间在此时存在一定的相互作用．     

过渡金属L丙氨酸席夫碱配合物的合成及其抗O_2~(.-)性能

合成了Ｌ－丙氨酸缩邻香草醛席夫碱及其过渡金属Ｃｕ（Ⅱ）、Ｃｏ（Ⅱ）、Ｎｉ（Ⅱ）、Ｚｎ（Ⅱ）、Ｃｄ（Ⅱ）和Ｆｅ（Ⅲ）等的配合物．通过元素分析、摩尔电导、红外光谱、电子光谱、热分析及顺磁共振波谱等手段对它们进行了表征，并探讨了它们对Ｏ·－２的清除作用     

氟电极测定铝的新方法——Apple Ⅱ-ISE智能离子计的应用

本文提出一种氟电极测铝的新方法,即二次回归校正曲线法及分段抛物插值法。由于汇集了1.该法依据的数学模型与实验数据相符;2.AppleⅡ-ISE智能离子计具有较强的数据处理功能;3.氟电极性能良好等三个特点,故本法准确可靠,快速方便,具有一定理论意义和较大实用价值。     

Two-dimensional vermiculite separator for lithium sulfur batteries

A lamellar vermiculite separator assembled with exfoliation vermiculites is developed for lithium sulfur batteries. The vermiculite separator can simultaneously suppress the parasitic reactions induced by polysulfide intermediate shuttle, and prevent the short circuit by potential lithium dendrite penetration with the ultrahigh Young's modulus.     

毛细管电泳法分离联萘酚对映体

利用新的手性选择剂苄基氯化辛可宁，在非水相中成功地分离了联萘酚的对映体，并对分离的机理作了初步地探讨。     

Prediction of lattice constant in perovskites of GdFeO3 structure

Lattice constants in GdFeO₃-type ABO₃ perovskites are correlated to their constituent elemental properties by using linear regression (LR) and artificial neural networks (ANN) techniques and a sample set of 157 known GdFeO₃-type ABO₃ perovskites. LR models are first obtained using two elemental ionic radii only and ANN models, using five elemental properties; ionic radii, electronegativities of cation A and B, and the valence of ion A, are further developed to improve the model predictability, which reaches an error limits of less than 2%. It is shown that lattice constants of these compounds only roughly correlate to their ionic radii, and for a good prediction model 3 more elemental properties (electronegativity and valence) are necessary. In new materials research, where lattice constant is one of the key design target, the developed LR and ANN models may be used to screen and shortlist promising perovskites from a large pool of all possible candidates. These selected compounds may undergo further test using relatively more expensive experiments or quantum mechanics computations.     

Connectivity keeping stars or double-stars in 2-connected graphs

In Mader (2010), Mader conjectured that for every positive integer $k$ and every finite tree $T$ with order $m$, every $k$-connected, finite graph $G$ with $\delta \left(G\right)\ge ?\frac{3}{2}k?+m?1$ contains a subtree $T^{\prime }$ isomorphic to $T$ such that $G?V\left(T^{\prime }\right)$ is $k$-connected. In the same paper, Mader proved that the conjecture is true when $T$ is a path. Diwan and Tholiya (2009) verified the conjecture when $k=1$. In this paper, we will prove that Mader’s conjecture is true when $T$ is a star or double-star and $k=2$.