移动子窗口搜索法在紫丁香挥发油气相色谱-质谱分析中的应用

基于气相色谱-质谱仪产生的二维数据，采用移动子窗口搜索法，以纯组分峰为标准对同一样品在不同色谱柱上或不同样品在相同色谱柱上所获得的总离子流图的一定保留时间范围内搜索，可以得到目标化合物的流出区域，取其中点作为保留时间，从而计算各化合物在不同极性色谱柱上的程序升温保留指数。采用GC-MS与色谱保留指数相结合的方法，分别在HP-5MS和DB-35MS柱上，于80℃～290℃（4℃／min）的升温程序下，对黑龙江产紫丁香花蕾与花挥发油的分析结果表明，辅以化学计量学方法和双柱色谱保留指数定性比单用GC-MS定性结果更加快速可靠。     

Selective removal of interference signals for near-infrared spectra of biomedical samples by using region orthogonal signal correction

New approach for chemometrics algorithm named region orthogonal signal correction (ROSC) has been introduced to improve the predictive ability of PLS models for biomedical components in blood serum developed from their NIR spectra in the 1280-1849 nm region. Firstly, a moving window partial least squares regression (MWPLSR) method was employed to locate the region due to water as a region of interference signals and to find the informative regions of glucose, albumin, cholesterol and triglyceride from NIR spectra of bovine serum samples. Next, a novel chemometrics method named searching combination moving window partial least squares (SCMWPLS) was used to optimize those informative regions. Then, the specific regions that contained the information of water, glucose, albumin, cholesterol and triglyceride were obtained. When an interested component in the bovine serum solution, such as glucose, albumin, cholesterol or triglyceride is being an analyte, the other three interests and water are considered as the interference factors. Thus, new approach for ROSC has employed for each specific region of interference signal to calculate the orthogonal components to the concentrations of analyte that were removed specifically from the NIR spectra of bovine serum in the region of 1280-1849 nm and the highest interference signal for model of analyte will be revealed. The comparison of PLS results for glucose, albumin, cholesterol and triglyceride built by using the whole region of original spectra and those developed by using the optimized regions suggested by SCMWPLS of original spectra, spectra treated OSC for orthogonal components of 1-3 and spectra treated ROSC using selected removing the highest interference signals from the spectra for orthogonal components of 1-3 are reported. It has been found that new approach of ROSC to remove the highest interference signal located by SCMWPLS improves of the performance of PLS modeling, yielding the lower RMSECV and smaller number of PLS factors.     

Near-infrared spectroscopic determination of human serum albumin, γ-globulin, and glucose in a control serum solution with searching combination moving window partial least squares

Near-infrared (NIR) spectra in the region of 5000-4000 cm⁻¹ with a chemometric method called searching combination moving window partial least squares (SCMWPLS) were employed to determine the concentrations of human serum albumin (HSA), γ-globulin, and glucose contained in the control serum IIB (CS IIB) solutions with various concentrations. SCMWPLS is proposed to search for the optimized combinations of informative regions, which are spectral intervals, considered containing useful information for building partial least squares (PLS) models. The informative regions can easily be found by moving window partial least squares regression (MWPLSR) method. PLS calibration models using the regions obtained by SCMWPLS were developed for HSA, γ-globulin, and glucose. These models showed good prediction with the smallest root mean square error of predictions (RMSEP), the relatively small number of PLS factors, and the highest correlation coefficients among the results achieved by using whole region and MWPLSR methods. The RMSEP values of HSA, γ-globulin, and glucose yielded by SCMWPLS were 0.0303, 0.0327, and 0.0195 g/dl, respectively. These results prove that SCMWPLS can be successfully applied to determine simultaneously the concentrations of HSA, γ-globulin, and glucose in complicated biological fluids such as CS IIB solutions by using NIR spectroscopy.     

Convection-diffusion of solutes in dynamic media

We investigate convective-diffusive transport of a solute through a medium with properties that can be externally modulated in space and time. In particular, we focus on the effect of a front—a sharp transition in the convective velocity (v) and diffusivity (D)—on the evolution of the solute concentration profile. Numerical results show that by suitably moving the front during the process an anti-dispersive effect may be realized, in which the solute accumulates in a thin region close to the moving boundary. Our computations take into account the realistic case of a front having a small but finite thickness, and we find that the width of the concentration profile scales as , where Pe is the Péclet number. This is in sharp contrast to the 1/Pe scaling observed for the ideal case of the singular front assumed in previous work. The effect of the thickness of the front and the magnitude of the drop inv andD, on the solute concentration profile has also been studied. These results are relevant in order to implement and optimize protocols that apply an externally controlled moving boundary for the purpose of separation. We also present experimental results characterizing solute transport across a stationary front, expected to display many features needed in a model for moving fronts. The concentration profile of electrophoretically mobile BSA-FITC within the boundary layer at a polyacrylamde gel-buffer interface were visualized by epifluorescence microscopy. Measured boundary layer thickness exceeded that predicted for even a finite interface, indicating that the length scale associated with real boundaries is relevant to the modeling problem.     

