Quality Evaluation of Taxilli Herba from Different Hosts Based on Simultaneous Determination of Multiple Bioactive Constituents Combined with Multivariate Statistical Analysis

Taxilli Herba (TAXH) is an important traditional Chinese medicine with a long history, dating from the Eastern Han Dynasty to the present times. However, the active constituents in it that parasitize different hosts vary, affecting its clinical efficacy. Given the complexity of the host origins, evaluating the quality of TAXH is critical to ensure the safety and effectiveness of clinical medication. In the present study, a quantitative method based on ultra-fast liquid chromatography tandem triple quadrupole mass spectrometry (UFLC-QTRAP-MS/MS) was established, which simultaneously determined the content of 33 active constituents, including 12 flavonoids, 4 organic acids, 12 amino acids, and 5 nucleosides in 45 samples. Orthogonal partial least squares discriminant analysis (OPLS-DA) was employed to classify and distinguish between TAXH and its adulterants, Tolypanthi Herba (TOLH). A hierarchical clustering analysis (HCA) was conducted combined with a heatmap to visually observe the distribution regularity of 33 constituents in each sample. Furthermore, gray relational analysis (GRA) was applied to evaluate the quality of samples to get the optimal host. The results demonstrated that TAXH excelled TOLH in quality as a whole. The quality of TAXH parasitizing Morus alba was also better, while those that were parasitic on Cinnamomum camphora and Glyptostrobus pensilis had relatively poor quality. This study may provide comprehensive information that is necessary for quality control and supply a scientific basis for further exploring the quality formation mechanism of TAXH.     

Difficulties with multiple time stepping and fast multipole algorithm in molecular dynamics

Numerical experiments are performed on a 36,000-atom protein–DNA–water simulation to ascertain the effectiveness of two devices for reducing the time spent computing long-range electrostatics interactions. It is shown for Verlet-I/r-RESPA multiple time stepping, which is based on approximating long-range forces as widely separated impulses, that a long time step of 5 fs results in a dramatic energy drift and that this is reduced by using an even larger long time step. It is also shown that the use of as many as six terms in a fast multipole algorithm approximation to long-range electrostatics still fails to prevent significant energy drift even though four digits of accuracy is obtained. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 : 1785–1791, 1997     

Analytical and Chemometric Characterization of Fino and Amontillado Sherries during Aging in Criaderas y Solera System

Fino and Amontillado are Sherry wines, produced in Marco de Jerez area (southern Spain), and aged in Criaderas y Solera system. Fino Sherry wine follows a biological aging process, under a veil of flor yeasts, while Amontillado Sherry wine shares the same biological aging firstly, followed by oxidative aging, which gives them special features. Organic acids, esters, higher alcohols, phenolic compounds and total dry extract of Sherries evolve during aging due to evaporation processes, physical-chemical reactions, wood contributions and microbiological activity. During aging, Sherry wines improve their organoleptic profile, as could be proved in the tasting sessions. Hierarchical Cluster Analysis and Factor Analysis with factor extraction using Principal Components of Sherry wines studied were carried out and natural groupings of the wines according to the type of aging and their age were observed. A strong correlation between the parameters analyzed and the aging of each wine has been seen in the Multiple Linear Regression studies, establishing two different models, one for each type of Sherry wine, that, with only four of all the variables studied estimated the wine age with more than 99% of confidence. This constitutes a useful tool to control the age of these Sherry wines in the winery.     

Effect of Yellowing Duration on the Chemical Profile of Yellow Tea and the Associations with Sensory Traits

The yellowing process is the crucial step to form the characteristic sensory and chemical properties of yellow tea. To investigate the chemical changes and the associations with sensory traits during yellowing, yellow teas with different yellowing times (0–13 h) were prepared for sensory evaluation and chemical analysis. The intensities of umami and green-tea aroma were reduced whereas sweet taste, mellow taste and sweet aroma were increased under long-term yellowing treatment. A total of 230 chemical constituents were determined, among which 25 non-volatiles and 42 volatiles were the key chemical contributors to sensory traits based on orthogonal partial least squares discrimination analysis (OPLS-DA), multiple factor analysis (MFA) and multidimensional alignment (MDA) analysis. The decrease in catechins, flavonol glycosides and caffeine and the increase in certain amino acids contributed to the elevated sweet taste and mellow taste. The sweet, woody and herbal odorants and the fermented and fatty odorants were the key contributors to the characteristic sensory feature of yellow tea with sweet aroma and over-oxidation aroma, including 7 ketones, 5 alcohols, 1 aldehyde, 5 acids, 4 esters, 5 hydrocarbons, 1 phenolic compound and 1 sulfocompound. This study reveals the sensory trait-related chemical changes in the yellowing process of tea, which provides a theoretical basis for the optimization of the yellowing process and quality control of yellow tea.     

