Study on QSPR of alcohols with a novel edge connectivity index F-m

A novel edge degree f(i) for heteroatom and multiple bonds in molecular graph is derived on the basis of the edge degree delta(e(r)). A novel edge connectivity index F-m is introduced. The multiple linear regression by using the edge connectivity index F-m and alcohol-type parameter delta, alcohol-distance parameter L can provide high-quality QSPR models for the normal boiling points (BPs), molar volumes (MVs), molar refraction (MRs), water solubility(log(1/S)) and octanol/water partition (logP) of alcohols with up to 17 non-hydrogen atoms. The results imply that these physical properties may be expressed as a liner combination of the edge connectivity index and alcohol-type parameter, 6, alcohol-distance parameter, L. For the models of the five properties, the correlation coefficient r and the standard errors are 0.9969,3.022; 0.9993, 1.504; 0.9992, 0.446; 0.9924,0.129 and 0.9973,0.123 for BPs, MVs, MRs, log(1/S) and logP, respectively. The cross-validation by using the leave-one-out method demonstrates the models to be highly reliable from the point of view of statistics.

On characterization of organic structures - A highly discriminating molecular topological index

A new molecular topological index, EATI is proposed based on the extended adjacency matrix, It has a hitherto unheard of power of discrimination and can be applied to discriminate various kinds of organic compounds, such as structures containing heteroatoms, etc.. Thus EATI might be possibly used as supplementary reference for CAS Registry Numbers for structure documentation.

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.

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.

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

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.

THE GENERAL AN INDEX AND ITS APPLICATION .4. THE APPLICATION OF GENERAL AN INDEX TO HYDROCARBONS

The general a(N) index (GAI) was used to characterize the cis, trans isomers of hydrocarbons. The best one-variable equations were obtained with GAI for several physicochemical properties of seven pairs of olefin cis, trans isomers. The linear correlation coefficients are in the range of 0.975 to 0.997. GAI was also compared with the other five topological indices, Randic connectivity index chi, Wiener number W, Hosoya index Z, the average distance sum connectivity J proposed by Balaban and a(N) index introduced by Yang, in correlating with the octane number (MON) of heptanes and octanes.

GENERAL ALPHA-N INDEX AND ITS APPLICATION .2. THE CORRELATION BETWEEN THE GENERAL ALPHA-N INDEX AND PHYSICAL-PROPERTIES OF NEUTRAL PHOSPHORUS-COMPOUNDS

The relationship between the alpha-N index and physical properties of neutral phosphorus extractants is studied. Using the general alpha-N index which could describe extractants with minute difference in structure, the good correlation between it and various physical properties of the neutral phosphorus extractants (e.g., densities, refractive index, shift ratio of paper chromatography and IR frequencies of bond P = O) is obtained. The result indicates that general alpha-N index is a good topological index of 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.