化学信息学实验室
2013年发表的部分论文目录

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2013

[1]

蔡文生, Christophe Chipot

 

高性能大规模分子动力学的前沿进展——近35年生物体系的分子动力学模拟研究回顾

 

化学学报, 2013, 71(02):159-168

doi: 10.6023/A12110930

[2]

Cai-Jing Cui, Wen-Sheng Cai, Xue-Guang Shao

 

Near-infrared diffuse reflectance spectroscopy with sample spots and chemometrics for fast determination of bovine serum albumin in micro-volume samples

 

Chinese Chemical Letters, 2013, 24:67-69

doi: 10.1016/j.cclet.2012.12.012

[3]

Yan Liu, Wensheng Cai, Xueguang Shao

 

Intelligent background correction using an adaptive lifting wavelet

 

Chemometrics and Intelligent Laboratory Systems, 2013, 125:11-17

doi: 10.1016/j.chemolab.2013.03.010

[4]

Weiwei Yu, Wensheng Cai, Xueguang Shao

 

Fast determination of phenanthrene in soil by gas chromatography - mass spectrometry using chemometric resolution and standard addition method

 

Chinese Journal of Chemistry, 31(4): 545-550

doi: 10.1002/cjoc.201300004

[5]

梅桢,蔡文生,邵学广

 

免疫算法用于复杂样品 GC-MS 快速分析

 

高等学校化学学报, 2013, 34(4):819-822

doi: 10.7503/cjcu20120991

[6]

王毅, 马翔, 温亚东, 邹泉, 王俊, 涂家润, 蔡文生, 邵学广

 

近红外光谱与多元统计方法用于生产过程实时分析

 

光谱学与光谱分析, 2013, 33(5):1226-1229

doi: 10.3964/j.issn.1000-0593(2013)05-1226-04

[7]

刘鹏,邵学广,蔡文生

 

准轮烷/轮烷在药物载体中的应用

 

化学进展, 2013, 25(5): 692-697

[8]

Xi Wu, Weiwei Yu, Xiangyu Luo, Wensheng Cai, Xueguang Shao

 

Chemometric Resolution for Rapid Determination of Prometryn in Leek Samples Using GC–MS

 

Chromatographia, 2013, 76: 849–855

doi: 10.1007/s10337-013-2487-6

[9]

Jia He, Christophe Chipot, Xueguang Shao, and Wensheng Cai

 

Cyclodextrin-Mediated Recruitment and Delivery of Amphotericin B

 

Journal of Physical Chemistry C, 2013, 117(22): 11750–11756

doi: 10.1021/jp3128324

[10]

Zhen Mei, Guorong Du, Wensheng Cai, Xueguang Shao

 

A chemometric method to identify selective ion for resolution of overlapping gas chromatography-mass spectrometry signal

 

Science China Chemistry, 2013, 56(5): 656-663

[11]

梅桢, 蔡文生, 邵学广

 

一种新型交替迭代算法用于农药GC-MS信号快速分析

 

化学学报, 2013, 71: 729-732

[12]

Weiwei Yu, Wensheng Cai, Xueguang Shao

 

Chemometric approach for fast analysis of prometryn in human hair by GC-MS

 

Journal of Separation Science, 2013, 36(14): 2277-2282

[13]

Zhiyi Mao, Wensheng Cai, Xueguang Shao

 

Selecting significant genes by randomization test for cancer classification using gene expression data

 

Journal of Biomedical Informatics, 2013, 46(4): 594-601

doi: 10.1016/j.jbi.2013.03.009

[14]

Yan Liu, Yu Ning, Wensheng Cai, Xueguang Shao

 

Micro-analysis by near-infrared diffuse reflectance spectroscopy with chemometric method

 

Analyst, 2013, 138(21): 6617 – 6622

doi: 10.1039/c3an01232h

[15]

Fengxia Liu, Wensheng Cai, Xueguang Shao

 

Selective determination of mercury (II) ion in water by near-infrared diffuse reflectance spectroscopy with the aids of preconcentration and multivariate calibration

 

Vibrational Spectroscopy, 2013, 68: 104-108

doi: 10.1016/j.vibspec.2013.05.014

[16]

Jiarun Tu, Wensheng Cai, Xueguang Shao

 

Direct separation of faradaic and double layer charging current in potential step voltammetry

 

Talanta, 2013, 116: 575-580

doi: 10.1016/j.talanta.2013.07.021