| Xueguang Shao | Ph.D, Professor of analytical chemistry |
| Wensheng Cai | Ph.D, Professor of analytical chemistry |
| Haohao Fu | Ph.D, associate professor |
| Yafei Yang | M.S, Lab master |
| Zhenyu Hou | 2004-2005(Research visitor) |
| Da Chen | 2005-2007(Postdoc) |
| Lei Xu | 2007-2009(Postdoc) |
| Xia Qin | 2010-2012(Postdoc) |
| Jing Chen | 2011-2013(Postdoc) |
| Peng Liu | 2013-2015(Postdoc) |
| Zhiyou Zong | 2018-2020(Postdoc) |
| Haohao Fu | 2018-2022(Postdoc) |
| Students (Students marked with '*' are directed with other professors. Students before 2004 are educated in USTC. Students after 2005 are educated in NKU) |
| Wei Liu* |
Graduated: 1996.5 Dissertation: Application of HPLC in Separation and Quantitative Determination of 16 Rare-Earth Elements |
| Bing Tang* |
Graduated: 1996.7 Dissertation: Factor Analysis and Wavelet Transform Studies in Chromatographic Data Processing |
| Shuquan Hou |
Graduated: 1998.6 Dissertation: Wavelet Transform in Chromatographic Analysis |
| Limin Shao |
Graduated: 1998.6 Dissertation: Application of Wavelet Transform in Analytical Signal Processing |
| Wan Li |
Graduated: 1998.6 Dissertation: Application of Wavelet Transform in Photoacoustic Spectrospcopic Signal Processing |
| Weixiang Zhang* |
Graduated: 1999.12 Dissertation: Studies on the Indrect Electrosynthesis of Anisaldehyde |
| Chunyan Pang |
Graduated: 2000.6 Dissertation: Development of WT Analytical Instrument and Analytical Signal Processing |
| Zonghai Chen* |
Graduated: 2000.6 Dissertation: Development of Chemometrical Methods in Analytical Chemistry |
| Li Sun |
Graduated: 2001.6 Dissertation: Immune Algorithm and Analytcial Signal Processing） |
| Huiyu Song* |
Graduated: 2002.6 Dissertation: Studies on Photoacoustic Spectroscopy and New Chemometrical Methods |
| Meiqing Li |
Graduated：2002.6 Dissertation: Chemical Factor Analysis and Application in 2-D Chromatographic Data Processing |
| Yan Feng |
Graduated: 2002.6 Dissertation: Fast Annealling Evolutionary Algorithm (FAEA) and its Application in Atomic/Molecular Structural Optimization |
| Limin Shao* |
Graduated: 2003.6 Dissertation: Development of a Flexible Docking Algorithm and its Application in Molecular Recognition of the Cyclodextrin System |
| Xuexia Yao |
Graduated: 2003.6 Dissertation: Development of a Flexible Docking Algorithm and its Application in Molecular Recognition of the Cyclodextrin System |
| Xiaojing Wu |
Graduated: 2003.12 Dissertation: Theoretical Studes on The Stochastic Resonance And its Application in Analytical Signal Processing |
| Haiyan Jiang |
Graduated: 2003.12 Dissertation: Development of New Algorithms for Molecular Strutural Optimizations |
| Fang Wang |
Graduated: 2003.12 Dissertation: Chemometrical Methods in Tobacco Chemistry Studies |
| Chaoxiong Ma |
Graduated: 2004.6 Dissertation: Wavelet Transform and Analytical Signal Processing |
| Nan Shao |
Graduated: 2004.6 Dissertation: Application of Parallel Fast Annealing Evolutionary Algorithm (PFAEA) in Structural Optimization of Carbon Clusters |
| Yadong Zhuang |
Graduated: 2004.6 Dissertation: Studies on The Analytical Methods of Polyphenols and some Harmful Components in Tobacco Samples |
| Weimin Guo |
Graduated: 2004.6 Dissertation: Studies on Stochastic Resonance Methods and QSAR |
| Da Chen* |
Graduated: 2005.6 Dissertation: Study on Novel Chemometric Modeling Methods of Near-Infrared Spectroscopy |
