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131.
Metabolite identification of the antimalarial piperaquine in vivo using liquid chromatography–high‐resolution mass spectrometry in combination with multiple data‐mining tools in tandem 下载免费PDF全文
Aijuan Yang Meitong Zang Huixiang Liu Peihong Fan Jie Xing 《Biomedical chromatography : BMC》2016,30(8):1324-1330
Artemisinin‐based combination therapy is widely used for the treatment of uncomplicated Plasmodium falciparum malaria, and piperaquine (PQ) is one of important partner drugs. The pharmacokinetics of PQ is characterized by a low clearance and a large volume of distribution; however, metabolism of PQ has not been thoroughly investigated. In this work, the metabolite profiling of PQ in human and rat was studied using liquid chromatography tandem high‐resolution LTQ‐Orbitrap mass spectrometry (HRMS). The biological samples were pretreated by solid‐phase extraction. Data processes were carried out using multiple data‐mining techniques in tandem, i.e., isotope pattern filter followed by mass defect filter. A total of six metabolites (M1–M6) were identified for PQ in human (plasma and urine) and rat (plasma, urine and bile). Three reported metabolites were also found in this study, which included N‐oxidation (M1, M2) and carboxylic products (M3). The subsequent N‐oxidation of M3 resulted in a new metabolite M4 detected in urine and bile samples. A new metabolic pathway N‐dealkylation was found for PQ in human and rat, leading to two new metabolites (M5 and M6). This study demonstrated that LC‐HRMSn in combination with multiple data‐mining techniques in tandem can be a valuable analytical strategy for rapid metabolite profiling of drugs. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
132.
Three‐dimensional direct numerical simulation results of flow past a circular cylinder are influenced by numerical aspects, for example the spanwise domain length and the lateral boundary condition adopted for the simulation. It is found that inappropriate numerical set‐up, which restricts the development of intrinsic wake structure, leads to an over‐prediction of the onset point of the secondary wake instability (Recr). A best practice of the numerical set‐up is presented for the accurate prediction of Recr by direct numerical simulation while minimizing the computational cost. The cylinder span length should be chosen on the basis of the intrinsic wavelength of the wake structure to be simulated, whereas a long span length is not necessary. For the wake transitions above Recr, because the wake structures no longer follow particular wavelengths but become disordered and chaotic, a span length of more than 10 cylinder diameters (approximately three times the intrinsic wavelength) is recommended for the simulations to obtain wake structures and hydrodynamic forces that are not strongly restricted by the numerical set‐up. The performances of the periodic and symmetry lateral boundary conditions are compared and discussed. The symmetry boundary condition is recommended for predicting Recr, while the periodic boundary condition is recommended for simulating the wake structures above Recr. The general conclusions drawn through a circular cylinder are expected to be applicable to other bluff body configurations. Copyright © 2017 John Wiley & Sons, Ltd. 相似文献
133.
Bingyan Jiang Lei Zhang Jie Yan Qingquan Huang Bing Liao Hao Pang 《Journal of polymer science. Part A, Polymer chemistry》2014,52(17):2442-2453
A series of well‐defined thermoresponsive graft polymers with different lengths and graft densities, poly(glycidyl methacrylate)‐graft‐poly(N‐isopropylacrylate) (PGMA‐g‐PNIPAM), were successfully prepared by combination of controlled/living free radical polymerization and click chemistry. Effects of grafting length and density on the thermoresponsive behavior, aggregating mean diameter, and self‐assembly morphology are systematically investigated. The thermosensitive characteristics of graft polymers in aqueous solution prove that the length and graft density had positive co‐relationship with the lower critical solution temperature value and mean diameter of micelles as well as the size distribution, while the effect of graft length of polymers is more significant than that of density. Transmission electron microscopy analysis shows that the conformations of PGMA45‐g‐PNIPAM20 and PGMA45‐g‐PNIPAM46 with longer length and bigger grafting density in aqueous solutions are spherical nanoparticles with the increasing trend of the diameters, while that of PGMA45‐g‐PNIPAM(73, 50%) shows a spherical‐like morphology, which indicates that the graft length and density have a significant effect on the mean diameter of micelle but not on the self‐assembly morphology. These results reveal that to obtain desired thermoresponsive behavior and self‐assembly morphology of functional polymers, it is essential to design and fabricate the structure of graft polymers with proper length and graft density. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014 , 52, 2442–2453 相似文献
134.
135.
The drying of liquid droplets is a common daily life phenomenon that has long held a special interest in scientific research. When the droplet includes nonvolatile solutes, the evaporation of the solvent induces rich deposition patterns of solutes on the substrate. Understanding the formation mechanism of these patterns has important ramifications for technical applications,ranging from coating to inkjet printing to disease detection. This topical review addresses the development of physical understanding of tailoring the specific ring-like deposition patterns of drying droplets. We start with a brief introduction of the experimental techniques that are developed to control these patterns of sessile droplets. We then summarize the development of the corresponding theory. Particular attention herein is focused on advances and issues related to applying the Onsager variational principle (OVP) theory to the study of the deposition patterns of drying droplets. The main obstacle to conventional theory is the requirement of complex numerical solutions, but fortunately there has been recent groundbreaking progress due to the OVP theory. The advantage of the OVP theory is that it can be used as an approximation tool to reduce the high-order conventional hydrodynamic equations to first-order evolution equations,facilitating the analysis of soft matter dynamic problems. As such, OVP theory is now well poised to become a theory of choice for predicting deposition patterns of drying droplets. 相似文献
136.