Spherical Sampler Probes Enhance the Robustness of Ambient Ionization Mass Spectrometry for Rapid Drugs Screening

Ambient ionization mass spectrometry has become one of the most promising approaches for rapid and high-throughput screening of small molecules in complex biological matrices for emergency medicine, forensics, and food and agriculture applications. The simple procedures for sample collection and ionization without additional pretreatment are vital in these fields. Many efforts have been devoted to modifying various ambient ionization techniques to simplify the procedures and improve the robustness and sensitivity of the methods. Here, we demonstrate the implementation of rigid spherical sampler probes to improve the robustness of touch spray ionization mass spectrometry. The sphericity of the probes increases the stability of the cone-jet mode of electrospray, reduces the requirements for fine positioning of a sampler in the ion source, and decreases the possibility of corona discharge occurrence. The utilization of spherical sampler probes allows fast, non-invasive sampling, followed by rapid analysis for various drugs of different chemical classes in complex biological matrices, such as the whole blood or sebum collected from the skin surface. The linearity of the analytical signal response from drug concentration confirms the possibility of creating a simple semiquantitative method for small molecules monitoring using spherical sampler probes.     

Volatile Organic Compounds from Bacillus aryabhattai MCCC 1K02966 with Multiple Modes against Meloidogyne incognita

Plant-parasitic nematodes cause severe losses to crop production and economies all over the world. Bacillus aryabhattai MCCC 1K02966, a deep-sea bacterium, was obtained from the Southwest Indian Ocean and showed nematicidal and fumigant activities against Meloidogyne incognita in vitro. The nematicidal volatile organic compounds (VOCs) from the fermentation broth of B. aryabhattai MCCC 1K02966 were investigated further using solid-phase microextraction gas chromatography-mass spectrometry. Four VOCs, namely, pentane, 1-butanol, methyl thioacetate, and dimethyl disulfide, were identified in the fermentation broth. Among these VOCs, methyl thioacetate exhibited multiple nematicidal activities, including contact nematicidal, fumigant, and repellent activities against M. incognita. Methyl thioacetate showed a significant contact nematicidal activity with 87.90% mortality at 0.01 mg/mL by 72 h, fumigant activity in mortality 91.10% at 1 mg/mL by 48 h, and repellent activity at 0.01–10 mg/mL. In addition, methyl thioacetate exhibited 80–100% egg-hatching inhibition on the 7th day over the range of 0.5 mg/mL to 5 mg/mL. These results showed that methyl thioacetate from MCCC 1K02966 control M. incognita with multiple nematicidal modes and can be used as a potential biological control agent.     

两粒子成象光强的研究

用不透明圆盘模型计算了两粒子在同轴条件下的成象光强,计算结果表明,散射光的作用将使粒子象象质变坏,象畸变情况与粒子间的平均远场数有关。在乎均远场数N=0.1附近影响最大,称该区为强影响区;此外,小粒子信号容易丢失。     

修正多重尺度法在圆薄板大挠度弯曲问题中的应用及其渐近性研究(Ⅰ)

本文应用修正多重尺度法研究圆板在铰链和简单支承条件下的大挠度弯曲。作出其级数解,分析其边界层效应和证明其渐近性。     

Ageing of natural rubber under stress

We report a dynamical-mechanical study of stress relaxation at small deformation in a natural (polyisoprene) rubber well above its glass transition temperature . We find that an almost complete relaxation of stress takes place over very long relaxation periods, even though the elastic network is retained. The relaxation rate and the long-time equilibrium modulus are sensitive functions of temperature which do not follow time-temperature superposition. Many characteristic features of non-ergodic ageing response are apparent at both short and very long times. We interpret the observed behaviour in terms of the nature of rubber cross-links, capable of isomerisation under stress, and relate the results to recent models of slow glassy rheology. Received 22 November 1999 and Received in final form 18 January 2000     

Numerical Computation of Optimal Trajectories for Coplanar, Aeroassisted Orbital Transfer

This paper is concerned with the problem of the optimal coplanaraeroassisted orbital transfer of a spacecraft from a high Earth orbitto a low Earth orbit. It is assumed that the initial and final orbits arecircular and that the gravitational field is central and is governed by theinverse square law. The whole trajectory is assumed to consist of twoimpulsive velocity changes at the begin and end of one interior atmosphericsubarc, where the vehicle is controlled via the lift coefficient.The problem is reduced to the atmospheric part of the trajectory, thusarriving at an optimal control problem with free final time and liftcoefficient as the only (bounded) control variable. For this problem,the necessary conditions of optimal control theory are derived. Applyingmultiple shooting techniques, two trajectories with different controlstructures are computed. The first trajectory is characterized by a liftcoefficient at its minimum value during the whole atmospheric pass. For thesecond trajectory, an optimal control history with a boundary subarcfollowed by a free subarc is chosen. It turns out, that this secondtrajectory satisfies the minimum principle, whereas the first one fails tosatisfy this necessary condition; nevertheless, the characteristicvelocities of the two trajectories differ only in the sixth significantdigit.In the second part of the paper, the assumption of impulsive velocitychanges is dropped. Instead, a more realistic modeling with twofinite-thrust subarcs in the nonatmospheric part of the trajectory isconsidered. The resulting optimal control problem now describes the wholemaneuver including the nonatmospheric parts. It contains as controlvariables the thrust, thrust angle, and lift coefficient. Further,the mass of the vehicle is treated as an additional state variable. For thisoptimal control problem, numerical solutions are presented. They are comparedwith the solutions of the impulsive model.