| Yuhong Xiang |
Graduated: 2005.6 Dissertation: Structural Optimization Algorithms and Application for Large Size Clusters |
| Guoqing Wang |
Graduated: 2005.6 Dissertation: Researches on Resolution of GC-MS Overlapping Signal and Modeling of NIRS Data |
| Houqiang Ding |
Graduated: 2005.6 Dissertation: Molecular Dynamics Simulation and Free Energy Perturbation of Chiral Recognition of Amino Acids by Alpha-Cyclodextrin |
| Ronghui Wu |
Graduated: 2005.6 Dissertation: Theoretical Studies on Modeling and Preprocessing in NIR Spectra Analysis |
| Jiawei Xu |
Graduated: 2005.6 Dissertation: Study of the Method for Molecular Docking and Virtual Screening Based on the Shape of the Molecular Surface |
| Zhenlong Li |
Graduated: 2005.6 Dissertation: Molecular Dynamics and Free Energy Calculation Studies on Liquid-State Hydration of Cyclodextrins and Their Interactions with Phospholipids |
| Zhengliang Yu |
Graduated: 2006.6 Dissertation: Resolution Algorithms for Multicomponent Overlapping Signals and Applications Studies |
| Longjiu Cheng |
Graduated: 2006.6 Dissertation: Global Optimization Algorithms and Application for Structural Optimization of Clusters |
| Yanmin Yu |
Graduated: 2006.6 Dissertation: Molecular Simulation on the Complexation of Cyclodextrin |
| Jinchao Shen |
Graduated: 2006.6 Dissertation: Studies on the Preparation Methods and Application for the Analysis of Complex Plant |
| Huan Zhan |
Graduated: 2006.6 Dissertation: High Efficient Optimization Algorithms for Global Minimization of Atomic Clusters |
| Zhenqiang Su |
Graduated: 2006.12 Dissertation: Studies on Methods of Consensus Data Modeling |
| Yi Lin |
Graduated: 2007.6 Dissertation: Molecular Simulations of Carbon Nanotubes and Related Nanocomposites |
| Lei Xu |
Graduated: 2007.6 Dissertation: Theoretical Studies on the Structure and Stability of Large Fullerenes |
| Xiaoli Yang |
Graduated: 2008.9 Dissertation: Development of New Global Optimization Algorithms for Structural Optimization of Clusters |
| Fujuan Li |
Graduated: 2008.9 Dissertation: Pretreatment Technology for Chromatographic Analysis in Complex Matrix |
| Xue Shi |
Graduated: 2008.9 Dissertation: Nonlinear Modeling Methods for Near-Infrared Spectroscopic Analysis |
| Yankun Li |
Graduated: 2008.10 Dissertation: Consensus Modeling Methods for Near-Infrared Spectroscopic Quantitative Analysis |
| Tingting Sun |
Graduated: 2009.6 Dissertation: Free-Energy Calculations for Study on Properties of Cyclodextrins and Association Mechanism with Drugs |
| Zhichao Liu |
Graduated: 2009.6 Dissertation: Resolution and Modeling of the Complex Analytical Signals |
| Yong Hao |
Graduated: 2009.6 Dissertation: Microanalysis Methods by Near-Infrared Spectroscopy |
| Bingchun Xue |
Graduated: 2009.6 Dissertation: Multi-Terminal Junctions and Growth Mechanisms of Carbon Nanotubes |
| Qian Liu |
Graduated: 2009.6 Dissertation: Separation Methods and Discriminant Analysis of Complex Samples |
| Xia Wu |
Graduated: 2010.6 Dissertation: Global Optimization Algorithms of Structural Optimization and Application for Metal clusters |
| Ming Jing |
Graduated: 2010.6 Dissertation: New Modeling Method for Near-Infrared Spectroscopic Quantitative Analysis of Complex Samples |
| Heng Xu |
Graduated: 2010.6 Dissertation: Statistic Methods for Variable Selection and Robust Modeling in Near-Infrared Spectral Analysis |
| Nan Sheng |
