化学信息学实验室
2009年发表的部分论文目录

2024 | 2023 | 2022 | 2021 | 2020 | 2019 | 2018 | 2017 | 2016 |2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996 | 1995 | Books

---

2009

[1]	Yong Hao, Wensheng Cai, Xueguang Shao
	A strategy for enhancing the quantitative determination ability of the diffuse reflectance near-infrared spectroscopy
	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2009, 72:115-119 doi:10.1016/j.saa.2008.08.011

[2]	Zhichao Liu, Wensheng Cai, Xueguang Shao
	A weighted multiscale regression for multivariate calibration of near infrared spectra
	Analyst, 2009, 134:261-266 doi: 10.1039/b810623a

[3]	Zhichao Liu, Wensheng Cai, Xueguang Shao
	High-throughput approach for analysis of multicomponent gas chromatographic – mass spectrometric signals
	Journal of Chromatography A, 2009, 1216:1469-1475 doi:10.1016/j.chroma.2008.12.098

[4]	郝勇， 蔡文生， 邵学广
	复杂样品近红外光谱定量分析模型的构建方法
	高等学校化学学报, 2009, 30(1):28-31

[5]	Fujuan Li, Qian Liu, Wensheng Cai, Xueguang Shao
	Analysis of scopoletin and caffeic acid in tobacco by GC–MS after a rapid derivatization procedure
	Chromatographia, 2009, 69(7-8):743-748 doi:10.1365/s10337-008-0938-2

[6]	Heng Xu, Zhichao Liu, Wensheng Cai, Xueguang Shao
	A wavelength selection method based on randomization test for near-infrared spectral analysis
	Chemometrics and Intelligent Laboratory Systems, 2009, 97:189-193 doi:10.1016/j.chemolab.2009.04.006

[7]	Wensheng Cai, Tingting Sun, Peng Liu, Christophe Chipot, Xueguang Shao
	Inclusion mechanism of steroid drugs into beta-cyclodextrins.insights from free energy calculations
	Journal of Physical Chemistry B, 2009, 113(22):7836-7843 doi:10.1021/jp901825w

[8]	Bingchun Xue, Xueguang Shao, Wensheng Cai
	Comparison of the properties of bent and straight single-walled carbon nanotube intramolecular junctions
	Journal of Chemical Theory and Computation, 2009, 5(6):1554-1559 doi:10.1021/ct900039v

[9]	Nan Sheng, Wensheng Cai, Xueguang Shao
	An approach by using near-infrared diffuse reflectance spectroscopy and resin adsorption for the determination of copper, cobalt and nickel ions in dilute solution
	Talanta, 2009, 79:339-343 doi:10.1016/j.talanta.2009.03.059

[10]	Zhichao Liu, Xiang Ma, Yadong Wen, Yi Wang, Wensheng Cai, Xueguang Shao
	A practical approach for near infrared spectral quantitative analysis of complex samples using partial least squares modeling
	Science in China Series B-Chemistry, 2009, 52(7):1021-1027 doi:10.1007/s11426-009-0110-3

[11]	Shao Xueguang, Chen Da, Xu Heng, Liu Zhichao, Cai Wensheng
	Improving the robustness and stability of partial least squares regression for near-infrared spectral analysis
	Chinese Journal of Chemistry, 2009, 27:1328-1332 doi:10.1002/cjoc.200990222

[12]	Xia Wu, Wensheng Cai, Xueguang Shao
	Optimization of bimetallic Cu-Au and Ag-Au clusters by using a modified adaptive immune optimization algorithm
	Journal of Computational Chemistry, 2009, 30(13):1992-2000 doi:10.1002/jcc.21197

[13]	Xia Wu, Wensheng Cai, Xueguang Shao
	A dynamic lattice searching method with rotation operation for optimization of large clusters
	Chemical Physics, 2009, 363:72-77 doi:10.1016/j.chemphys.2009.08.001

[14]	Xueguang Shao, Zhichao Liu, Wensheng Cai
	Extraction of chemical information from complex analytical signals by a non-negative independent component analysis
	Analyst, 2009, 134:2095-2099 doi: 10.1039/b902664a

[15]	Lei Xu, Xueguang Shao, Wensheng Cai
	Structure, stability, and thermochemistry of the fullerene derivatives C64X6 (X = H, F, Cl)
	Journal of Physical Chemistry A, 2009, 113(40): 10839-10844 doi: 10.1021/jp905734n

[16]	邵学广，刘智超，蔡文生
	免疫算法：一种新的多组分重叠色谱信号的解析方法
	色谱, 2009, 27(5): 648-654

[17]	Xueguang Shao, Zhichao Liu, Wensheng Cai
	Resolving multi-component overlapping GC-MS signals by immune algorithms
	Trends in Analytical Chemistry, 2009, 28(11): 1312-1321 doi:10.1016/j.trac.2009.08.003

[18]	Xueguang Shao, Xia Wu, Wensheng Cai
	Dynamic lattice searching methods for optimization of clusters
	Frontiers of Chemistry in China, 2009, 4(4): 335-342 doi:10.1007/s11458-009-0104-x