Table 2 F1 score comparison with the data of Fig. 6
Functional group | Fine et al. [9] | Own NIST | Own NIST | Own NIST |
|---|---|---|---|---|
+Chemotion | +Chemotion sub | |||
Alkane | 0.9323 | 0.9562\(\pm 0.01\) | 0.9377\(\pm 0.0\) | 0.9515\(\pm 0.0\) |
Methyl | 0.931 | 0.9475\(\pm 0.0\) | 0.9139\(\pm 0.01\) | 0.925\(\pm 0.01\) |
Alkene | 0.8196 | 0.8579\(\pm 0.03\) | 0.7965\(\pm 0.01\) | 0.8443\(\pm 0.01\) |
Alkyne | 0.8481 | 0.9176\(\pm 0.04\) | 0.7803\(\pm 0.03\) | 0.837\(\pm 0.04\) |
Alcohols | 0.911 | 0.9656\(\pm 0.01\) | 0.9173\(\pm 0.01\) | 0.9564\(\pm 0.0\) |
Amines | 0.853 | 0.8592\(\pm 0.01\) | 0.7639\(\pm 0.02\) | 0.8225\(\pm 0.02\) |
Nitriles | 0.5533 | 0.6859\(\pm 0.07\) | 0.7387\(\pm 0.03\) | 0.7524\(\pm 0.08\) |
Aromatics | 0.9826 | 0.9759\(\pm 0.0\) | 0.9682\(\pm 0.0\) | 0.972\(\pm 0.0\) |
Alkyl halides | 0.8556 | 0.8105\(\pm 0.02\) | 0.7583\(\pm 0.02\) | 0.8594\(\pm 0.01\) |
Esters | 0.9138 | 0.9366\(\pm 0.02\) | 0.9062\(\pm 0.01\) | 0.9362\(\pm 0.01\) |
Ketones | 0.8572 | 0.8758\(\pm 0.02\) | 0.8121\(\pm 0.02\) | 0.8635\(\pm 0.01\) |
Aldehydes | 0.8667 | 0.9023\(\pm 0.08\) | 0.805\(\pm 0.01\) | 0.8697\(\pm 0.05\) |
Carboxylic acids | 0.9171 | 0.9228\(\pm 0.03\) | 0.888\(\pm 0.04\) | 0.9057\(\pm 0.03\) |
Ether | 0.9191 | 0.8565\(\pm 0.02\) | 0.8268\(\pm 0.01\) | 0.8318\(\pm 0.03\) |
Acyl halides | 0.7368 | 0.8907\(\pm 0.08\) | 0.7789\(\pm 0.21\) | 0.8339\(\pm 0.15\) |
Amides | 0.5578 | 0.8019\(\pm 0.03\) | 0.8188\(\pm 0.02\) | 0.8479\(\pm 0.04\) |
Nitro | 0.9334 | 0.9281\(\pm 0.03\) | 0.8659\(\pm 0.05\) | 0.9108\(\pm 0.03\) |