Determination of ethenzamide and acetoaminophen in quaternary powdered samples by near infrared spectroscopy and searching combination moving window partial least squares algorithm: effects of spectral resolution and signal-to-noise ratio

The present study reports an application of the searching combination moving window partial least squares (SCMWPLS) algorithm to the determination of ethenzamide and acetoaminophen in quaternary powdered samples by near infrared (NIR) spectroscopy. Another purpose of the study was to examine the instrumentation effects of spectral resolution and signal-to-noise ratio of the Buchi NIRLab N-200 FT-NIR spectrometer equipped with an InGaAs detector. The informative spectral intervals of NIR spectra of a series of quaternary powdered mixture samples were first located for ethenzamide and acetoaminophen by use of moving window partial least squares regression (MWPLSR). Then, these located spectral intervals were further optimised by SCMWPLS for subsequent partial least squares (PLS) model development. The improved results are attributed to both the less complex PLS models and to higher accuracy of predicted concentrations of ethenzamide and acetoaminophen in the optimised informative spectral intervals that are featured by NIR bands. At the same time, SCMWPLS is also demonstrated as a viable route for wavelength selection.

The algorithm on automated aromaticity perception of molecules

It is important to detect the aromaticity of structures during the process of structure elucidation and output. In this paper, an alogrithm was proposed to detect the aromaticity of structures by the use of algorithm on ring identification. The results show that it could be used to identify most of the aromatic structure. It have been used as constraints of Expert System on Elucidation Structure of Organic Compounds(ESESOC) and a good result has been achieved.

Expert system for elucidation of structures of organic compounds (ESESOC) - Algorithm on stereoisomer generation

An algorithm for enumeration of stereoisomers due to asymmetric carbon, C=C double bond and so on has been developed. It consists of three steps. The output of stereoisomers can be represented by 2.5-dimensional connection table.

Automorphism group algorithm in computer-aided structure elucidation

It is necessary to generate automorphism group of chemical graph in computer-aided structure eluciation. In this paper, an algorithm is developed by all-path topological symmetry algorithm to build automorphism group of chemical graph. A comparison of several topological symmetry algorithm reveals that all-path algorthm can yield correct of class of chemical graph. It lays a foundation for ESESOC system for computer-aided structure elucidation.

Impedance study of (PEO)(10)LiClO4-Al2O3 composite polymer electrolyte with blocking electrodes

A composite solid polymer electrolyte (SPE) of (PEO)(10)LiClO4-Al2O3 was prepared and Pt and stainless steel(SS) blocking electrodes were used for an impedance study. It was found that the semicircle in the high frequency range and the straight line in the low frequency range depend upon different blocking electrodes and polarization potentials applied in the experiments. In the equivalent circuit. two constant phase elements (CPE) have been used instead of the pure geometrical and double layer capacitances. respectively. A theoretical line calculated from their estimated values has a good correlation with the experiment data. Moreover. the equivalent circuit also can be used to explain the impedance properties of Pt and stainless steel (SS) blocking electrodes both in the high and the low frequency ranges. (C) 2001 Elsevier Science Ltd. All rights reserved.

The algorithm on ring perception of molecule

It's important to identify ring in the process of structure elucidation. In this paper, all rings and the smallest set of smallest ring(SSSR) of structure are obtained from two-dimensional connection table. The results are satisfactory by using this algorithm in ESESOC expert system as constraint.

Computer perception of topological symmetry by all-paths algorithm

During the development of our ESESOC system (Expert System for the Elucidation of the Structures of Organic Compounds), computer perception of topological symmetry is essential in searching for the canonical description of a molecular structure, removing the irredundant connections in the structure generation process, and specifying the number of peaks in C-13- and H-1-NMR spectra in the structure evaluation process. In the present paper, a new path identifier is introduced and an algorithm for detection of topological symmetry from a connection table is developed by the all-paths method. (C) 1999 Elsevier Science B.V. All rights reserved.

ALGORITHM FOR COMPUTER PERCEPTION OF TOPOLOGICAL SYMMETRY

For the exhaustive and irredundant generation of candidate structures in ESESOC (Expert System for the Elucidation of the Structures of Organic Compounds), a new algorithm for computer perception of topological equivalence classes of the nodes (non-hydrog

Breaking seasonal limitation: year-round sporogenesis in the brown alga Laminaria saccharina by blocking the transport of putative sporulation inhibitors

Year-round induction of sporogenesis of Laminaria saccharina was performed by mechanically blocking the transport of the putative sporulation inhibitors produced by the blade meristem and culturing the plants in constant short days. Sporogenesis was successfully induced by removal of the blade meristem, either by cultivating distal blade fragments or by performing a transverse cut in the frond. The earliest sorus formation after artificial induction was 10 days. The age of the sporophytes used for induction was 6-11 months or 2 years in tank-grown or field-collected sporophytes, respectively. Zoospores were successfully released in all cases. Thus, by year-round artificial induction of sporogenesis, (1) sporeling production of L. saccharina and thereafter sporophyte cultivation could be achieved without seasonal limitation, and (2) the life cycle of L. saccharina (from spore to spore) could be completed within 8 months under controlled conditions. (C) 2004 Elsevier B.V. All rights reserved.

A new wind vector algorithm for C-band SAR

Ocean wind speed and wind direction are estimated simultaneously using the normalized radar cross sections or' corresponding to two neighboring (25-km) blocks, within a given synthetic aperture radar (SAR) image, having slightly different incidence angles. This method is motivated by the methodology used for scatterometer data. The wind direction ambiguity is removed by using the direction closest to that given by a buoy or some other source of information. We demonstrate this method with 11 EN-VISAT Advanced SAR sensor images of the Gulf of Mexico and coastal waters of the North Atlantic. Estimated wind vectors are compared with wind measurements from buoys and scatterometer data. We show that this method can surpass other methods in some cases, even those with insufficient visible wind-induced streaks in the SAR images, to extract wind vectors.

