Application of uniform design and genetic algorithm in optimization of reversed-phase chromatographic separation

An optimization method based on uniform design in conjunction with genetic algorithm is described. According to the proposed method, the uniform design technique was applied to the design of starting experiments, which can reduce the number of experiments compared with traditional simultaneous methods, such as simplex. And genetic algorithm was used in optimization procedure, which can improve the rapidity of optimal procedure. The hierarchical chromatographic response function was modified to evaluate the separation equality of a chromatogram. An iterative procedure was adopted to search for the optimal condition to improve the accuracy of predicted retention and the quality of the chromatogram. The optimization procedure was tested in optimization of the chromatographic separation of 11 alkaloids in reversed-phase ion pair chromatography and satisfactory optimal result was obtained. (C) 2003 Elsevier B.V. All rights reserved.

A novel invariant and sequence comparison for DNA

We consider numerical characterization of DNA primary sequence based on the positions of bases (a, t, c, g) and the pairs of bases X, Y in DNA (X, Y=a, t, c, g). This leads to a representation of DNA by a numerical sequence. Then, we extract a novel invariant (molecular connectivity index) from the derived numerical sequences. The suitable invariant can offer a characterization of DNA primary sequence. Finally, we provide an illustration of its utility by making a comparison between ten DNA sequences belonging to beta-globin gene in different species. The evolutionary relationships of ten species we have revealed in this contribution accord with phylogenetic tree properly.

Extended topological indices and prediction of activities of chiral compounds

The activities/properties of two molecules with identical formula but different configuration states of the asymmetric atoms are different. Thus, usually the common topological indices are not suitable. In this study, the chiral topological indices were obtained by extending A(mi) indices suggested by our laboratory and molecular connectivity indices. The modified topologial indices have been used for the studies on D2 for dopamine receptor and a receptor activities of fourteen N-alkylated 3-(3-hydroxypyenyl)-piperidines. It has been observed that selected variables possess low correlations. The results obtained by using multiple regression analysis and artificial neural networks are satisfactory.

A QSAR study of the antiallergic activities of substituted benzamides and their structures

Multiple regression analysis (MRA) and comparative molecular field analysis (CoMFA) have been used in studies of the correlation between the antiallergic activities of substituted benzamides and their structures. The results achieved using Coh IFA based on 3D factors are much better than those obtained using MRA based on mainly 2D structural information. The CoMFA results reveal that the steric effects are more important than the electrostatic effects for the activities of substituted benzamides. (C) 1999 Elsevier Science B.V. All rights reserved.

Contrasting chemical and isotopic compositions of organic matter in Changjiang (Yangtze river) estuarine and East China Sea shelf sediments

To examine the source and preservation of organic matter in the shelf sediments of the East China Sea (ECS), we measured bulk C/N and isotopes, organic biomarkers (n-alkanes and fatty acids) and compound-specific (fatty acids) stable carbon isotope ratios in three sediment cores collected from two sites near the Changjiang Estuary and one in the ECS shelf. Contrasting chemical and isotopic compositions of organic matter were observed between the estuarine and shelf sediments. The concentrations of total n-alkanes and fatty acids in the shelf surface sediments (0-2 cm) were 5-10 times higher than those in estuarine surface sediments but they all decreased rapidly to comparable levels below the surface layer. The compositions of n-alkanes in the estuarine sediments were dominated by C-26-C-33 long-chain n-alkanes with a strong odd-to-even carbon number predominance. In contrast, the composition of n-alkanes in the shelf sediment was dominated by nC(15) to nC(22) compounds. Long-chain (> C-20) fatty acids (terrestrial biomarkers) accounted for a significantly higher fraction in the estuarine sediments compared to that in the shelf sediment, while short-chain (< C-20) saturated and unsaturated fatty acids were more abundant in the shelf surface sediments than in the estuarine sediments. Stable carbon isotopic ratios of individual fatty acids showed a general positive shift from estuarine to shelf sediments, consistent with the variations in bulk delta(CTOCTOC)-C-13. These contrasts between the estuarine and shelf sediments indicate that terrestrial organic matter was mainly deposited within the Changjiang Estuary and inner shelf of ECS. Post-depositional diagenetic processes in the surface sediments rapidly altered the chemical compositions and control the preservation of organic matter in the region.

