化学信息学实验室
2009年发表的部分论文目录
2019
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2018
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2017
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2016
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2015
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2014
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2013
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2012
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2011
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2010
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2009
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2008
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2007
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2006
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2005
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2004
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2003
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2002
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2001
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2000
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1999
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1998
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1997
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1996
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1995
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Books
2009
[1] |
Yong Hao, Wensheng Cai, Xueguang Shao |
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A strategy for enhancing the quantitative determination ability of the diffuse reflectance near-infrared spectroscopy |
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2009, 72:115-119 |
[2] |
Zhichao Liu, Wensheng Cai, Xueguang Shao |
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A weighted multiscale regression for multivariate calibration of near infrared spectra |
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Analyst, 2009, 134:261-266 |
[3] |
Zhichao Liu, Wensheng Cai, Xueguang Shao |
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High-throughput approach for analysis of multicomponent gas chromatographic – mass spectrometric signals |
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Journal of Chromatography A, 2009, 1216:1469-1475 |
[4] |
郝勇, 蔡文生, 邵学广 |
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复杂样品近红外光谱定量分析模型的构建方法 |
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高等学校化学学报, 2009, 30(1):28-31 |
[5] |
Fujuan Li, Qian Liu, Wensheng Cai, Xueguang Shao |
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Analysis of scopoletin and caffeic acid in tobacco by GC–MS after a rapid derivatization procedure |
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Chromatographia, 2009, 69(7-8):743-748 |
[6] |
Heng Xu, Zhichao Liu, Wensheng Cai, Xueguang Shao |
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A wavelength selection method based on randomization test for near-infrared spectral analysis |
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Chemometrics and Intelligent Laboratory Systems, 2009, 97:189-193 |
[7] |
Wensheng Cai, Tingting Sun, Peng Liu, Christophe Chipot, Xueguang Shao |
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Inclusion mechanism of steroid drugs into beta-cyclodextrins.insights from free energy calculations |
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Journal of Physical Chemistry B, 2009, 113(22):7836-7843 |
[8] |
Bingchun Xue, Xueguang Shao, Wensheng Cai |
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Comparison of the properties of bent and straight single-walled carbon nanotube intramolecular junctions |
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Journal of Chemical Theory and Computation, 2009, 5(6):1554-1559 |
[9] |
Nan Sheng, Wensheng Cai, Xueguang Shao |
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An approach by using near-infrared diffuse reflectance spectroscopy and resin adsorption for the determination of copper, cobalt and nickel ions in dilute solution |
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Talanta, 2009, 79:339-343 |
[10] |
Zhichao Liu, Xiang Ma, Yadong Wen, Yi Wang, Wensheng Cai, Xueguang Shao |
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A practical approach for near infrared spectral quantitative analysis of complex samples using partial least squares modeling |
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Science in China Series B-Chemistry, 2009, 52(7):1021-1027 |
[11] |
Shao Xueguang, Chen Da, Xu Heng, Liu Zhichao, Cai Wensheng |
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Improving the robustness and stability of partial least squares regression for near-infrared spectral analysis |
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Chinese Journal of Chemistry, 2009, 27:1328-1332 |
[12] |
Xia Wu, Wensheng Cai, Xueguang Shao |
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Optimization of bimetallic Cu-Au and Ag-Au clusters by using a modified adaptive immune optimization algorithm |
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Journal of Computational Chemistry, 2009, 30(13):1992-2000 |
[13] |
Xia Wu, Wensheng Cai, Xueguang Shao |
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A dynamic lattice searching method with rotation operation for optimization of large clusters |
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Chemical Physics, 2009, 363:72-77 |
[14] |
Xueguang Shao, Zhichao Liu, Wensheng Cai |
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Extraction of chemical information from complex analytical signals by a non-negative independent component analysis |
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Analyst, 2009, 134:2095-2099 |
[15] |
Lei Xu, Xueguang Shao, Wensheng Cai |
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Structure, stability, and thermochemistry of the fullerene derivatives C64X6 (X = H, F, Cl) |
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Journal of Physical Chemistry A, 2009, 113(40): 10839-10844 |
[16] |
邵学广,刘智超,蔡文生 |
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免疫算法:一种新的多组分重叠色谱信号的解析方法 |
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色谱, 2009, 27(5): 648-654 |
[17] |
Xueguang Shao, Zhichao Liu, Wensheng Cai |
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Resolving multi-component overlapping GC-MS signals by immune algorithms |
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Trends in Analytical Chemistry, 2009, 28(11): 1312-1321 |
[18] |
Xueguang Shao, Xia Wu, Wensheng Cai |
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Dynamic lattice searching methods for optimization of clusters |
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Frontiers of Chemistry in China, 2009, 4(4): 335-342 |