Algorithm Studies on How to Obtain a Conditional Nonlinear Optimal Perturbation (CNOP)

The conditional nonlinear optimal perturbation (CNOP), which is a nonlinear generalization of the linear singular vector (LSV), is applied in important problems of atmospheric and oceanic sciences, including ENSO predictability, targeted observations, and ensemble forecast. In this study, we investigate the computational cost of obtaining the CNOP by several methods. Differences and similarities, in terms of the computational error and cost in obtaining the CNOP, are compared among the sequential quadratic programming (SQP) algorithm, the limited memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm, and the spectral projected gradients (SPG2) algorithm. A theoretical grassland ecosystem model and the classical Lorenz model are used as examples. Numerical results demonstrate that the computational error is acceptable with all three algorithms. The computational cost to obtain the CNOP is reduced by using the SQP algorithm. The experimental results also reveal that the L-BFGS algorithm is the most effective algorithm among the three optimization algorithms for obtaining the CNOP. The numerical results suggest a new approach and algorithm for obtaining the CNOP for a large-scale optimization problem.

一种新的图像特征抽取方法研究

对最佳鉴别矢量的求解方法进行了研究，根据矩阵的分块理论和优化理论，在一定的条件下，从理论上得到类间散布矩阵和总体散布矩阵的一种简洁表示方法，提出了求解最佳鉴别矢量的一种新算法，该算法的优点是计算量明显减少。ORL人脸数据库的数值实验，验证了上述论断的正确性。实验结果表明，虽然识别率与分块维数之间存在非线性关系，但可以通过选择适当的分块维数来获得较高的识别率。类间散布矩阵和总体散布矩阵的一种简洁表示方法适合于一切使用Fisher鉴别准则的模式识别问题。

A Scheduling Algorithm for Flexible Manufacturing Cell

In this paper, a new scheduling algorithm for the flexible manufacturing cell is presented, which is a discrete time control method with fixed length control period combining with event interruption. At the flow control level we determine simultaneously the production mix and the proportion of parts to be processed through each route. The simulation results for a hypothetical manufacturing cell are presented.

海底金属矿床充水条件及矿坑突水的断层效应研究

The Xinli mine area of Sanshandao mine is adjacent to the Bohai Sea and its main exploitable ore deposit occurs in the undersea rock mass. The mine is the biggest undersea gold mine of China after production. The mine area faces a latent danger of water bursting, even sudden seawater inrush. There is no mature experience in undersea mining in China so far. The vein ore deposit is located in the lower wall of a fault; its possible groundwater sources mainly include bittern, Quaternary pore water and modern seawater. To ensure the safety of undersea mining, to survey the flooding conditions of the ore deposit using proper measures and study the potential seawater inrush pattern are the key technical problems. With the Xinli mine area as a case study, the engineering geological conditions of the Xinli mine area are surveyed in situ, the regional structural pattern and rock mass framework characteristics are found out, the distribution of the structural planes are modeled by a Monte Carlo method and the connectivity coefficients of rock mass structural planes are calculated. The regional hydro-geological conditions are analyzed and the in-situ hydro-geological investigation and sampling are performed in detail, the hydrochemistry and isotopes testing and groundwater dynamic monitoring are conducted, the recharge, runoff, discharge conditions are specified and the sources of flooding are distinguished. Some indices are selected from the testing results to calculate the proportion of each source in some water discharge points and in the whole water discharge of the Xinli mine area. The temporal and spatial variations of each water source of the whole ore deposit flooding are analyzed. According to the special project conditions in the Xinli mine area, the permeability coefficient tensors of the rock mass in Xinli mine area are calculated based on a fracture geometry measurement method, in terms of the connectivity and a few hydraulic testing results, a modified synthetic permeability coefficient are calculated. The hydro-geological conceptual and mathematical model are established，the water yield of mine is predicted using Visual Modflow code. The spreading law of surrounding rock mass deformation and secondary stress are studied by numerical analysis; the intrinsic mechanism of the faults slip caused by the excavation of ore deposit is analyzed. The results show that the development of surrounding rock mass deformation and secondary stress of vein ore deposit in the lower wall of a fault, is different from that in a thick-big ore deposit. The secondary stress caused by the excavation of vein ore deposit in the lower wall of a fault, is mainly distributed in the upper wall of the fault, one surface subsidence center will occur. The influences of fault on the rock mass movement, secondary stress and hydro-geological structures are analyzed; the secondary stress is blocked by the fault and the tensile stress concentration occurs in the rock mass near the fault, the original water blocking structure is destructed and the permeable structure is reconstructed, the primary structural planes begin to expand and newborn fissures occur, so the permeability of the original permeable structure is greatly enhanced, so the water bursting will probably occur. Based on this knowledge, the possible water inrush pattern and position of the Xinli mine area are predicted. Some computer programs are developed using object-oriented design method under the development platform Visual Studio.Net. These programs include a Monte Carlo simulation procedure, a joint diagrammatizing procedure, a structural planes connectivity coefficient calculating procedure, a permeability tensor calculating procedure, a water chemical formula edit and water source fixture conditions calculating procedure. A new computer mapping algorithm of joint iso-density diagram is raised. Based on the powerful spatial data management and icon functions of Geographic Information System, the pit water discharge dynamic monitoring data management information systems are established with ArcView.