You are welcome to visit the home page of the chemoinformatics laboratory at Department of Chemistry, Nankai University (NKU). This laboratory was founded in 1992 at Department of Applied Chemistry (the present Chemistry Department) of University of Science and Technology of China (USTC). The laboratory was moved to Nankai University in the spring of 2005.
Chemoinformatics (Cheminformatics) is a new discipline that involves the applications of mathematics, computer, and Internet in solving chemistry problems. The contents of chemoinformatics studies generally include (1) computational chemistry; (2) molecular modeling or simulation; (3) chemometrics; (4) databases and applications; and (5) applications of the Internet in chemistry studies, etc.
Since 1992, the laboratory has engaged in chemoinformatics studies, including chemometrical methods studies, molecular simulation studies and analytcial methods studies. A number of new chemometrical methods such as wavelet transform, immune algorithms and fast optimization methods were proposed and successfully used in solving chemical problems. More than 400 papers were published in the field of chemoinformatics and analytical chemistry. Students from under graduate to post doctoral are welcome to join the laboratory. Up to now, more than 100 MS or PhD students graduated from the laboratory.
1. FT-IR/NIR (Bruker Vertex 70)
2. GC-MS (Finnigan PolarisQ)
3. HPLC-DAD (Waters 1525)
4. Other equipments are also available in the platform of the university.
1. SGI O2 workstation;
2. Dell R740 cluster (2GPU per node), MSI GPU workstations 8 CPU cluster;
3. Lenovo PCs
4. Software: InsightII, Tripos Sybyl, Gaussian16, Matlab.
5. High performance computing facilities of the university are also available.
1. Université de Henri Poincaré (Nancy, France)
2. Hongkong Polytechnique University
 Xueguang Shao, Guoqing Wang, Sufang Wang, Qingde Su
Extraction of mass spectra and chromatographic profiles from overlapping GC/MS signal with background
Analytical Chemistry, 2004, 76(17):5143-5148