手性锌卟啉对咪唑类客体分子识别的构象研究

Chiral recognition is an attractive subject in the area of host-guest chemistry. Conformation study is performed to understand chiral recognition of zinc(Ⅱ) porphyrin with imidazole derivatives on a molecular level. The molecular recognition of three novel chiral zinc porphyrin(1-3) with four types of imidazole derivatives was studied. The conformation searching of this host-guest system was studied by using simulated annealing method on the basis of Tripos force field. The different minimal energy conformation of imidazole combind with porphyrin was studied. The quantum chemistry calculation was performed to calculate the single-point energies of the host-guest system. The minimal energy conformation of ZnT(o-BocAla)APP (3)-Im showed that Im attaching from the single-side chain of the host had the reasonable configuration than that from the three-side chain. The former also had the lower energy than the latter. And the quantum chemistry calculation results of orbital energy, ΔE_L-H, and atomic net charge revealed the same way. The results illumate that combination oriention of the host-guest system is the single chain of the hosts.     

环糊精-六次甲基四胺超分子络合物电化学研究及应用

在0.05 mol/L KCl底液中,β-环糊精(β-CD)-六次甲基四胺超分子络合物在2.5次微分极谱仪上于-0.78V(vs.SCE)处产生吸附还原波,峰形对称且稳定,其峰电流与六次甲基四胺浓度在4.0×10-4-1.0×10～mol/L之间呈良好线性关系;检出限为1.5×10-4mol/L。应用该法测定了有机工业产品六次甲基四胺,并与传统方法进行了比较,结果令人满意。对超分子络合物电化学性质及分子识别机理进行了探讨。     

Ion Recognition and Analytical Application of a Fibroin Modified Electrode

A novel fibroin modified electrode with ion recognition was reported. The membrane with isoelectric point of pH 4.5, was modified on graphite and carbon fiber electrodes. The pH-responsive ion recognition of the modified electrode was investigated by use of some neurocompounds. The fibroin carbon fiber electrode has been used for in-vivo determination.     

基于5-芳基乙内酰脲类化合物的CoMFA和HQSAR研究

用CoMFA和HQSAR两种QSAR方法研究了50个乙内酰脲类分子的定量构效关系.本研究从构象搜索所得的低能结构出发构建化合物分子的构象, 建立CoMFA模型,并进行了全空间搜索. HQSAR本质上是一种二维的QSAR方法,与CoMFA方法相比,该方法在数据处理方面,比CoMFA方法快捷,并且可重复性好.两种方法均得到了较好分析结果, CoMFA的交叉验证相关系数q2 值为0.815, HQSAR的q2值为0.893.这些方程有力地说明了该类分子在(R,R)-N-3,5-dinitrobenzoyl-1,2-diamine型手性固定相上拆分过程中的影响因素,对今后类似拆分的实验研究提供了理论支持.     

新型两亲性混配钌配合物的合成及其对Hg2+的选择性“肉眼”识别

采用与文献不同的路线合成了4,4′-二(p-甲基苯基)-2,2′-二联吡啶,与文献结果相比,总收率由4.0%提高至15.3%.该化合物和4,4′-二羧基-2,2′-二联吡啶组成混合配体与金属钌配位,合成了两亲性、混配型配合物cis-N,N-4,4′-二(p-甲基)苯基-2,2′-二联吡啶-N,N-4,4′-二羧基-2,2′-二联吡啶-N,N-二异硫氰钌配合物,并用IR,UV-Vis,NMR和Maldi-TOF等手段进行表征.将该两亲性混配钌配合物首次用于对Hg2+的识别中,发现此配合物对Hg2+表现出灵敏的选择性“肉眼”识别:在DMF/乙醇溶液(体积比1∶9)中加入Hg2+后,MLCT态吸收由530nm蓝移到485nm.该配合物与Hg2+以1∶1(摩尔比)结合,检测限可低至0.5×10-6mol/L.     

基因识别及其算法研究

针对基因识别问题,基于DNA序列的3周期这一性质,首先给出了DNA序列功率和信噪比的快速算法并讨论了不同物种基因类型的阈值确定方法;在此基础上,建立了基于背景噪声抑制和频谱平滑的SNR频谱预处理模型,经过预处理后的频谱不仅大幅度抑制了背景噪声,同时保留了SNR频谱的模式特征.在编码序列识别上,对经典的EPND预测算法进行了改进,使用改进的EPND算法对经过预处理后频谱进行基因识别,实验结果显示这种基因识别模型具有优异的基因识别性能,比传统直接使用基于滑动窗口DFT的EPND识别算法在敏感度、特异性等评价指标上提高了2%-12%左右.     

Influences of aerodynamic loads on hunting stability of high-speed railway vehicles and parameter studies

The influences of steady aerodynamic loads on hunting stability of high-speed railway vehicles were investigated in this study.A mechanism is suggested to explain the change of hunting behavior due to actions of aerodynamic loads：the aerodynamic loads can change the position of vehicle system（consequently the contact relations）,the wheel/rail normal contact forces,the gravitational restoring forces/moments and the creep forces/moments.A mathematical model for hunting stability incorporating such influences was developed.A computer program capable of incorporating the effects of aerodynamic loads based on the model was written,and the critical speeds were calculated using this program.The dependences of linear and nonlinear critical speeds on suspension parameters considering aerodynamic loads were analyzed by using the orthogonal test method,the results were also compared with the situations without aerodynamic loads.It is shown that the most dominant factors a ff ecting linear and nonlinear critical speeds are different whether the aerodynamic loads considered or not.The damping of yaw damper is the most dominant influencing factor for linear critical speeds,while the damping of lateral damper is most dominant for nonlinear ones.When the influences of aerodynamic loads are considered,the linear critical speeds decrease with the rise of cross wind velocity,whereas it is not the case for the nonlinear critical speeds.The variation trends of critical speeds with suspension parameters can be significantly changed by aerodynamic loads.Combined actions of aerodynamic loads and suspension parameters also a ff ect the critical speeds.The effects of such joint action are more obvious for nonlinear critical speeds.     

面向鲁棒自动语音识别的一致性自监督学习方法

提出了一种基于一致性自监督学习的鲁棒自动语音识别方法。该方法通过使用语音信号仿真技术,模拟一条语音在不同声学场景下的副本;在通过自监督学习方式学习语音表征的同时,极大化一条语音在不同声学环境下对应语音表征的相似性,从而获取到与环境干扰无关的语音表征方式,提高下游语音识别模型的性能。在远讲数据集CHiME-4和会议数据集AMI上的实验表明,所提的一致性自监督学习算法能够取得相比已有的wav2vec2.0自监督学习基线算法30%以上的识别词错误率下降。这表明,所提方法是一种获取噪声无关语音表征、提升鲁棒语音识别性能的有效方法。