关于统计学中一个新兴化学分支学科的建立、定义和教育

本文追溯了统计学发展、建立中的大事, 陈述了它的定义及其化学分支发展、建立的梗概; 鉴于化学界对该新兴化学分支学科的名称长期存在争议, 提出了以化学统计学而不以化学计量学为该学科名称的理由, 把化学统计学定义为一个研究有关数据的收集或产生、描述、分析、综合和解释, 以获得新化学知识或信息的学科; 阐明了许多公认属于统计学的方法, 如显著性检验、方差分析、回归和相关, 以及一些尚未认定属于统计学的方法, 如模型建立、蒙特卡罗方法、傅立叶变换和人工神经网络, 都含有统计学5 个内涵中的一个或多个; 探讨了化学统计学家成长的模式, 认为当务之急是把化学统计学纳入化学专业的教学计划, 以培养懂统计学的化学家。     

Liquid chromatography/electrospray ionization mass spectrometry for the characterization of twenty-three flavonoids in the extract of Dalbergia odorifera

A method incorporating high-performance liquid chromatography (HPLC) with electrospray ionization and tandem mass spectrometry, with parallel analysis by HPLC with UV detection using a diode-array detector, was developed for the qualitative characterization of flavonoids in D. odorifera. Twenty-three flavonoids, including six isoflavones, six neoflavones, four isoflavanones, three flavanones, two chalcones, one isoflavanonol and one pterocarpan, were unambiguously identified by comparing their retention times, UV and MS spectra with those of authentic compounds. Furthermore, the collision-induced dissociations of the [M-H]- ions were studied to clarify the MS behavior of the different types of flavonoids. In negative ion ESI-MS all the flavonoids yielded prominent [M-H]- ions in the first order mass spectra. Fragments involving losses of CH3*, H2O, CO, C2H2O, and CO2 were observed in the MS/MS spectra. Each of the seven types of flavonoid showed characteristic MS/MS fragmentation patterns. The isoflavanones, flavanones and chalcones were observed to undergo retro-Diels-Alder fragmentations. The spectra of almost all the neoflavonoids unexpectedly exhibited only [M-H-CH3]-* radical anions as base peaks without any further fragmentation. Substitution positions also remarkably influenced the fragmentation behavior, which could assist in distinction among the flavonoid isomers. The fragmentation rules deduced here could aid in the characterization of other flavonoids of these types.     

苯并菲盘状液晶的合成、亲氟效应及分子对称性对介晶性的影响

New symmetrical and asymmetrical triphenylene-containing discotic liquid crystals with two different peripheral alkyl chains, known as sym-TP(OC6H13)3(OR)3 and asym-TP(OC6H13)3(OR)3, were synthesized. Their thermotropic liquid crystal properties were investigated through polarizing optical microscopy (POM), differential scanning calorimetry (DSC) and X-ray diffraction (XRD) analyses. The asyrranetdcal discogens are 2,6,11-rialkoxy-3,7,10-trihexyloxytriphenylenes, with the alkyl chain carbon numbers varying from 3-10, 12, and 14, while the symmetrical compounds are 2,6,10-trialkyloxy-3,7,11-trihexyloxytriphenylene. Two fluoroalkoxy substituted triphenylene discogens, 2,6,10-td(4,4,4-trifluorobutoxy)-3,7,11-trihexyloxytriphenylene and its asymmetrical isomer 2,6,11-tri(4,4,4-trifluorobutoxy)-3,7,10-trihexyloxytdphenylene were prepared. These two compounds show higher melting and clearing points than their alkoxy analogs, which implies that fluorophilic effect exists in the formation and stabilization of discotic columnar mesophase. The triphenylene derivatives TP(OC6H13)3(OR)3 with two different peripheral chains, symmetrically or asymmetrically attached on triphenylene cores, have lower melting points and clearing points than those of the higher symmetrical compounds TP(OR)6 with the same total chain carbon numbers. The mixed-chain-triphenylenes with longer alkoxy chains (n=9,10,12,14) show columnarmesophase at room temperature.     

