Simultaneous quantitation of 23 bioactive compounds in Tanreqing capsule by high‐performance liquid chromatography electrospray ionization tandem mass spectrometry

Tanreqing capsule (TRQC) is a formulation frequently used in traditional Chinese medicine to treat pyrexia, cough, expectoration and pharyngalgia. Since the pharmacological action of traditional Chinese medicines is closely related to their complex and diverse constituents, understanding the exact composition of TRQC is important to elucidate its clinical effectiveness and mechanism of action as well as to establish quality control methods and resolve safety issues. Herein, we employed high‐performance liquid chromatography coupled with electrospray ionization tandem mass spectrometry for the simultaneous quantitation of 23 bioactive compounds in five batches of TRQC; the analytes could be categorized into five types: organic acids (seven compounds), flavonoids (10 compounds), iridoids (two compounds), phenylethanoid glycosides (two compounds) and bile acids (two compounds). The calibration curves for all analytes showed good linearity (r > 0.9953), and the inter‐ and intra‐day precisions did not exceed 4.94 and 4.97%, respectively. The recoveries varied from 90.47% to 109.80%; the corresponding relative standard deviations (RSDs) did not exceed 4.94%; and the repeatability (RSD < 4.72%) and stability (RSD < 4.88%) were also within acceptable limits. Thus, this study can be viewed as a fundamental reference for setting comprehensive TRQC quality standards.     

NUMERICAL SIMULATION OF FIBROBLAST DUROTAXIS MIGRATION INDUCED BY STIFFNESS GRADIENT OF SUBSTRATE1)

建立了一种细胞趋硬性迁移的理论模型和有限元分析框架,为连续变刚度人工基质的试验设计提供理论依据。考虑了细胞体的黏弹性属性,以及细胞与基质间的配受体动态反应过程,并以配受体合成时间为时间步长,将细胞运动方程化为静力学形式进行求解。对有限元过程提出一种动约束,便于消除其结构矩阵的奇异性。结果表明,模型能够模拟黏着斑内部力的快速波动现象,细胞的运动速度与观测数据一致,可有效模拟20,h以上的长时程问题。     

MECHANICAL ANALYSIS OF TOROFLUX

流动环是一款魔术玩具,具有丰富的力学行为。制作流动环时应用了预应力储存技术,使得环内部储存了弹性弯曲变形能。一经外界扰动,流动环会迅速张开,进入一种新的稳定平衡状态;若给张开的流体环输入某种形式的能量,环会合拢,恢复原有的稳定平衡状态。本文从能量的角度对流动环张开与合拢等现象进行力学分析。     

A MODAL TESTING METHOD FOR CANTILEVER BEAM1)

基于欧拉-伯努利梁理论得到悬臂梁自由振动的振型函数。通过数值计算得出实验用的悬臂梁前五阶振型的节点位置及其与梁长的比值。考虑传感器对悬臂梁固有频率的影响,建立梁-传感器模型进行仿真分析并得出悬臂梁前五阶固有频率。基于节点位置和测点位置,在实验中选择激励点。将具体实验的结果与梁-传感器仿真模型结果进行对比,通过前五阶固有频率的误差分析,发现仿真分析结果与实验结果误差最高为 1.3%。研究完整地叙述了悬臂梁的模态测试流程,可为工程技术人员的模态测试起一定的指导作用。     

Validating additive correction schemes against gradient-based extrapolations

The use of additive correction schemes to obtain structures and vibrational frequencies of increasingly larger molecules is becoming more common. Such approaches, based on the cubic extrapolation formula applied directly to the quantity of interest, have been successfully validated only at the highest levels of computational accuracy: for coupled cluster methods with comparably large basis sets. Here, a systematic validation of geometries and vibrational frequencies is carried out, including more affordable and relevant levels of theory, such as the Møller-Plesset perturbation theory applied with smaller basis sets. Comparisons of such additive schemes against the more rigorous gradient-based extrapolation are presented. The cbs () routine of the open-source quantum-chemistry package Psi4 has been extended for this purpose. The results confirm that geometries and frequencies of covalently bound species obtained with additive correction schemes are in an excellent agreement with the results of gradient-based extrapolations. However, when applied to systems involving noncovalent interactions, the errors due to such schemes are significantly larger. In general, we propose the application of gradient-based extrapolations, as they incur no extra cost compared to additive schemes.     

