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.

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

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.

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.

Free Indexation: Combinatorial Analysis and a Compositional Algorithm

In the principles-and-parameters model of language, the principle known as "free indexation'' plays an important part in determining the referential properties of elements such as anaphors and pronominals. This paper addresses two issues. (1) We investigate the combinatorics of free indexation. In particular, we show that free indexation must produce an exponential number of referentially distinct structures. (2) We introduce a compositional free indexation algorithm. We prove that the algorithm is "optimal.'' More precisely, by relating the compositional structure of the formulation to the combinatorial analysis, we show that the algorithm enumerates precisely all possible indexings, without duplicates.

A Nondeterministic Minimization Algorithm

The problem of minimizing a multivariate function is recurrent in many disciplines as Physics, Mathematics, Engeneering and, of course, Computer Science. In this paper we describe a simple nondeterministic algorithm which is based on the idea of adaptive noise, and that proved to be particularly effective in the minimization of a class of multivariate, continuous valued, smooth functions, associated with some recent extension of regularization theory by Poggio and Girosi (1990). Results obtained by using this method and a more traditional gradient descent technique are also compared.

An Efficient Correspondence Based Algorithm for 2D and 3D Model Based Recognition

A polynomial time algorithm (pruned correspondence search, PCS) with good average case performance for solving a wide class of geometric maximal matching problems, including the problem of recognizing 3D objects from a single 2D image, is presented. Efficient verification algorithms, based on a linear representation of location constraints, are given for the case of affine transformations among vector spaces and for the case of rigid 2D and 3D transformations with scale. Some preliminary experiments suggest that PCS is a practical algorithm. Its similarity to existing correspondence based algorithms means that a number of existing techniques for speedup can be incorporated into PCS to improve its performance.

Some Extensions of the K-Means Algorithm for Image Segmentation and Pattern Classification

In this paper we present some extensions to the k-means algorithm for vector quantization that permit its efficient use in image segmentation and pattern classification tasks. It is shown that by introducing state variables that correspond to certain statistics of the dynamic behavior of the algorithm, it is possible to find the representative centers fo the lower dimensional maniforlds that define the boundaries between classes, for clouds of multi-dimensional, mult-class data; this permits one, for example, to find class boundaries directly from sparse data (e.g., in image segmentation tasks) or to efficiently place centers for pattern classification (e.g., with local Gaussian classifiers). The same state variables can be used to define algorithms for determining adaptively the optimal number of centers for clouds of data with space-varying density. Some examples of the applicatin of these extensions are also given.