A Publication List of the Laboratory Since 1995

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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




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



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




Hao Yong, Cai Wensheng, Shao Xueguang


Construction of the calibration model for near infrared spectral analysis of complex samples

Chemical Journal of Chinese Universities, 2009, 30(1):28-31



Fujuan Li, Qian Liu, Wensheng Cai, Xueguang Shao


Analysis of scopoletin and caffeic acid in tobacco by GCMS after a rapid derivatization procedure

Chromatographia, 2009, 69(7-8):743748




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




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




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




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




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




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




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




Xia Wu, Wensheng Cai, Xueguang Shao


A dynamic lattice searching method with rotation operation for optimization of large clusters

Chemical Physics, 2009, 363:7277




Xueguang Shao, Zhichao Liu, Wensheng Cai


Extraction of chemical information from complex analytical signals by a non-negative independent component analysis

Analyst, 2009, 134:20952099

doi: 10.1039/b902664a



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



Shao Xueguang, Liu Zhichao, Cai Wensheng


Immume algorithm: a new chemometrics tool for resolution of multicomponent overlapping chromatographic signals

Chinese Journal of Chromatography, 2009, 27(5): 648-654



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




Xueguang Shao, Xia Wu, Wensheng Cai


Dynamic lattice searching methods for optimization of clusters

Frontiers of Chemistry in China, 2009, 4(4): 335–342