3P-33 PDF
ESIマススペクトルを用いた代謝物の環構造予測
Mass spectrometry is used for analyzing chemical compounds. To identify a compound, we can use ESI mass spectra. It is difficult to identify unknown compounds. As a sub-problem of prediction of overall structure, we have the problem how to predict chemical substructures of compounds. In this study, we aim to develop a new method to predict ring substructures using mass spectra. Using a method called “voting”, we have found that ring structures of compounds can be predicted with a high probability. We used values of m/z(mass-to-chargeratio) and the number of peaks. Then, when precision was about 85 percent, recall was about 50 percent in prediction of Imidazolidine(C3H8N2) substructure. These findings suggest that the values of m/z relate to existence of the ring structures. These results contribute to the development of chemical structure prediction.