Graduated: 2010.6 Dissertation: Quantitative Analysis of Metal Element in Dilute Solution by Near-Infrared Spectroscopy |
| Teng Wang |
Graduated: 2011.6 Dissertation: Theoretical Study of p53-Metal ions Recognition and Self-Assembly of Cyclodextrin |
| Jihui Li |
Graduated: 2011.6 Dissertation: Near-Infrared Spectroscopy with Pre-concentration Technique for Microanalysis |
| Xihui Bian |
Graduated: 2011.6 Dissertation: Methods for Multivariate Calibration in Near-Infrared and Raman Spectroscopic Analysis |
| Jingjing Liu |
Graduated: 2011.6 Dissertation: Method for Chemical Pattern Recognition and Quality Analysis of Complex Samples |
| LingNi Miao |
Graduated: 2011.6 Dissertation: Immune Algorithm and its Application in Analysis of Multi-Component System |
| Zhinan Ma |
Graduated: 2011.6 Dissertation: Impact of Potentials on the Structures of Clusters |
| Yan Li |
Graduated: 2011.6 Dissertation: Analysis of Antibiotics by Raman Spectroscopy and Near-Infrared Spectroscopy |
| Yan Zhang |
Graduated: 2011.6 Dissertation: New Methods for Quantitative Analysis of Near-Infrared Spectroscopy |
| Min Zhang |
Graduated: 2011.6 Dissertation: Variable Selection and Modeling Methods in Near-Infrared Spectral Analysis |
| Jun Kang |
Graduated: 2011.6 Dissertation: Application of Temperature Effect in Quantitative Analysis by Near-Infrared Spectroscopy |
| Guorong Du |
Graduated: 2012.6 Dissertation: Methods for Modeling Near-Infrared Spectra of Complex Systems |
| Xiangyu Luo |
Graduated: 2012.6 Dissertation: Rapid Methods for Analysis of Multi-Component System |
| Pao Li |
Graduated: 2012.6 Dissertation: New Methods for Quick Analysis of Azithromycin Tablets |
| Yaping Zhang |
Graduated: 2012.6 Dissertation: Resolution of the Analytical Signals for Complex Samples |
| Xiaojie Hao |
Graduated: 2012.6 Dissertation: Analysis of Trace Substances using Hollow Fiber Liquid Phase Micro-Extraction Combined with High Performance Liquid Chromatography |
| Wei Can |
Graduated: 2012.6 Dissertation: Free-Energy Calculations on Properties and Complexation Mechanisms of Cucurbiturils |
| Yu Ning |
Graduated: 2013.6 Dissertation: The Application of Functional Concentration Material in the Near-Infrared Spectrum Analysis of Microcomponents |
| Zhen Mei |
Graduated: 2013.6 Dissertation: The Analyzing Methods on the GC-MS Signal of Multicomponent Systems |
| Yang Zhang |
Graduated: 2013.6 Dissertation: Modification of the Adsorption Material and It’s Application in Microanalysis by Near-infrared Spectroscopy |
| Yafei Yang |
Graduated: 2013.6 Dissertation: The Application of Near-Infrared Spectrum and Concentration Technique in the Quantitative Analysis of DNA in Solutions |
| Caijing Cui |
Graduated: 2013.6 Dissertation: Filter Paper and Nylon Membrane in Near-Infrared Quantitative Analysis |
| Fengxia Liu |
Graduated: 2013.6 Dissertation: Sulfhydryl-Functionalized Porous SiO2 Particle in the Near-Infrared Quantitative Analysis |
| Weiwei Yu |
Graduated: 2013.6 Dissertation: Application of Immune Algorithm in the GC-MS Analysis on Multicomponent Systems |
| Yingzhe Liu |
Graduated: 2013.6 Dissertation: Theoretical Research on Non-covalently Functionalized Carbon Nanotubes |
| Peng Liu |
Graduated: 2013.6 Dissertation: Theoretical Research on the Stable Conformation and the Shuttling Mechanism of Rotaxane |
| Jiarun Tu |
Graduated: 2014.6 Dissertation: Chemometrics for sensitivity enhancement in electroanalysis |
