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.

Seasonal patterns of gross primary production and ecosystem respiration in an alpine meadow ecosystem on the Qinghai-Tibetan Plateau

We measured the net ecosystem CO2 exchange (NEE) in an alpine meadow ecosystem (latitude 37degrees29'-45'N, longitude 101degrees12'-23'E, 3250 m above sea level) on the Qinghai-Tibetan Plateau throughout 2002 by the eddy covariance method to examine the carbon dynamics and budget on this unique plateau. Diurnal changes in gross primary production (GPP) and ecosystem respiration (R-e) showed that an afternoon increase of NEE was highly associated with an increase of R-e. Seasonal changes in GPP corresponded well to changes in the leaf area index and daily photosynthetic photon flux density. The ratio of GPP/R-e was high and reached about 2.0 during the peak growing season, which indicates that mainly autotrophic respiration controlled the carbon dynamics of the ecosystem. Seasonal changes in mean GPP and R-e showed compensatory behavior as reported for temperate and Mediterranean ecosystems, but those of GPP(max) and R-emax were poorly synchronized. The alpine ecosystem exhibited lower GPP (575 g C m(-2) y(-1)) than, but net ecosystem production (78.5 g C m(-2) y(-1)) similar to, that of subalpine forest ecosystems. The results suggest that the alpine meadow behaved as a CO2 sink during the 1-year measurement period but apparently sequestered a rather small amount of C in comparison with similar alpine ecosystems.

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.

东营凹陷沙三中亚段湖相浊积岩储层特征及油气成藏规律研究

Turbidity sandstone reservoirs have been an important field of hydrocarbon exploration and development in the basins all over the world, as well as in China. Lithologic pools are composed of turbidity sandstones and other sandstones are frequently found in the Jiyang Depression that is a Mesozoic-Cenozoic non-marine oil-bearing basin. The Dongying Sag lies in the sedimentary center of the basin. The subtle traps with turbidity reservoirs are generally difficult to be predicted and described by using current techniques. The studies on turbidity reservoirs plays thus an important theoretical and theoretical practical role in exploration and development in the Jiyang Depression. The attention is, in this thesis, focused on the petrologic properties and oil accumulating behaviors in lake turbidity sedimentary systems in the middle part of the third section of Shahejie Formation in the Dongying Sag, especially in Dongxin area, which lies on the central uplift of the Sag. The paper has disclosed the origin types of turbidity sandstones, distribution pattern and controlling factors of turbidity sandstones, and set up hydrocarbon accumulation patterns of the middle part of the third section of Shahejie Formation in Dongxin, based on nonmarine high resolution sequence stratigraphy, event sedimentology and new theories of hydrocarbon forming. By studying prediction method and technology of turbidity sandstone reservoirs, using precise geological model developing, new techniques of high resolution seismic inversion constrained by logging, the paper has forecast low permeability turbidity sandstone reservoirs and pointed out advantage exploration aims to progressive exploration and development. The paper has obtained mainly many productions and acknowledges as follows: 1.Turbidity sandstone reservoirs of the third section of Shahejie Formationin Dongying Sag are formed in such specifical geological background as rift and extension of basin. The inherited Dongying delta and transgression make up many turbidity distribution areas by overlaying and joining together. The hydrocarbon migrates from depression area to adjacent turbidity sandstone continuously. Accumulation area which is sufficient in oil is formed. 2.The paper has confirmed distinguishable sign of sequence boundary , established stratigraphic framework of Dongying Sag and realized isotime stratigraphic correlation. Es3 of Dongying delta is divided into eleven stages. Among them, the second period of the lower section in Es3, the sixth period of the middle section in Es3, the third period of the upper section in Es3 correspond to eleven sedimentary isotime surface in seismic profile, namely Es3 is classified into eleven Formations. 3.According to such the features of turbidity sandstone as deep in burial, small in area, strong in subtle property, overlaying and joining together and occurring in groups, management through fault and space variations of restriction quantum are realized and the forecast precision of turbidity sandstone by using precise geological model developing, new techniques of high resolution seismic inversion constrained by logging, based on the analysis of all kinds of interwell seismic inversion techniques. 4.According to the features of low permeable turbidity sandstone reservoirs, new method of log interpretation model is put forward. At the same time, distinguish technology of familiar low resistivity oil layer in the turbidity sandstone reservoirs is studied based on petrophysical laboratory work and "four properties" interrelationship between lithological physical Jogging and bearing hydrocarbon properties. Log interpretation model and reservoir index interpretation model of low resistivity oil layer are set up. So the log interpretation precision is improved. 5.The evolution law and its difference of the turbidity sandstone are embodies as follows: the source of sediments come from the south and east of the study area in the middle period of Es3. East source of sediments is pushed from west to east. However, the south source supply of sediments in the early and middle period of Es3 is in full, especially in Es3. subsequently, the supply is decreased gradually. Turbidity fan moves back toward the south and the size of fan is minished accordingly. The characteristic of turbidity sandstone in Dongying Sag is different in different structural positions. Dongxin in the middle-east of the central lift and Niuzhuang Sag He in Dongying delta front and prodelta deep lake subfacies. Although the turbidity sandstone of the two areas root in the Dongying delta sedimentary system, the sand body has different remarkably characteristic. 6.The sedimentary model of the turbiditys in study area have three types as follows: (1) collapse turbidity fan in respect of delta; (2) fault trench turbidity fan; (3) other types of microturbidity sandstone. Middle fan and outer fan, can be found mainly in sublacustrine fan. Middle fan includes braided channel microfacies, central microfacies and braided interchannel microfacies, which is main prospecting oil-bearing subfacies. The middle section of the third section of Shahejie Formation in study area (for example the central lift) can be divided into middle-lower and upper part. The middle-lower part is characteristic of turbidity fan. The upper part is sedimented mainly by delta-collapse fan. 7.The turbidity reservoirs of the middle part of the third section of Shahejie Formation in study area characterize by low maturity both in component and texture, strong in diagenesis and low in permeability. The reservoir can be classified into four types. Type III is the body of reservoir and comprises two types of H a and HI b. M a belongs to middle porosity - low permeability reservoir and distributes in the central lift. Hlb belongs to low porosity - low permeability and distributes in Haojia region. 8.A11 single sand body of lens turbidity reservoir of the middle part of the third section of Shahejie Formation in study area are surrounded by thick dark source rocks. The oil-water system is complex and behaves that every sandstone is single seal unit. The water body is 1/3-1-5 of the sand body. The edge water is not active. The gas exists in the top of reservoir in the form of mixed gas. For far-range turbidity fan with big scale channel, the area and volume of sand body is large and the gap is big in oil packing degree. There are lots of edge water and bottom water, and the latter increases rapidly during the course of development. 9.By exerting the modern hydrocarbon forming theories, the third section of Shahejie Formation in study area belongs to abnormally pressured fluid compartment. The lithological reservoir of the third section of Shahejie Formation is formed in the compartment. The reservoir-formed dynamic system belongs to lower self-source enclosed type. The result and the practice indicate that the form and accumulation of lithological oil reservoirs are controlled by the temperature and pressure of stratum, microfacies, thickness of sand body, fault and reservoir heterogeneity. 10. Based on studies above, the emphases focus on in south and north part of Dongying structure, west Dongxin region and south part Xinzhen structure in the application of production. The practice proves that the turbidity sandstone reservoirs in Ying 11 block and the fault-lithological reservoirs in Xin 133 block have been obtained significant breakthrough. The next target is still sandstone groups of the third section of Shahejie Formation in the bordering areas of Dongxin region for instance Xin 149 area, He 89 area, Ying 8 area etc.