A. J. C. Wilson 《Phase Transitions》2013,86(1-4):125-129
The previous speakers have dealt with tangible physical objects; I am to deal with organizational and symbolic problems. The symbolic problems are of greater scientific importance, but I must begin with those of human organization and in particular with the structure of the International Union of Crystallography (acronym IUCr). 相似文献
137.
This paper proposes a novel method to obtain frequency modulation (FM) signals from a single fringe pattern for phase retrieval. First, a 1D discrete Meyer wavelet is employed to decompose the pattern image signal row by row and the soft-thresholding approach is applied to remove noise. The low frequency coefficients of the wavelet decomposition are then set to 0, and the signal is reconstructed. Moreover, the optimal wavelet decomposition level is adaptively determined using a cost function-based method. The reconstructed signal, which no longer contains a background component, is normalized using a nonlinear and piecewise normalization method. The proposed method is faster and more accurate than some other phase retrieval approaches, which is illustrated with two test cases. 相似文献
138.
This paper discusses the effect of pre-processing image blurring on the uncertainty of two-dimensional digital image correlation (DIC) measurements for the specific case of numerically-designed speckle patterns having particles with well-defined and consistent shape, size and spacing. Such patterns are more suitable for large measurement surfaces on large-scale specimens than traditional spray-painted random patterns without well-defined particles. The methodology consists of numerical simulations where Gaussian digital filters with varying standard deviation are applied to a reference speckle pattern. To simplify the pattern application process for large areas and increase contrast to reduce measurement uncertainty, the speckle shape, mean size and on-center spacing were selected to be representative of numerically-designed patterns that can be applied on large surfaces through different techniques (e.g., spray-painting through stencils). Such “designer patterns” are characterized by well-defined regions of non-zero frequency content and non-zero peaks, and are fundamentally different from typical spray-painted patterns whose frequency content exhibits near-zero peaks. The effect of blurring filters is examined for constant, linear, quadratic and cubic displacement fields. Maximum strains between ±250 and ±20,000 µε are simulated, thus covering a relevant range for structural materials subjected to service and ultimate stresses. The robustness of the simulation procedure is verified experimentally using a physical speckle pattern subjected to constant displacements. The stability of the relation between standard deviation of the Gaussian filter and measurement uncertainty is assessed for linear displacement fields at varying image noise levels, subset size, and frequency content of the speckle pattern. It is shown that bias error as well as measurement uncertainty are minimized through Gaussian pre-filtering. This finding does not apply to typical spray-painted patterns without well-defined particles, for which image blurring is only beneficial in reducing bias errors. 相似文献
139.
The free radical copolymerization of acrylic acid (M1) with p-chloromethylstyrene (M2) in dioxane and in the presence of α,α′-azobisisobutyronitrile (AIBN) at 65°C is reported. Copolymer compositions of six copolymer samples obtained from feed ratios of M1:M2 = 95.2:4.8 to 21.4:78.6 were determined by 1H-NMR. The reactivity ratios of AA/p-CMS copolymerization system calculated by the F-R method were r 1 = 0.50 ± 0.06 and r 2 = 1.52 ± 0.15, almost the same as r 1 = 0.43 ± 0.21 and r 2 = 1.31 ± 0.14 by the extended K-T method. On the basis of the reactivity ratios of two monomers, the sequence length distribution in the AA/p-CMS copolymers was obtained. For f2 = 4.77%, the monomer unit of p-CMS is individually separated in the chain of AA; for f2 = 35.53%, the alternating tendency prevails and a large number of mono-sequences are formed. The number-average ( n) and weight-average ( w) molecular weights were determined by gel permeation chromatography. The effect on molecular weights of feed composition is also discussed. In the presence of constant initiator concentration, the gradual increase in the ratio of M2:M1 (from14.7:85.3 to 78.6:21.4) was accompanied by a decrease in molecular weights ( n from 11907 to 3961). 相似文献
140.
To clarify the non-enzymatic radical-scavenging activity of β-carotene-related compounds and other polyenes, we used differential scanning calorimetry to study the kinetics of radical polymerization of methyl methacrylate (MMA) by 2,2′-azobisisobutyronitrile (AIBN) or benzoyl peroxide (BPO) in the absence or presence of polyenes under nearly anaerobic conditions at 70°C, and analyzed the results with an SAR approach. The polyenes studied were all-trans retinol, retinol palmitate, calciferol, β-carotene and lycopene. Polyenes produced a small induction period. The stoichiometric factor (n) (i.e. the number of radicals trapped by each inhibitor molecule) of polyenes was close to 0. Tetraterpenes (β-carotene, lycopene) suppressed significantly more of the initial rate of polymerization (R inh) than did diterpenes (retinol, retinol palmitate). The inhibition rate constants (k inh) for the reaction of β-carotene with AIBN-or BPO-derived radicals were determined to be 1.2–1.6?×?105 l?/?mol?s, similar to published values. A linear relationship between k inh and the kinetic chain length (KCL) for polyenes was observed; as k inh increased, KCL decreased. KCL also decreased significantly as the number of conjugated double bonds in the polyenes increased. Polyenes, particularly β-carotene and lycopene, acted as interceptors of growing poly-MMA radicals. 相似文献