| Zhiyi Mao |
Graduated: 2014.6 Dissertation: Method of Gene Selection in Gene Expression Data and Model Optimization in Near-infrared Spectral Micro-analysis |
| Xi Wu |
Graduated: 2014.6 Dissertation: Rapid analysis of complex samples by GC-MS with the aid of immune algorithm |
| Jing Han |
Graduated: 2014.6 Dissertation: Immune Algorithm for Rapid Analysis of Aminoacids and Ginsenosides |
| Ruifeng Shan |
Graduated: 2014.12 Dissertation: Method for modeling near-infrared spectra and temperature effect |
| Jia He |
Graduated: 2015. 6 Dissertation: Theoretical Investigation on Self-Assembly of Drug-in-Cycloextrin-in-Liposome and Protein on Solid Surface |
| Ganghui Chu |
Graduated: 2015.6 Dissertation: Preparation of the functional enrichment materials and the application study in chromatography and near-infrared spectroscopy |
| Pao Li |
Graduated: 2015.6 Dissertation: Chemometrics for analyzing analytes in real samples with complex matrices |
| Yihang Zeng |
Graduated: 2015.6 Dissertation: Quantitative Analysis of Amino acids and the Application of Chemometrics |
| Zhihong Xu |
Graduated: 2015.6 Dissertation: Analysis of Medicines and Health Foods Using Near-infrared Spectroscopy and Chemometrics |
| Xiaoyong Li |
Graduated: 2015.12 Dissertation: Research of resolution and modeling methods |
| Zhenzhen Xia |
Graduated: 2015.12 Dissertation: Study on modeling and resolution of complex system based on chromatographic analysis |
| Yan Liu |
Graduated: 2016.6 Dissertation: Methods and applications for model transfer in Near-infrared Spectroscopy |
| Ying Liu |
Graduated: 2016.6 Dissertation: Theoretical Study on Solvent-Controlled Self-Assembly of Cyclodextrin Pseudorotaxanes and Shuttling of Pillararene Rotaxanes |
| Lihua Qi |
Graduated: 2016.6 Dissertation: Structural Analysis of Alkane and Lysozyme Using Temperature Effect of Near-infrared Spectra |
| Xiaoxu Ma |
Graduated: 2016.6 Dissertation: Near-Infrared Spectroscopy with Preconcentration Technique for Quantitative Analysis of Albumin and Lysozyme |
| Mengli Fan |
Graduated: 2016.6 Dissertation: Structural Analysis of Protein by Temperature Effect of Near-infrared Spectrum |
| Yiting Zhang |
Graduated: 2016.6 Dissertation: Software Design for Portable NIR Spectrometer and Its Application in Quantitative and Discriminant Analysis |
| Shuangshuang Wang |
Graduated: 2017.6 Dissertation: Free-energy calculations for study on shuttling rate of rotaxanes affected by structures of the linkers and solvents |
| Tanfeng Zhao |
Graduated: 2017.6 Dissertation: Study on multidimensional free-energy calculation method and its applications in self-assembly of nano systems |
| Cuicui Wang |
Graduated: 2017.6 Dissertation: New strategy for improving the sensitivity of near-infrared diffuse reflectance spectroscopy |
| Xiuwei Liu |
Graduated: 2017.6 Dissertation: Thermal stability of protein structure studied by near-infrared spectroscopy |
| Wen Shen |
Graduated: 2017.6 Dissertation: Inclusion mechanism of cyclodextrins with glutathione and macroscopic self-assembly through molecular recognition based on cyclodextrin |
| Haohao Fu |
Graduated：2018.6 Dissertation：Development and application of adaptive biasing force-based importance sampling methods |
| Zhiyou Zong |
Graduated：2018.6 Dissertation：Combining simulations and experiments to improve the efficiency of cellulase hydrolysis via multi-strategies |