Security Analysis of DBTRU Cryptosystem

DBTRU was proposed by Thang and Binh in 2015. As a variant of NTRU, the integer polynomial ring is replaced by two binary truncated polynomial rings GF(2)[x]/(xn+1). DBTRU has some advantages over NTRU in terms of security and performance. In this paper, we propose a polynomial-time linear algebra attack against the DBTRU cryptosystem, which can break DBTRU for all recommended parameter choices. The paper shows that the plaintext can be achieved in less than 1 s via the linear algebra attack on a single PC.     

Statistical Degree Distribution Design for Using Fountain Codes to Control the Peak-To-Average Power Ratio in an OFDM System

Utilizing fountain codes to control the peak-to-average power ratio (PAPR) is a classic scheme in Orthogonal Frequency Division Multiplexing (OFDM) wireless communication systems. However, because the robust soliton distribution (RSD) produces large-degree values, the decoding performance is severely reduced. In this paper, we design statistical degree distribution (SD) under a scenario that utilizes fountain codes to control the PAPR. The probability of the PAPR produced is combined with RSD to design PRSD, which enhances the smaller degree value produced. Subsequently, a particle swarm optimization (PSO) algorithm is used to search the optimal degree value between the binary exponential distribution (BED) and PRSD distribution according to the minimum average degree principle. Simulation results demonstrate that the proposed method outperforms other relevant degree distributions in the same controlled PAPR threshold, and the average degree value and decoding efficiency are remarkably improved.     

快点火锥壳靶内爆自发光图像数据处理

为研究快点火预压缩过程中导引锥对压缩靶丸芯部辐射对称性的影响,在神光Ⅲ原型上开展了快点火预压缩的自发光测量实验。采集了相同长度黑腔中不同类型靶丸的内爆自发光图像和不同长度黑腔中同类靶丸的内爆自发光图像,利用最小二乘椭圆拟合方法对芯部的自发光半峰值强度等高线进行椭圆拟合,通过椭圆特征来分析靶丸在最强发光时刻的压缩对称性。分析结果表明：导引锥的存在会使发光区域沿着赤道方向拉长,降低了压缩对称性;有锥靶丸在1600 m黑腔内的形变小于在1500 m和1700 m黑腔内的形变,压缩对称性可以通过调整黑腔长度来控制。     

Raman Scattering Enhancement Based on High-Pressure High-Temperature Diamonds†

Journal of Russian Laser Research - We discuss the use of high-pressure high-temperature (HPHT) diamonds for the determination of trace amounts of various Raman active substances. The amount of the...     

A composition-free parallel volume rendering method

Journal of Visualization - In the in situ visualization of large-scale simulation, if using the traditional sort-last parallel rendering method, the performance cannot be fully improved due to the...     

Computational Insights into Different Mechanisms for Ag-, Cu-, and Pd-Catalyzed Cyclopropanation of Alkenes and Sulfonyl Hydrazones

The [2+1] cycloaddition reaction of a metal carbene with an alkene can produce important cyclopropane products for synthetic intermediates, materials, and pharmaceutical applications. However, this reaction is often accompanied by side reactions, such as coupling and self-coupling, so that the yield of the cyclopropanation product of non-silver transition-metal carbenes and hindered alkenes is generally lower than 50 %. To solve this problem, the addition of a low concentration of diazo compound (decomposition of sulfonyl hydrazones) to alkenes catalyzed by either CuOAc or PdCl₂ was studied, but side reactions could still not be avoided. Interestingly, however, the yield of cyclopropanation products for such hindered alkenes were as high as 99 % with AgOTf as a catalyst. To explain this unexpected phenomenon, reaction pathways have been computed for four different catalysts by using DFT. By combining the results of these calculations with those obtained experimentally, it can be concluded that the efficiency of the silver catalyst is due to the barrierless concerted cycloaddition step and the kinetic inhibition of side reactions by a high concentration of alkene.     

Vortex lattices in a spin-orbit coupled binary Bose-Einstein condensates with dipolar interaction

International Journal of Theoretical Physics - We consider the stationary state of a spin-orbit coupled (SOC) binary Bose-Einstein condensates with dipole-dipole interaction (DDI). Our results are...