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Computer Science Department

NMR Matcher

Sandy Wei

NMR Matcher is an artificial intelligence analysis program using the Python language. The program translates 3D chemical small molecules into numerical expressions that can be understood by a computer. The program was developed based on the fact that in chemical reactions the product structures are often different from the predicted ones, and using NMR Matcher one can quickly evaluate whether the predicted structures and the product profiles agree. In the process of using NMR Macher, the user will input the structure of the predicted molecule and the NMR spectrum of the product. The spectrum input can contain both HNMR and CNMR 1D spectra. The program will compare the predicted NMR data with the input product NMR pattern based on the structure of the input molecule, and determine whether the reaction proceeds as predicted based on the similarity to the predicted product pattern. The purpose of NMR Matcher is to help undergraduate students better understand NMR patterns, improve experimental efficiency, and reduce human error. In conclusion, the NMR Matcher is a useful tool for undergraduate students in chemistry research and will help them to improve their research experience.