| Xuewei Zhu |
Graduated：2018.6 Dissertation：Temperature dependent near infrared spectroscopy for understanding the hydrogen bonding and hydrophobic interaction of amines and thermoresponsive polymers |
| Dan Cheng |
Graduated：2018.6 Dissertation：Temperature dependent near-infrared spectroscopy for understanding the hydrogen bonding interaction in aqueous protein solution |
| Xiaoyu Cui |
Graduated：2019.6 Dissertation：New methods for analyzing temperature-dependent near-infrared spectra |
| Shuangli Du |
Graduated：2019.6 Dissertation：Free-Energy Calculations for Revealing the Mechanisms of Molecular Machine Motions and Protein-Ligand Recognition |
| Jin Zhang |
Graduated：2019.6 Dissertation: Variable selection and calibration transfer for near-infrared spectroscopy analysis |
| Shuyu Wang |
Graduated：2019.6 Dissertation: Low background materials as substances for improving the detection ability of near-infrared diffuse reflectance spectroscopy |
| Li Ma |
Graduated：2019.6 Dissertation: Understanding the hydration during the structural change of protein by temperature-dependent near-infrared spectroscopy |
| Li Wang |
Graduated：2019.6 Dissertation: Temperature-dependent Near-infrared Spectroscopy for Understanding the Hydration of Temperature-sensitive Polymers |
| Hongtao Zhao |
Graduated：2020.6 Dissertation: Understanding the water structure at low temperature in dimethyl sulfoxide-water mixture and antifreeze glycoprotein solution by near-infrared spectroscopy |
| Mingyuan Wang |
Graduated：2020.6 Dissertation: Glucose detection and the mechanism study of trimethylamine-N-oxide inhibiting the denaturation of the protein by temperature-dependent near-infrared spectroscopy |
| Haochuan Chen |
Graduated: 2021.6 Dissertation: Investigations of free-energy calculations: Theories, software implementations and applications |
| Hong Zhang |
Graduated: 2021.6 Dissertation: Mechanism investigation of artificial molecular machines and their applications in biological systems |
| Yan Sun |
Graduated: 2022.6 Dissertation: Methods for extracting the spectral information from temperature-dependent near-infrared spectra |
| Mian Wang |
Graduated: 2023.6 Dissertation: Investigating the water structures and interactions in reverse micelle and hydrogel by temperature-dependent near-infrared spectroscopy |
| Cheng Guo |
Graduated: 2022.6 Dissertation: Modeling methods for near-infrared spectral analysis based on deep learning |
| Li Han |
Graduated: 2023.6 Dissertation: Understanding the structural variation of water in solutions and pure water by temperature-dependent near-infrared spectroscopy |
| Han Liu |
Graduated: 2023.6 Dissertation: Force-field optimization and study on enhanced sampling algorithms in protein Simulations |
| Biao Ma |
Graduated: 2022.6 Dissertation: Temperature-dependent near-infrared spectroscopy for investigating the phase transition mechanism of polymers |
| Yichang Guo |
Graduated：2020.6 Dissertation: Multidimensional free-energy calculations for revealing the machanisms of complex movements in rotaxanes with different chain lengths and rotaxane-based artificial ion transporters |
| Heying Feng |
Graduated：2020.6 Dissertation: Importance-sampling algorithms for revealing the mechanism of the directional movements of rotaxanes and analyzing the coupled movements in the system combined with machine learning |
| Shiying Wang |
