Chemoinformatics@Nankai University

Group Leader: Prof. Xueguang Shao

Affiliation: College of Chemistry, Nankai University, China

Research Topics: Chemometrics, Near–infrared spectroscopy, Analytical Chemistry

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A series of chemometric methods were developed for analyzing complex systems, including chemical factor analysis (CFA), optimization methods, wavelet transform (WT), and immune algorithm (IA). Particular attention was paid to the studies of near infrared spectroscopy. Chemometric methods for near–infrared (NIR) spectral analysis, including the methods for spectral pre-processing, outlier detection, variable selection, and the methods for quantitative and discrimination analysis. Works for the micro-analysis by NIR spectroscopy were conducted as well based on the combination of chemometric and experimental strategies. The research interests of the laboratory also include the application of NIR spectroscopy in the monitoring of industrial productions and the quality control of drugs and natural products.

In recent works, research works are concentrated on temperature–dependent NIR spectroscopy. Quantitative models between NIR spectra and temperature was studied and applied to the quantitative determination of the compositions in mixtures and the analytes in aqueous solutions, as well as the structural analysis in the transformation of proteins and polymers. In these works, water was taken as a probe for sensing the quantity and the structure of the analytes. Therefore, chemometric methods for extracting the information from NIR spectrum of water was developed. In the future works, application of temperature–dependent NIR spectra in analyzing bio-systems will be concentrated on, e.g., disease diagnosis based on the spectra of bio-liquids.

Aquaphotomics Related Work

Similar with the studies of aquaphotomics, the spectrum of water was taken as the main source of the information. Water serves as a mirror to reflect the quantity, structure and the interactions in the analyzing systems. Therefore, methods for deeply mining the fine spectral features of water and their variation with temperature are needed. Up to now, water structures in different solutions were studied by temperature–dependent NIR spectroscopy, and the complexity of water structures was studied by molecular simulations. Chemometric methods for enhancing the resolution of the NIR spectrum and retrieving the spectral information for different water species were developed. Furthermore, quantitative determination and understanding of the structural changes of proteins and polymers by the change of the spectral features of water with temperature was conducted. Water was proven to be a good probe for indicating the quantity and the structure of the analytes in aqueous and bio-liquid systems.