Correlation analysis of the structures and gas-liquid chromatographic retention indices of amines

Quantitative structure-retention relationship(QSRR) was studied for amines to gas-liquid chromatography on three stationary phases of different polarities with the topological indices A(m) (A(m1), A(m2), A(m3)) and gravitational index GI. The algorithm of "Leaps and Bounds" was performed for selection of the variables. And the multi-regression and the quasi-Newton neural networks were employed for the calculation with better results.

Quantitative structure-property relationship research to the analysis of photoionization sensitivity of organic compounds in gas chromatography

The A(m) index and molecular connectivity index were used for studying the photoionization sensitivity of some organic compounds in gas chromatography. The analysis of structure-property relationship between the photoionization sensitivity of the compounds and the A(m) indices or molecular connectivity indices has been carried out. The genetic algorighm was used to build the correlation model in this field. The results demonstrate that the property of compounds can be described by both A(m) indices and molecular connectivity indices, and the mathematical model obtained by the genetic algorithm was better than that by multivariate regression analysis.

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.

Study on relationship between partition coefficient of compounds and topological indices

In this work, the A(m) indices and the molecular connectivity indices of fifty aromatic compounds have been calculated, and applied for studying on relationship between partition coefficient and structure of aromatic compounds. The results demonstrate that the property of compounds can be described better with revisionary A(m) indices.

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.

STRUCTURE-PROPERTY RELATIONSHIP BETWEEN HALF-WAVE POTENTIALS OF ORGANIC-COMPOUNDS AND THEIR TOPOLOGY

A significant correlation was found between half-wave potentials of organic compounds and their topological indices, A(x1), A(x2), and A(x3). The simplicity of calculation of the index from the connectivity in the molecular skeleton, together with the significant correlation, indicates its practical value. Good results have been obtained by using them to predict the half-wave potentials of some organic compounds.

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 SCHEME FOR ASSIGNMENT OF A CANONICAL CONNECTION TABLE

A new algorithm for deriving canonical numbering of atoms in a molecular graph has been developed. Some graph invariants, such as node properties, degree (connectivity), topological path, the smallest node ring index, etc., are encoded together to partit

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.

GENERAL ALPHA-N INDEX AND ITS APPLICATION .1. GENERAL ALPHA-N INDEX AND ITS APPLICATION IN THE EXTRACTION OF Y, CE, U, AND TH BY NEUTRAL PHOSPHORUS EXTRACTANCTS

The general a(N) index is established for molecules containing heteroatoms, rings, and multiple bonds. The general a(N) index is able to describe molecules with minute differences in structure and can also reveal the properties of molecules. This theory is successfully applied to the case of neutral phosphorus extractants. Both the molecular polarity and steric effect are characterized by the general a(N) index. The relationships between these properties and the distribution ratios for extracting Y, Ce, U, and Th are also shown by the general a(N) index.

Pervasive autocorrelation of the chemical index of alteration in sedimentary profiles and its palaeoenvironmental implications

The chemical index of alteration has been used widely for reconstruction of the palaeoclimate. However, the mechanisms and environmental factors controlling the chemical index of alteration of sediments are not yet fully understood. In this study, autocorrelations of the chemical index of alteration in nine sedimentary profiles, from both the land and the sea, spanning different geological times, are discussed. The sediments of these profiles have different origins (dust, fluvial or ocean sediments) and are from various climate situations and sedimentary environments. Autocorrelations of chemical index of alteration series are ubiquitously evident in all profiles. It is suggested here that autocorrelations may be caused by post-depositional changes such as persistent weathering and diagenesis. As a result, the chemical index of alteration may not reflect climatic conditions during the time of sediment deposition. This study strongly recommends the confirmation of the reliability and veracity of the chemical index of alteration before it is adopted to evaluate the weathering degree of parent rocks and to reconstruct the past climate. Significant autocorrelations in loess profiles were specifically observed, suggesting that the existing understanding of loess deposition in terms of climate conditions requires re-examination, and that previous reconstructions of rapid climate changes (for example, in centennial-millennial scales) should be treated with caution.

Feeding habits of Calanus sinicus (Crustacea : Copepoda) during spring and autumn in the Bohai Sea studied with the herbivore index

Pigment ingestion rate (PIR) and egg production rate (EPR) of the dominant copepod Calanus sinicus, as well as chlorophyll-a concentration and phytoplankton assemblages were measured in the Bohai Sea, North China in June 1997, October 1998 and May 1999. A herbivore index (H) was also calculated as the carbon specific ratio of PIR and EPR, in order to investigate its feeding habits in the spring and autumn phytoplankton bloom respectively. On average, chlorophyll-a concentration was relatively similar (1-1.34 mg m(-3)) in the three cruises, but PIR was quite different. It was 3.24 mu g C female(-1) d(-1) in October, equivalent to one half of the PIR for June and one third of the PIR for May. Average EPR was highest in May, and quite similar during the other two months. According to H values, herbivorous feeding contributed 100% of the egg production of C. sinicus in June, 82.5% in May, but only 47.8% in October. It is possible that omnivorous feeding of C. sinicus in October was induced by a prevalence of large-sized diatoms and sufficient non-phytoplankton food resources during the autumn bloom period.