Hydrogeochemistry of formation water in relation to overpressures and fluid flow in the Qikou Depression of the Bohai bay basin, China

The Qikou Depression is the largest hydrocarbon bearing depression in the western part of the Bohai bay basin, dominated by fan delta and lacustrine strata with volcanic and volcaniclastic rocks. In this study, the formation pressures and hydrochemistry of the formation water in the Qikou depression are investigated. It is found that a significant overpressure occurs in the Dongying (Ed) Formation and the first member (Est), the second member (Es2), the third member (Es3) of the Shahejie Formation. The pressure coefficients commonly range from 1.2 to 1.6 with the highest pressure coefficient being 1.7. The analysis of hydrochemistry data shows that the whole depression is dominated by NaHCO3 water type. The concentration of total dissolved solid (TDS) ranges from 2.13 to 53.16 g/L and shows a distinct vertical variation of salinity and ion ratios. High salinity water (TDS> 10 g/L) occurs below a depth of 2500 m, which coincides with the presence of the overpressured system. However, the increasing trend of TDS is diminished below 3500 m because the generation of organic acids in Qikou Depression is inhibited in the presence of overpressure. The analysis of the relationship among different ions indicates that the present-day characteristics of the formation water result from the albitization of feldspar and the dissolution of sodium-rich silicate minerals and halite in the different hydrochemical and pressure systems. (C) 2009 Elsevier B.V. All rights reserved.

柴达木盆地北缘地区油气成藏过程模拟与含油气系统评价

As an important part of petroleum exploration areas in the west of China, the north part of Qaidam basin is very promising in making great progress for petroleum discovery. But there are still many obstacles to overcome in understanding the process of petroleum formation and evaluation of oil & gas potential because of the complexity of geological evolution in the study area. Based upon the petroleum system theory, the process of petroleum formation is analyzed and the potential of oil & gas is evaluated in different petroleum systems by means of the modeling approach. The geological background for the formation of petroleum systems and the consisting elements of petroleum systems are described in detail. The thickness of strata eroded is estimated by means of vitrinite reflectance modeling, compaction parameter calculating and thickness extrapolating. The buried histories are reconstructed using the transient compaction model, which combines of forward and reverse modeling. The geo-history evolution consists of four stages - sedimentation in different rates with different areas and slow subsidence during Jurassic, uplifting and erosion during Cretaceous, fast subsidence during the early and middle periods of Tertiary, subsidence and uplifting in alternation during the late period of Tertiary and Quaternary. The thermal gradients in the study area are from 2.0 ℃/100m to 2.6 ℃/100m, and the average of heat flow is 50.6 mW/m~2. From the vitrinite reflectance and apatite fission track data, a new approach based up Adaptive Genetic Algorithms for thermal history reconstruction is presented and used to estimate the plaeo-heat flow. The results of modeling show that the heat flow decreased and the basin got cooler from Jurassic to now. Oil generation from kerogens, gas generation from kerogens and gas cracked from oil are modeled by kinetic models. The kinetic parameters are calculated from the data obtained from laboratory experiments. The evolution of source rock maturation is modeled by means of Easy %Ro method. With the reconstruction of geo-histories and thermal histories and hydrocarbon generation, the oil and gas generation intensities for lower and middle Jurassic source rocks in different time are calculated. The results suggest that the source rocks got into maturation during the time of Xiaganchaigou sedimentation. The oil & gas generation centers for lower Jurassic source rocks locate in Yikeyawuru sag, Kunteyi sag and Eboliang area. The centers of generation for middle Jurassic source rocks locate in Saishenteng faulted sag and Yuka faulted sag. With the evidence of bio-markers and isotopes of carbonates, the oil or gas in Lenghusihao, Lenghuwuhao, Nanbaxian and Mahai oilfields is from lower Jurassic source rocks, and the oil or gas in Yuka is from middle Jurassic source rocks. Based up the results of the modeling, the distribution of source rocks and occurrence of oil and gas, there should be two petroleum systems in the study area. The key moments for these two petroleum, J_1-R(!) and J_2-J_3, are at the stages of Xiaganchaigou-Shangyoushashan sedimentation and Xiayoushashan-Shizigou sedimentation. With the kinetic midels for oil generated from kerogen, gas generated from kerogen and oil cracked to gas, the amount of oil and gas generated at different time in the two petroleum systems is calculated. The cumulative amount of oil generated from kerogen, gas generated from kerogen and gas cracked from oil is 409.78 * 10~8t, 360518.40 * 10~8m~3, and 186.50 * 10~8t in J_1-R(!). The amount of oil and gas generated for accumulation is 223.28 * 10~8t and 606692.99 * 10~8m~3 in J_1-R(!). The cumulative amount of oil generated from kerogen, gas generated from kerogen and gas cracked from oil is 29.05 * 10~8t, 23025.29 * 10~8m~3 and 14.42 * 10~8t in J_2-J_3 (!). The amount of oil and gas generated for accumulation is 14.63 * 10~8t and 42055.44 * 10~8m~3 in J_2-J_3 (!). The total oil and gas potential is 9.52 * 10~8t and 1946.25 * 10~8m~3.