化学信息学实验室
2010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
2010
[1] |
Ming Jing, Wensheng Cai, Xueguang Shao |
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Multiblock partial least squares regression based on wavelet transform for quantitative analysis of near infrared spectra |
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Chemometrics and Intelligent Laboratory Systems, 2010, 100(1):22-27 |
[2] |
Xueguang Shao, Xia Wu, Wensheng Cai |
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Growth pattern of truncated octahedra in AlN (N≤ 310) clusters |
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Journal of Physical Chemistry A, 2010, 114(1):29-36 |
[3] |
温亚东, 王毅, 王能如, 马翔, 邵学广 |
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烟草样品近红外光谱的背景校正方法比较 |
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烟草科技, 2010, (1):44-46 |
[4] |
Lei Xu, Xueguang Shao, Wensheng Cai |
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Electronic structures, stabilities, and spectroscopies of the fullerene derivatives C68X4 (X = H, F, Cl) |
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Journal of Molecular Structure: THEOCHEM, 2010, 945(1-3):33-38 |
[5] |
Heng Xu, Wensheng Cai, Xueguang Shao |
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Weighted partial least squares regression by variable grouping strategy for multivariate calibration of near infrared spectra |
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Analytical Methods, 2010, 2:289-294 |
[6] |
刘倩, 孙培艳, 高振会, 蔡文生, 邵学广 |
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衰减全反射傅里叶变换红外光谱技术结合模式识别进行油品鉴别 |
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光谱学与光谱分析, 2010, 30(3):663-666 |
[7] |
Xueguang Shao, Xihui Bian, Wensheng Cai |
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An improved boosting partial least squares method for near-infrared spectroscopic quantitative analysis |
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Analytica Chimica Acta, 2010, 666(1-2):32-37 |
[8] |
Yingzhe Liu, Christophe Chipot, Xueguang Shao, Wensheng Cai |
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Solubilizing carbon nanotubes through noncovalent functionalization. Insight from the reversible wrapping of alginic acid around a single-walled carbon nanotube |
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Journal of Physical Chemistry B, 2010, 114(17):5783-5789 |
[9] |
Tingting Sun, Xueguang Shao, Wensheng Cai |
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Self-assembly behavior of ß-cyclodextrin and imipramine. A Free energy perturbation study |
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Chemical Physics, 2010, 371:84-90 |
[10] |
Peng Liu, Wensheng Cai, Christophe Chipot, Xueguang Shao |
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Thermodynamic insights into the dynamic switching of a cyclodextrin in a bistable molecular shuttle |
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Journal of Physical Chemistry Letters, 2010, 1:1776-1780 |
[11] |
王腾,蔡文生,邵学广 |
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环糊精的理论计算 |
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化学进展,2010, 22(05):803-811 |
[12] |
Ming Jing, Wensheng Cai, Xueguang Shao |
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Quantitative determination of the components in corn and tobacco samples by using near-infrared spectroscopy and multiblock partial least squares |
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Analytical Letters, 2010, 43(12):1910-1921 |
[13] |
Xueguang Shao, Jun Kang, Wensheng Cai |
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Quantitative determination by temperature dependent near-infrared spectra |
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Talanta, 2010, 82:1017-1021 |
[14] |
Xihui Bian, Wensheng Cai, Xueguang Shao, Da Chen, Edward R. Grant |
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Detecting influential observations by cluster analysis and Monte Carlo cross-validation |
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Analyst, 2010, 135:2841-2847 |
[15] |
Xueguang Shao, Xihui Bian, Jingjing Liu, Min Zhang, Wensheng Cai |
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Multivariate calibration methods in near infrared spectroscopic analysis |
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Analytical Methods, 2010, 2:1662-1666 |
[16] |
Xueguang Shao, Nan Sheng, Wensheng Cai |
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Quantitative analysis of chromium(VI) in dilute solution by using adsorption and diffuse reflectance near-infrared spectroscopy |
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Chinese Journal of Chemistry, 2010, 28(10):2009-2014 |
[17] |
Xueguang Shao, Xia Wu, Wensheng Cai |
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Configuration of the surface atoms in AlN (270 ≤ N ≤ 500) clusters |
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Journal of Physical Chemistry A, 2010, 114(49):12813-12818 |