Pull-in Instability Analysis of Nanoelectromechanical Rectangular Plates Including the Intermolecular,Hydrostatic, and Thermal Actuations Using an Analytical Solution Methodology

The current paper presents a thorough study on the pull-in instability of nanoelectromechanical rectangular plates under intermolecular, hydrostatic, and thermal actuations. Based on the Kirchhoff theory along with Eringen's nonlocal elasticity theory, a nonclassical model is developed. Using the Galerkin method(GM), the governing equation which is a nonlinear partial differential equation(NLPDE) of the fourth order is converted to a nonlinear ordinary differential equation(NLODE) in the time domain. Then, the reduced NLODE is solved analytically by means of the homotopy analysis method. At the end, the effects of model parameters as well as the nonlocal parameter on the deflection, nonlinear frequency, and dynamic pull-in voltage are explored.     

Theoretical and experimental investigations of complexation with BF3.Et2O effects on electronic structures,energies and photophysical properties of Anil and tetraphenyl (hydroxyl) imidazol

The novel compounds (E)‐2‐(((4‐hydroxyphenyl)imino)methyl)phenol, Tetraphenyl (hydroxyl) imidazole and their corresponding Boron difluoride complexes were synthesized and characterized by spectroscopic techniques. Density functional theory calculations at B3LYP‐D3/6–311++G (d, p) level of theory were performed for the geometric parameters. The MEP surface studies were used to understand the behavior of molecules in terms of charge transfer and to determine how these molecules interact. We used the GIAO and the B3LYP‐D3 with a 6–311++ G (d, p) basis set to simulate the (¹H‐NMR and ¹⁹F‐NMR) and the IR spectra, respectively. The corresponding calculated results are in good agreement with the experimental data. The stability of the molecule arising from hyperconjugation interaction and charge delocalization were analyzed using NBO analysis. FMOs revealed the occurrence of charge transfer within the molecule. The complexation using BF₃.Et₂O was also found to have remarkable effects on the electrochemical properties of the studied molecules, where (b) and (d) present lower chemical stability, higher reactivity and higher polarizability than (a) and (c), respectively. Moreover, the energy gap of (a) and (c) decreased after complexation using BF₃.Et₂O, indicating the reliability of the electrochemical evaluation of LUMO and HOMO energy levels. These values are the factors explaining the possible charge transfer interaction within the molecule. The absorption and emission spectra of the model compound were also simulated and compared to experimental observations in the DMF solvent. The results of DFT calculations supported the structural and spectroscopic data and confirmed the structure modification of frontier molecular orbitals for BF₂ complexes as well as tunable potentials and energy levels.     

Ultrafast gas chromatography coupled to electronic nose to identify volatile biomarkers in exhaled breath from chronic obstructive pulmonary disease patients: A pilot study

An analytical method to identify volatile organic compounds (VOCs) in the exhaled breath from patients with a diagnosis of chronic obstructive pulmonary disease (COPD) using a ultrafast gas chromatography system equipped with an electronic nose detector (FGC eNose) has been developed. A prospective study was performed in 23 COPD patients and 33 healthy volunteers; exhalation breathing tests were performed with Tedlar bags. Each sample was analyzed by FCG eNose and the identification of VOCs was based on the Kovats index. Raw data were reduced by principal component analysis (PCA) and canonical discriminant analysis [canonical analysis of principal coordinates (CAP)]. The FCG eNose technology was able to identify 17 VOCs that distinguish COPD patients from healthy volunteers. At all stages of PCA and CAP the discrimination between groups was obvious. Chemical prints were correctly classified up to 82.2%, and were matched with 78.9% of the VOCs detected in the exhaled breath samples. Receiver operating characteristic curve analysis indicated the sensitivity and specificity to be 96% and 91%, respectively. This pilot study demonstrates that FGC eNose is a useful tool to identify VOCs as biomarkers in exhaled breath from COPD patients. Further studies should be performed to enhance the clinical relevance of this quick and ease methodology for COPD diagnosis.