A summary of the prediction results for examples from Section 3.1 are provided as Table . The indices for each method vary significantly in their values and utility towards classification and decision making. To characterize the performance of computed indices as binary classifiers, two independent performance evaluations were conducted. The first study considered a set of 19,074 spectra of organic molecules with molecular masses between 50 Da and 500 Da. The NIST17 Main Library was used for library-search based predictions in this study. The second study consider 162 spectra of small molecule drugs. Library search-based predictions in this study employed the SWGDRUG MS Library v3.3.