Suboptimal control of wall turbulence with arrayed dimple actuators for drag reduction

Direct numerical simulation of a turbulent channel flow with moving dimples at the bottom wall is carried out using the pseudo-spectral method and the curvilinear coordinate system. Suboptimal control based on the spanwise wall shear stress is applied for skin-friction drag reduction, and is implemented by the finite-size sensor-actuator system. The control law is realised in physical space by using a cross-shaped truncation of the wall shear stress information, which can be measured by the sensor. Only the information of wall shear stress inside the sensor area is utilised and that outside the sensor area is obtained by a linear reconstruction from the averaged value over the sensor. To effectively intervene the near-wall coherent structures, low-pass filtering of the spanwise wall shear stress is additionally implemented to eliminate the extra disturbances induced by the presence of dimple actuators, and the filtered stress is used as the control input. Numerical tests on the present control strategy show that the pressure form drag caused by the presence of dimples is reduced significantly as compared with the original suboptimal control, and the reduction of total drag is comparable with that of the opposition control. The underlying mechanism is further analysed by looking into the interaction between the moving dimples and the near-wall coherent structures.     

ALTERING CONNECTIVITY WITH LARGE DEFORMATION MESH FOR LAGRANGIAN METHOD AND ITS APPLICATION IN MULTIPLE MATERIAL SIMULATION

A new approach for treating the mesh with Lagrangian scheme of finite volume method is presented. It has been proved that classical Lagrangian method is difficult to cope with large deformation in tracking material particles due to severe distortion of cells, and the changing connectivity of the mesh seems especially attractive for solving such issues. The mesh with large deformation based on computational geometry is optimized by using new method. This paper develops a processing system for arbitrary polygonal unstructured grid, the intelligent variable grid neighborhood technologies is utilized to improve the quality of mesh in calculation process, and arbitrary polygonal mesh is used in the Lagrangian finite volume scheme. The performance of the new method is demonstrated through series of numerical examples, and the simulation capability is efficiently presented in coping with the systems with large deformations.     

相依条件下滑动平均过程精确渐近性的一般规律

本文研究了相依条件下滑动平均过程完全收敛的精确渐近性问题. 利用正态分布逼近的方法及相关不等式, 获得了精确渐近性的一般规律, 推广了对数率和重对数率精确渐近性的已有结果.     

Forecasting item-level demands: an analytical evaluation of top-down versus bottom-up forecasting in a production-planning framework

Rajesh Piplani School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore 639798, Republic of Singapore Email: vish{at}pmail.ntu.edu.sg Received on 12 January 2007. Accepted on 19 November 2007. We compare the performance of top–down (TD) and bottom–up(BU) strategies for forecasting the demand of an item that belongsto a product family. The TD strategy forecasts the sum of theitem demands and distributes it to the individual item basedupon the historical demand proportion of each item in the family.The BU strategy forecasts each item demand individually usingthe historical demand data for the particular item. All theitem demands, which may be correlated with each other, are assumedto follow a first-order univariate moving average process. Asis common in a production-planning environment, the forecastingunder both strategies is carried out using the exponential smoothingtechnique. We show that the performance of the two forecastingstrategies is nearly identical, regardless of the coefficientof correlation between the item demands, the items' proportionin the family and the coefficient of the serial correlationterm of the demand process. We further investigate the relativeperformance of the two strategies when a fixed (rather thanthe optimal) smoothing constant is used for forecasting thedemand under both strategies.     

The implementation of a fast and accurate QM/MM potential method in Amber

Version 9 of the Amber simulation programs includes a new semi-empirical hybrid QM/MM functionality. This includes support for implicit solvent (generalized Born) and for periodic explicit solvent simulations using a newly developed QM/MM implementation of the particle mesh Ewald (PME) method. The code provides sufficiently accurate gradients to run constant energy QM/MM MD simulations for many nanoseconds. The link atom approach used for treating the QM/MM boundary shows improved performance, and the user interface has been rewritten to bring the format into line with classical MD simulations. Support is provided for the PM3, PDDG/PM3, PM3CARB1, AM1, MNDO, and PDDG/MNDO semi-empirical Hamiltonians as well as the self-consistent charge density functional tight binding (SCC-DFTB) method. Performance has been improved to the point where using QM/MM, for a QM system of 71 atoms within an explicitly solvated protein using periodic boundaries and PME requires less than twice the cpu time of the corresponding classical simulation.