Assessing the potential of VEGETATION sensor data for mapping snow and ice cover: a Normalized Difference Snow and Ice Index

The VEGETATION (VGT) sensor in SPOT 4 has four spectral bands that are equivalent to Landsat Thematic Mapper (TM) bands (blue, red, near-infrared and mid-infrared spectral bands) and provides daily images of the global land surface at a 1-km spatial resolution. We propose a new index for identifying and mapping of snow ice cover, namely the Normalized Difference Snow/Ice Index (NDSII), which uses reflectance values of red and mid-infrared spectral bands of Landsat TM and VGT. For Landsat TM data, NDSII is calculated as NDSIITM =(TM3 -TM5)/(TM3 +TM5); for VGT data, NDSII is calculated as NDSIIVGT =(B2- MIR)/(B2 + MIR). As a case study we used a Landsat TM image that covers the eastern part of the Qilian mountain range in the Qinghai-Xizang (Tibetan) plateau of China. NDSIITM gave similar estimates of the area and spatial distribution of snow/ice cover to the Normalized Difference Snow Index (NDSI=(TM2-TM5)/(TM2+TM5)) which has been proposed by Hall et al. The results indicated that the VGT sensor might have the potential for operational monitoring and mapping of snow/ice cover from regional to global scales, when using NDSIIVGT.

中低纬度变化磁场的暴时特征研究

Magnetic storm is a kind of severe disturbances in the whole solar-earth electromagnetic space. It has significant effects on communication, electric power, oil transport pipe and human activities in space. Therefore, magnetic storms are worth for applications systems, not only being a favorable issue for scientists. In this paper, the spatial and temporal distributions of the magnetic fields produced by the magnetosphere-ionosphere current systems during storms are studied. Four parts are included in this paper decomposion of different disturbances with different origins, topological structure of the ring current, the asymmetric characteristics of the ring current, and the statistic peculiarities of the day-to-day variability (DTD) of Sq. 1 The decomposition of magnetic disturbances at mid-low latitudes and its evolutions during storms Transient variations in the geomagnetic field recorded at mid-low latitudes mainly include the storm-time variation (Dst), solar quiet daily variation (Sq) and disturbance daily variation (SD). With the data of the geomagnetic meridian chain observatories in China, 25 storms during the period of 1997 to 1999 have been analyzed. According to the features of different variations, a method of “three-steps decomposition” is developed by using the method of Natural Orthogonal Components (NOC), Correlation Analysis and Fourier Analysis to separate those three components in turn. The results show that, the first eigenmode by the MNOC clearly describing the special distribution and temporal evolution of storm-time variation, in addition, Correlation Analysis and Fourier Analysis offer a useful method to extract the Sq and SD variations. The latitudinal shift of the Sq current focus seems to be the principal reason of the day-to-day variaitons in the daily range of Sq. The magnitude of SD reaches a maximum during the main phase, and then gradually decreases. 2 The topology structure of the ring current during storms Both the mechanism of the ring current and the geomagnetic data suggest that the central plane of the ring current is declining to the geomagnetic equator plane with a tilt angle δ. Using the H and Z component data at two stations in a meridian chain, we deduce a new parameter describing the invariable peculiarity of different storms. Then the δ angle is calculated by using the data from a meridian chain and tested with the ERC model. Finally the deduced tilt angles are used to modify Dst index. 3 The asymmetric characteristics of the ring current during storms The variations of the geomagnetic field at mid-low latitudes show a significant dawn-dusk asymmetry, resulting from the superposition of the fields from the symmetric ring current and the partial ring current. On the basis of the data from the 20°E, 30°E meridian chains and 30°N latitudinal chain, the dawn-dusk asymmetry is investigated by using three methods, namely, statistic analysis, ring current model calculation and typical event analysis. This characteristic implies the asymmetry of the spatial distribution of the ring current. In addition, during the main phase after the sudden commencement (SC), H field increases and reaches maximum around noontime, implying the effect of the Chapman-Ferraro current. 4 The statistic characteristics of the day-to-day variability and its mechanism The day-to-day variability of the geomagnetic Sq field is studied by using the magnetic data from a meridian chain of magnetometers along 120° E longitude. The method of NOC is applied to separate the Sq variation from complicated disturbances. The first eigenmode with the largest eigenvalue represents fairly well the Sq variation with a conspicuous day-to-day variability in the daily range. For the stations on the same north- or south-side of the Sq current system focus, the day-to-day variations show a positive correlation. In contrast, for the stations on the different sides of the Sq focus, they show a negative correlation, suggesting an important role of latitudinal shift of the Sq current system focus to the day-to-day variability of the Sq daily range. The Sq daily range is correlated with the magnetic indices Ap and Dst in a peculiar way: on some severe disturbed days, noticeably enhancements of the Sq are observed, implying increases of the ionospheric conductivities and/or tidal wind velocities; on other severe disturbed days, however, dramatically reduced Sq variations occur, suggesting dominant effects of the ‘disturbance dynamo’ process.