1P-21 PDF
Correlation between Similarity of Mass Spectrum and Similarity of Compound Structure
We investigate the effectiveness of the correlation between mass spectrum and substructure in order to predict substructure by mass spectrum. Similarity of substructures are represented by means of Jaccard index of topological fragment spectra. Each topological fragment spectrum is generated from a chemical structure. Similarity of mass spectrum is also represented by means of Jaccard index of them. We analyse the correlation between these two similarities and discuss the predictability of substructure by means of the correlation.