Graduated: 2022.6 Dissertation: Mechanism of Protein Denaturation in Reverse Micelle by Temperature-Dependent Near-Infrared Spectroscopy |
| Tao Su |
Graduated: 2022.6 Dissertation: Revealing the hydrogen bonding interactions of proteins with stabilizers by temperature-dependent near-infrared spectroscopy |
| Weijia Zhang |
Graduated: 2022.6 Dissertation: Molecular Dynamics Simulations Reveal the Antifreeze Mechanism of Wild-Type Antifreeze Proteins |
| Chaoshu Duan |
Graduated: 2024.6 Dissertation: Deep learning-based methods for near-infrared spectral analysis |
| Mengyao Miao |
Graduated: 2022.6 Dissertation: Free-Energy Calculations Reveal the Machanisms of Ion Transmembrane Transport and Protein Folding |
| Shaoli Cui |
Graduated: 2022.6 Dissertation: The Promoting-Adsorpting-Inhibiting Mechanism of Antifreeze Proteins and Methods to Improve Their Antifreeze Activity |
| Yan Wang |
Graduated: 2023.6 Dissertation: Understanding the water structure and thermal stability of enzyme in deep eutectic solvents by near-infrared spectroscopy |
| Lili Su |
Graduated: 2023.6 Dissertation: Revealing the mechanism of tau fragments morphologic changes and aggregation behaviors regulated by osmolytes using molecular dynamics simulations |
| Hongle An |
Graduated: 2024.6 Dissertation: Methods for predicting pKa based on machine learning |
| Changlin Su |
Graduated: 2024.6 Dissertation: Insight into water structure and interactions in metal oxide surface and polymer solutions by temperature-controlled near-infrared spectroscopy |
| Huaxin Zhou |
Graduated: 2025.6 Dissertation: Receptor-ligand interactions based on absolute binding free-energy calculations |
| Xuyang Liu | M.S.-Ph.D. candidate, 2021.9 |
| Jiani Li |
Graduated: 2024.6 Dissertation: Determination of cellular pH and investigation of interactions in water-in-salt electrolyte by near-infrared spectroscopic probe of water |
| Jingya Xing |
Graduated: 2024.6 Dissertation: Research on Protein Folding Process Based on Deep Learning Algorithms and Enhanced Sampling Methods |
| Haipeng Wang | Ph.D. candidate, 2022.9 |
| Youchao Xie | Ph.D. candidate, 2022.9 |
| Xinyan Wu | Ph.D. candidate, 2022.9 |
| Fanfan Liang |
Graduated: 2025.6 Dissertation: Mechanistic study of cryoprotection by L-methionine sulfoxide and self-assembly ofphenylalanyl dipeptide hydrogel using temperature-dependent near-infrared spectroscopy |
| Dongbei Jin |
Graduated: 2025.6 Dissertation: Development and Application of Structural Simulation Methods for Isomer Analysis Based on Structural Mass Spectrometry |
| Donghui Shao |
Graduated: 2025.6 Dissertation: Study on protein folding processes using deep learning and wavelet transform |
| Yuelei Hao |
Graduated: 2025.6 Dissertation: Research on the generation and screening of antimicrobial peptides based on machine learning |
| Jiashun Fu | Ph.D. candidate, 2023.9 |
| Chunsuo Tian | M.S.-Ph.D. candidate, 2023.9 |
| Hengwei Bian | Ph.D. candidate, 2023.9 |
| Yannan An | M.S. candidate, 2023.9 |
| Jingwen Zhang | M.S. candidate, 2023.9 |
| Meixin Liu | M.S. candidate, 2023.9 |
| Zhiteng Zhang | Ph.D. candidate, 2024.9 |
| Chun Wang | Ph.D. candidate, 2024.9 |
| Qiong Guo | Ph.D. candidate, 2024.9 |
| Mengchen Zhou | Ph.D. candidate, 2024.9 |
| Xiwen Sun | M.S. candidate, 2024.9 |
| Jinbo Yang | Ph.D. candidate, 2025.9 |
| Ruiqi Li | M.S. candidate, 2025.9 |
| Chenfei Lyu | M.S. candidate, 2025.9 |