New uniform algorithm to predict reversed phase retention values under different gradient conditions

A new numerical emulation algorithm was established to calculate retention parameters in RP-HPLC with several retention times under different linear or nonlinear binary gradient elution conditions and further predict the retention time under any other binary gradient conditions. A program was written according to this algorithm and nine solutes were used to test the program. The prediction results were excellent. The maximum relative error of predicted retention time was less than 0.45%. (C) 2002 Elsevier Science B.V. All rights reserved.

accurate and self-consistent ocean color algorithm:simultaneous retrieval of aerosol optical properties and chlorphyll concentrations

A new algorithm has been developed for simultaneous retrieval of aerosol optical properties and chlorophyll concentrations in case I waters. This algorithm is based on an improved complete model for the inherent optical properties and accurate simulations of the radiative transfer process in the coupled atmosphere-ocean system. It has been tested against synthetic radiances generated for the Sea-Viewing Wide Field-of-View Sensor (SeaWiFS) channels and has been shown to be robust and accurate. A unique feature of this algorithm is that it uses the measured radiances in both near-IR and visible channels to find that combination of chlorophyll concentration and aerosol optical properties that minimizes the error across the spectrum. Thus the error in the retrieved quantities can be quantified.

value-based multiple software projects scheduling with genetic algorithm

Chinese Acad Sci, ISCAS Lab Internet Software Technologies

VGIS-COLLIDE: an effective collision detection algorithm for

Collision detection is an important component in simulation applications which are based on virtual geographic information system (VGIS). In this paper, an effective collision detection algorithm for multiple objects in VGIS, VGIS-COLLIDE, is presented. The algorithm firstly integrates existing quadtree, which is the global hierarchical structure of VGIS, with axis-aligned bounding box of object to perform the broad-phase of collision detection. After that, exact collision detection between two objects which have passed the broad-phase of collision detection is performed. The algorithm makes no assumption about input primitives or object's motion and is directly applicable to all triangulated models. It can be applicable to both rigid and deformable objects without preprocessing. The performance of the algorithm has been demonstrated in several environments consisting of a high number of objects with hundreds of thousands of triangles.

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