On highly discriminating molecular topological index

A highly discriminating molecular topological index, EAID, is proposed based on the extended adjacency matrix. A systematic search for degeneracy was performed for 3 807 434 alkane trees, 202 558 complex cyclic or polycyclic graphs, and 430 472 structures containing heteroatoms. No counterexamples (two or more nonisomorphic structures with the same EAID number) were found. This is a hitherto unheard of power of discrimination. Thus EAID might be possibly used as supplementary reference for CAS Registry Numbers for structure documentation.

Study on structure-property relationships between color reagents and sensitivity of color reactions with yttrium by topological indices

In this paper, three topological indices, Am-1, Am-2, and Am-3, multivariate analysis in structure-property studies. The topological indices of twenty asymmetrical phosphosphono bisazo derivatives of chromotropic acid have been calculated. The structure-property relationships between color reagents and molar absorptivity of color reactions with yttrium have been studied by A(m) indices and structure selective factors. Good results have been obtained by using correlation equation to predict the molar absorptivity of new color reagents.

A new topological index for the Changchun institute of applied chemistry C-13 NMR information system

A method to assign a single number representation for each atom (node) in a molecular graph, Atomic IDentification (AID) number, is proposed based on the counts of weighted paths terminated on that atom. Then, a new topological index, Molecular IDentification (MID) number is developed from AID. The MID is tested systematically, over half a million of structures are examined, and MID shows high discrimination for various structural isomers. Thus it can be used for documentation in the Changchun Institute of Chemistry C-13 NMR information system.

Studies on structure-property relationship between color reagents and contrast of their color reactions with cerium by topological indices

In this paper, three topological indices A(m1), A(m2) and A(m3) have been applied to multivariate analysis in structure property relationship studies. The topological indices oi fourty-three asymmetrical phosphono bisazo derivatives of chromotropic acid have been calculated, The structure-property relationship between color reagents and contrast of color reactions with cerium has been studied by A, indices and structure selective factors, Good results have been obtained.

STUDIES ON STRUCTURE-PROPERTY RELATIONSHIP BETWEEN COLOR REAGENTS AND SENSITIVITY OF THEIR COLOR-REACTIONS WITH YTTERBIUM BY TOPOLOGICAL INDEXES

In this paper A, topological indices and molecular connectivity inidces have been applied to multivariate analysis in structure-property studies. The topological indices of twenty asymmetrical phosphone bisazo derivatives of chromotropic acid have been calculated. The structure-property relationships between color reagents and molar absorptivity of color reactions with ytterbium have been studied by A(m) indices and molecular connectivity indices. Good results have been obtained.

NEW TOPOLOGICAL INDEX AND PREDICTION OF PHASE-TRANSFER ENERGY FOR PROTONATED AMINES AND TETRAALKYLAMINES IONS

The applications of new topological indices A(x1)-A(x3) suggested in our laboratory for the prediction of Gibbs energy values of phase transfer (water to nitrobenzene) of amine ions are described with satisfactory results. Multiple regression analysis and neural network were employed simultaneously in this study.

ON HALL AND KIERS TOPOLOGICAL STATE AND TOTAL TOPOLOGICAL INDEX

The topological state and the total topological index, tau, have been tested systematically. Counterexamples are provided proving that the topological state method cannot determine classes of symmetrically equivalent atoms in a molecule fully correct. The

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

PREDICTION OF THE GIBBS ENERGY OF ION TRANSFER ACROSS THE WATER NITROBENZENE INTERFACE USING 3 NEW TOPOLOGICAL INDEXES

Correlation analysis of the standard Gibbs energy for a series of tetraalkylammonium ions, protonated substituted ethylenediamine derivatives and protonated aromatic amine derivatives using three new topological indices Ax1, Ax2 and Ax has been studied. T

STUDY ON STRUCTURE-ACTIVITY-RELATIONSHIPS OF ORGANIC-COMPOUNDS - 3 NEW TOPOLOGICAL INDEXES AND THEIR APPLICATIONS

In this paper, three new topological indices, A(x1), A(x2), and A(x3), have been developed for use in multivariate analysis in structure-property relationship (SPR) and structure-activity relationship (SAR) studies. Good results have been obtained by using them to predict the physical and chemical properties and biological activities of some organic compounds.

A NEW TOPOLOGICAL INDEX FOR RESEARCH ON STRUCTURE-PROPERTY RELATIONSHIPS OF ALKANES

in this Raper, based on distance matrix and branch vertex of atomes in a molecule, a new topological index (Y(x)) has been developed to be used in research on physical and chemical properties of alkanes. It is concluded that this index bears good structure selectivity and relativity when the results from index were compared with that of other ones.

A NEWLY PROPOSED MOLECULAR TOPOLOGICAL INDEX FOR THE DISCRIMINATION OF CIS/TRANS ISOMERS AND FOR THE STUDIES OF QSAR/QSPR

A new topological index, the general a(N)-index (GAI), on quantum chemistry, is described in this paper. The GAI can be applied to molecules that contain heteroatoms and multiple bonds, and performs well in distinguishing cis/trans isomers. The relationships between the GAIs and physicochemical properties of olefins and neutral phosphorus compounds were observed with satisfactory results.

序列视觉信息整合的特性与机制

One of the great puzzles in the psychology of visual perception is that the visual world appears to be a coherent whole despite our viewing it through temporally discontinuous series of eye fixations. The investigators attempted to explain this puzzle from the perspective of sequential visual information integration. In recent years, investigators hypothesized that information maintained in the visual short-term memory (VSTM) could become visual mental images gradually during time delay in visual buffer and integrated with information perceived currently. Some elementary studies had been carried out to investigate the integration between VSTM and visual percepts, but further research is required to account for several questions on the spatial-temporal characteristics, information representation and mechanism of integrating sequential visual information. Based on the theory of similarity between visual mental image and visual perception, this research (including three studies) employed the temporal integration paradigm and empty cell localization task to further explore the spatial-temporal characteristics, information representation and mechanism of integrating sequential visual information (sequential arrays). The purpose of study 1 was to further explore the temporal characteristics of sequential visual information integration by examining the effects of encoding time of sequential stimuli on the integration of sequential visual information. The purpose of study 2 was to further explore the spatial characteristics of sequential visual information integration by investigating the effects of spatial characteristics change on the integration of sequential visual information. The purpose of study 3 was to explore the information representation of information maintained in the VSTM and integration mechanism in the process of integrating sequential visual information by employing the behavioral experiments and eye tracking technology. The results indicated that: (1) Sequential arrays could be integrated without strategic instruction. Increasing the duration of the first array could cause improvement in performance and increasing the duration of the second array could not improve the performance. Temporal correlation model was not fit to explain the sequential array integration under long-ISI conditions. (2) Stimuli complexity influenced not only the overall performance of sequential arrays but also the values of ISI at asymptotic level of performance. Sequential arrays still could be integrated when the spatial characteristics of sequential arrays changed. During ISI, constructing and manipulating of visual mental image of array 1 were two separate processing phases. (3) During integrating sequential arrays, people represented the pattern constituted by the objects' image maintained in the VSTM and the topological characteristics of the objects' image had some impact on fixation location. The image-perception integration hypothesis was supported when the number of dots in array 1 was less than empty cells, and the convert-and-compare hypothesis was supported when the number of the dot in array 1 was equal to or more than empty cells. These findings not only contribute to make people understand the process of sequential visual information integration better, but also have significant practical application in the design of visual interface.