化学信息学实验室
2009年发表的部分论文目录
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[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 |
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[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 |
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[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 |
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[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 |
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[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 |
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[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 |
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[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 |
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[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 |
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[9] |
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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 |
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[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 |
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[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 |
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[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 |
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[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 |
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[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 |
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[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 |
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[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 |
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[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 |
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[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 |