化学信息学实验室
2015年发表的部分论文目录

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2015

[1]

Ruifeng Shan, Yue Zhao, Mengli Fan, Xiuwei Liu, Wensheng Cai, Xueguang Shao

 

Multilevel analysis of temperature dependent near-infrared spectra

 

Talanta, 2015, 131: 170-174

doi: 10.1016/j.talanta.2014.07.081

[2]

Haohao Fu, Jeffrey Comer, Wensheng Cai, Christophe Chipot

 

Sonoporation at small and large length scales: effect of cavitation Bubble Collapse on Membranes

 

Journal of Physical Chemistry Letters, 2015, 6, 413-418

doi: 10.1021/jz502513w

[3]

何佳, 冯喜增, 邵学广, 蔡文生

 

疏水蛋白在云母表面的吸附

 

高等学校化学学报, 2015, 36(1): 110-115

doi: 10.7503/cjcu20140808

[4]

刘言, 蔡文生, 邵学广

 

大数据与化学数据挖掘

 

科学通报, 2015, 60(8): 694-703

[5]

刘言, 蔡文生, 邵学广

 

近红外光谱分析方法研究: 从传统数据到大数据

 

科学通报, 2015, 60(8): 704-713

[6]

Zhenzhen Xia, Wensheng Cai, Xueguang Shao

 

Rapid discrimination of slimming capsules based on illegal additives by electronic nose and flash gas chromatography

 

Journal of separation science, 2015, 38( 4):621-625

doi: 10.1002/jssc.201400941

[7]

Pao Li, Wensheng Cai, Xueguang Shao

 

Improved inductively coupled plasma optical emission spectroscopy analysis of trace elements in complex matrices by chemometric resolution

 

Journal of Analytical Atomic Spectrometry, 2015, 30(4): 936-940

doi: 10.1039/C5JA00031A

[8]

樊梦丽, 赵越, 刘言, 蔡文生, 邵学广

 

近红外光谱水光谱组学

 

化学进展, 2015, 27(2-3) : 242-250

doi: 10.7536/PC140803

[9]

Ganghui Chu, Wensheng Cai, Xueguang Shao

 

Preparation of 4-butylaniline-bonded attapulgite for pre-concentration of bisphenol A in trace quantity

 

Talanta, 2015, 136:29-34

doi: 10.1016/j.talanta.2014.12.051

[10]

Ganghui Chu, Wensheng Cai, Xueguang Shao

 

Preparation of 4-butylaniline-bonded silica gel for the solid-phase extraction of flavone glycosides

 

Journal of Separation Science, 2015, 38(7): 1149-1155

doi: 10.1002/jssc.201400922

[11]

Zhenzhen Xia, Wensheng Cai, Xueguang Shao

 

Predicting Chromatographic Retention Time of C-10-Chlorinated Paraffins in Gas Chromatography-Mass Spectrometry Using Quantitative Structure Retention Relationship

 

Chemical Research in Chinese Universities, 31(2): 192-197

doi: 10.1007/s40242-015-4366-1

[12]

Pao Li, Wensheng Cai, Xueguang Shao

 

Standard signal extraction for analyzing target analytes in real samples with complex matrices

 

Journal of Chemometrics, 2015, 29(5): 300-308

doi: 10.1002/cem.2697

[13]

Yihang Zeng, Wensheng Cai, Xueguang Shao

 

Quantitative analysis of 17 amino acids in tobacco leaves using amino acid analyzer and chemometric resolution

 

Journal of separation sciences, 2015, 38(12): 2053-2058

doi: 10.1002/jssc.201500090

[14]

Xiaoyong Li, Zhihong Xu, Wensheng Cai, Xueguang Shao

 

Filter design for molecular factor computing using wavelet functions

 

Analytica Chimica Acta, 2015, 880: 26-31

doi: 10.1016/j.aca.2015.04.026

[15]

Ying Liu, Christophe Chipot, Xueguang Shao, Wensheng Cai

 

What causes tumbling of altro-alpha-CD derivatives? Insight from computer simulations

 

RSC Advances, 2015, 5(71): 57309-57317

doi: 10.1039/c5ra05642j

[16]

Pao Li, Wensheng Cai, Xueguang Shao

 

Generalized window factor analysis for selective analysis of the target component in real samples with complex matrices

 

Journal of Chromatography A, 2015, 1407: 203-207

doi: 10.1016/j.chroma.2015.06.059

[17]

Zhihong Xu, Yan Liu, Xiaoyong Li, Wensheng Cai, Xueguang Shao

 

Discriminant analysis of Chinese patent medicines based on near-infrared spectroscopy and principal component discriminant transformation

 

Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 2015, 149 : 985-990

doi: 10.1016/j.saa.2015.05.03

[18]

Zhenzhen Xia, Yan Liu, Wensheng Cai, Xueguang Shao

 

Band target entropy minimization for retrieving the information of individual components from overlapping chromatographic data

 

 

Journal of Chromatography A, 2015, 1411 : 110-115

doi: 10.1016/j.chroma.2015.07.124

[19]

Peng Liu, Xueguang Shao, Wensheng Cai

 

Deciphering the mechanism involved in the switch on/off of molecular pistons

 

Chinese Journal of Chemistry, 2015, 33(10): 1199-1205

doi: 10.1002/cjoc.201500402 

[20]

Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai

 

Why do the structural properties of complexes formed by glucans and carbon nanotubes differ so much?

 

RSC Advances, 2015, 5(116): 95682-95689

doi: 10.1039/c5ra17472d  

[21]

汪双双, 刘鹏, 蔡文生, 邵学广

 

链状结构的疏水性对溶剂控制的轮烷穿梭行为的影响

 

高等学校化学学报, 2015, 36(11) : 2211-2219

doi: 10.7503/cjcu20150620 

[22]

Yan Liu, Wensheng Cai, Xueguang Shao

 

Designing classification filters for integrated sensing and processing using optimal discriminant vectors

 

Chemometrics and Intelligent Laboratory Systems 149 (2015) : 22-27

doi: 10.1016/j.chemolab.2015.09.015 

[23]

Xiaoyong Li, Wensheng Cai, Xueguang Shao

 

Correcting multivariate calibration model for near infrared spectral analysis without using standard samples

 

Journal of Near Infrared Spectroscopy, 2015, 23(5) : 285-291

doi: 10.1255/jnirs.1165 

[24]

王家俊, 李正风, 王萝萍, 卞希慧, 蔡文生, 邵学广

 

蒙特卡洛交叉验证用于偏最小二乘建模数据质量的评价

 

计算机与应用化学, 2015, 32(12) : 1530-1536

doi: 10.11719/com.app.chem20151228