Pseudotargeted screening and determination of constituents in Qishen granule based on compound biosynthetic correlation using UHPLC coupled with high‐resolution MS

Detection and determination of many known/unknown compounds in traditional Chinese medicines have always been challenging. To comprehensively identify compounds in Qishen granule, which is a widely prescribed herbal formula for treating chronic heart failure, a pseudotargeted screening method was proposed based on compound biosynthetic correlation using ultra high‐performance liquid chromatography coupled with high‐resolution mass spectrometry. Firstly, all possible compounds of Qishen granule were classified into nine types according to their core skeletons, and potential analogue molecular formulas were predicted according to core compound‐related biosynthetic correlations, such as methylation, hydroxylation, and glucosidation. Secondly, nine pseudocompound databases consisting of core compounds, deduced biosynthetic correlations, and predicted analogue molecular formulas were established. Then, compounds of interest were directly located by pseudotargeted screening of high resolution mass spectrometry data and further verified by target tandem mass spectrometry. As a result, 213 constituents were identified and 21 of them were determined as potential new compounds. This demonstrated that pseudotargeted screening based on compound biosynthetic correlations significantly facilitated the processing of extremely large information data and improved the efficiency of compound identification. This research provided essential data for exploration of effective substances in Qishen granule and enriched the methodology for comprehensive characterization of constituents in complex traditional Chinese medicines.     

北亚热带毛竹林林冠截留模型研究

对北亚热带毛竹林冠截留影响因素如林外降雨、透流雨强度、叶面积指数、林冠干燥度和蒸发系数等进行观测研究,构建了林冠截留模型。结果表明：当实际截留量较大时,模拟值误差大;当实际截留量小时,模拟效果较佳。为了反映林冠截留模型相对误差分布状况,按照相对误差绝对值从小到大（<5 %、5 %~10 %、10 %~20 %、>20 %）的顺序分为4段进行累加统计,得到的实际截留量分别为4512、6944、4079、1583 mm,模拟截留量分别为4482、677、3514、1161 mm,全年林冠截留相对误差为93 %,小于10 %,模拟效果较理想。     

大脑血液动力学现象中的能量编码

神经信息的编码与解码是神经科学中的核心研究内容,同时又极具挑战性.传统的编码理论都具有各自的局限性,很难从脑的全局运行方式上给出有效的理论.而由于能量是一个标量具有可叠加性,因此能量编码理论可以从神经元活动的能量特征出发来研究脑功能的全局神经编码问题,取得了一系列的研究成果.本研究以王-张神经元能量计算模型为基础,构建了一个多层次结构的神经网络,通过计算机数值模拟得到了神经网络的能量消耗和血液中葡萄糖供能的变化情况.计算结果显示,和网络的神经活动达到峰值的时间相比,血液中葡萄糖的供能达到峰值的时间延迟了约5.6s.从定量的角度再现了功能性核磁共振(fMRI)中的血液动力学现象:大脑某个脑区的神经元集群被激活以后经过5~7 s的延迟,脑血流的变化才会大幅增加.模拟结果表明先前发表的由王-张神经元模型所揭示的负能量机制在控制大脑的血液动力学现象中起着核心的作用,预测了刺激条件下大脑的能量代谢与血流之间变化的本质是由神经元在发放动作电位过程中正、负能量之间的非平衡、不匹配性质所决定的.本文的研究结果为今后进一步探究血液动力学现象的生理学机制提供了新的研究方向,在神经网络的建模与计算方面给出了一个新的视角和研究方法.      

Transition metal-catalyzed hydro-, sila-, and stannastannation of cyclopropenes: stereo- and regioselective approach toward multisubstituted cyclopropyl synthons

The first highly efficient, stereo- and regioselective palladium-catalyzed hydro-, sila-, and stannastannation of cyclopropenes to give multisubstituted cyclopropylstannanes have been developed. It was shown that the addition across the double bond of cyclopropene is generally controlled by steric factors and proceeds from the least hindered face. The directing effect of alkoxymethyl substituents in the hydrostannation reaction of 3,3-disubstituted cyclopropenes was demonstrated. This methodology represents a powerful and atom-economic approach toward a wide variety of highly substituted cyclopropylstannanes, important building blocks unavailable by other methods.     

INVESTIGATION OF MIGRATION PARAMETERS OF ELECTRON EXCITATION ENERGY IN PHOTOSYNTHETIC and ARTIFICIAL SYSTEMS

Abstract— The technique for the determination of diffusion parameters on the basis of nonlinear fluorescence quenching and excitation energy capturing by the traps is discussed. The nonstationary character of the processes of excitation capturing by traps and of singlet-singlet annihilation which occur upon the system excitation by a picosecond pulse is taken into account. The obtained values of the diffusion parameters in the artificial pigment-polymer antenna system (the diffusion coefficient ∼ 10^-2 cm² s^-1 and the diffusion length ∼ 500 Å) are close to those in the photosynthesizing systems. It is also shown that the method of the determination of diffusion parameters on the basis of excitation capturing by the reaction centres may be applied for the study of the native photosynthetic systems.     

ENHANCEMENT OF THE FAR-UV LETHALITY IN YEAST CANDIDA GUILLIERMONDII BY NEAR-UV POST-IRRADIATION

Abstract— In experiments with the non-photoreactivable yeast Candida guilliermondii , radiations at 313, 334 and 365 nm, having no effect on untreated cell populations, produced an 'enhancing' effect on the lethality of 254 nm-pretreated cells. Wavelengths in the visible region of the spectrum did not exhibit a similar effect.     

Dynamics of a polymer attached to a surface: Bead and spring model

The Smoluchowski formalism is used to solve the problem of a bead of frictional resistance β attached to a surface with a spring of force constant _k over which a linear shear field of strenght α flows. The power dissipation is given by βα²kT/_k. k and T have their usual meanings. The result is generalized to an n-bead polymer. It is found that the power dissipation of a Rouse model polymer attached to a surface at one end is twice that of an identical polymer flowing freely in solution. If the force constant _k arises from an entropy force, then, because of the effect of the surface on the number of polymer configurations, there is an additional factor of two. The same relationship is expected to also hold for the frequency-dependent power dissipation. It is argued that a net circulation exists in the beads above the surface and that the magnitude of the circulation is roughly comparable to that which exists in a polymer freely rotating in solution under a shear field of the same magnitude.