化学信息学实验室
2006年发表的部分论文目录

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2006

[1] Jinchao Shen, Zhixiu Xu, Jibao Cai, Xueguang Shao
Determination of pyrethroid residues in tobacco by means of spme and GC/MS with the aid of ultrasonic assisted extraction using water as extracting solvent
Analytical Sciences, 2006, 22(2):241-244
[2] Jinchao Shen, Xueguang Shao
Determination of tobacco alkaloids by GC-MS using cloud point extraction as a preconcentration step
Analytica Chimica Acta, 2006, 561(1-2):83-87
[3] Yi Lin, Wensheng Cai, Xueguang Shao
Comparison studies of fullerenes C72, C74, C76 and C78 by tight-binding Monte Carlo and quantum chemical methods
Journal of Molecular Structure: THEOCHEM, 2006, 760(1-3):153-158
[4] Xueguang Shao, Guoqing Wang, Yu'an Sun, Rongjie Zhang, Kui Xie, Hongli Liu
Determination and characterization of the pyrolysis products of isoprocarb by GC-MS
Journal of Chromatographic Science, 2006, 44(3):141-147
[5] 侯振雨，王伟，蔡文生，邵学广
基于独立成分的局部建模方法及其在近红外光谱分析中的应用研究
计算机与应用化学, 2006, 23(3):224-226
[6] Yanmin Yu, Christophe Chipot, Wensheng Cai, Xueguang Shao
Molecular dynamics study of the inclusion of cholesterol into cyclodextrins
Journal of Physical Chemistry B, 2006, 110(12):6372-6378
[7] Guoqing Wang, Wensheng Cai, Xueguang Shao
A primary study on resolution of overlapping GC-MS signal using mean-field approach independent component analysis
Chemometrics and Intelligent Laboratory Systems, 2006, 82(1-2):137-144
[8] Wensheng Cai, Yanmin Yu, Xueguang Shao
Studies on the Interaction of α-cyclodextrin with phospholipid by a flexible docking algorithm
Chemometrics and Intelligent Laboratory Systems, 2006, 82(1-2):260-268
[9] Xueguang Shao, Wei Wang, Zhenyu Hou, Wensheng Cai
A new regression method based on independent component analysis
Talanta, 2006, 69(3):676-680
[10] Huan Zhan, Longjiu Cheng, Wensheng Cai, Xueguang Shao
A structure optimization method for clusters based on the lattice searching and genetic algorithm
Chemical Physics Letters, 2006, 423(4-6):358-361
[11] Longjiu Cheng, Wensheng Cai, Xueguang Shao
A dynamic lattice searching method for efficient global optimization of Lennard-Jones clusters
Chemical Physics Letters, 2006, 428(6):481-486
[12] Da Chen, Wensheng Cai, Xueguang Shao
A new strategy for calculation of the reference wavelength for pathlength correction in near infrared spectroscopy
Chemometrics and Intelligent Laboratory Systems, 2006, 82(1-2):214-218
[13] Da Chen, Wensheng Cai, Xueguang Shao
A variation of the selection of representative samples for the calibration of near-infrared spectral analysis
Analytical and Bioanalytical Chemistry, 2006, 384(4):941-945
[14] Da Chen, Wensheng Cai, Xueguang Shao
Selection of calibration samples for near-infrared spectral analysis used in the manufacture of tobacco
Analytical and Bioanalytical Chemistry, 2006, 386(2):339-346
[15] Xueguang Shao, Wensheng Cai
Wavelet transform and its applications in high performance liquid chromatography (HPLC) analysis
Chemometrics and Intelligent Laboratory Systems, 2006, 82(1-2):122-129
[16] Zhang Q, Xueguang Shao
A new method for determination of uric acid in urine by high performance liquid chromatography with UV detection method
Chinese Journal of Chemistry, 2006, 24(9):1138-1141
[17] 林艺，蔡文生，邵学广
紧束缚Monte Carlo结合量子化学方法研究富勒烯C72，C74，C76和C78
无机化学学报, 2006, 22(7):1241-1246
[18] 程龙玖，蔡文生，邵学广
团簇结构优化的无偏寻找方法的改进及应用
物理化学学报, 2006, 22(5):591-596
[19] 詹焕，程龙玖，蔡文生，邵学广
遗传算法用于Lennard-Jones团簇的结构优化
物理化学学报, 2006, 22(2):238-242
[20] 张倩，邵学广
免疫亲和色谱法在生物样品分析及环境监测中的应用
色谱, 2006, 24(2):166-170
[21] 邵学广，孙遇安，蔡文生
从色谱指纹图谱评价中药的质量
世界科学技术-中医药现代化, 2006, 8(1):28-33