Table 2 Overall percentage success rates for predicting the rank of the correct parent formula (\(r = 1\), \(r \le 2\), or \(r \le 4\)) for the different data sets, for different alphabets, and for the different scoring functions. The average relative ranking position \(\left\langle {\text {RRP}} \right\rangle\) and the average number of mass peaks \(\left\langle N_{\text {peak}} \right\rangle\) is also reported. For the RECETOX data set, -ClBr indicates removal of molecules with more than three of these atoms, due to potential isotope peak interference
% Success rate per | ||||||||
|---|---|---|---|---|---|---|---|---|
Data set | Element | Rank r | Scoring function | No. of | Total no. | \(\left\langle N_{\text {peak}} \right\rangle\) | ||
Alphabet | \(\left\langle {\text {RRP}} \right\rangle\) | \(s_{\text {ne}}\) | \(s_{\text {LBJ}}\) | \(s_{\text {v}}\) | Spectra | Of spectra | ||
CASMI | CHNO+ | 1 | 90.3 | 87.7 | 86.6 | 236 | 575 | 24.8 |
\(\le 2\) | 93.6 | 93.2 | 91.9 | |||||
\(\le 4\) | 97.0 | 97.5 | 95.3 | |||||
\(\left\langle {\text {RRP}} \right\rangle\) | 0.016 | 0.020 | 0.027 | |||||
CHNOP+ | 1 | 80.0 | 82.4 | 72.1 | 365 | |||
\(\le 2\) | 89.9 | 91.2 | 84.7 | |||||
\(\le 4\) | 94.2 | 94.8 | 91.2 | |||||
\(\left\langle {\text {RRP}} \right\rangle\) | 0.050 | 0.042 | 0.073 | |||||
CHNOPF+ | 1 | 71.2 | 76.3 | 58.9 | 438 | |||
\(\le 2\) | 82.6 | 87.0 | 73.5 | |||||
\(\le 4\) | 90.0 | 92.0 | 83.8 | |||||
\(\left\langle {\text {RRP}} \right\rangle\) | 0.058 | 0.046 | 0.091 | |||||
RECETOX | CHNO+ | 1 | 66.2 | 64.7 | 59.4 | 133 | 240 | 56.4 |
\(\le 2\) | 80.1 | 80.1 | 76.4 | |||||
\(\le 4\) | 87.0 | 90.1 | 87.8 | |||||
\(\left\langle {\text {RRP}} \right\rangle\) | 0.19 | 0.19 | 0.20 | |||||
CHNO+ -3ClBr | 1 | 77.5 | 75.5 | 68.1 | 94 | 45.1 | ||
\(\le 2\) | 87.0 | 87.0 | 81.5 | |||||
\(\le 4\) | 89.1 | 93.5 | 90.2 | |||||
\(\left\langle {\text {RRP}} \right\rangle\) | 0.09 | 0.09 | 0.11 | |||||
ORCHID | CHNOS | 1 | 30.4 | 47.8 | 13.0 | 23 | 23 | 141.0 |
\(\le 2\) | 47.8 | 56.5 | 26.1 | |||||
\(\le 4\) | 56.5 | 87.0 | 30.4 | |||||
\(\left\langle {\text {RRP}} \right\rangle\) | 0.024 | 0.055 | 0.096 | |||||