Table 2 Tanimoto coefficients of ECFP2 fingerprints for the ST002044 study. Fingerprint matching assisted in adding more annotations
From: IDSL_MINT: a deep learning framework to predict molecular fingerprints from mass spectra
Mode | Lipid categories | LipidMaps (Entire top hits) | Library match after spectral entropy ≥ 0.75) | IDSL_MINT new high-confidence annotations (Tanimoto similarity ≥ 0.6) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
Count | Mean | Median | Count | Mean | Median | Count | Mean | Median | ||
Positive mode | Fatty Acyls (FA) | 592 | 0.254 ± 0.270 | 0.140 | 80 | 0.672 ± 0.330 | 0.772 | 24 | 0.831 ± 0.121 | 0.857 |
Prenol Lipids (PR) | 182 | 0.181 ± 0.158 | 0.138 | 4 | 0.736 ± 0.008 | 0.731 | 3 | 1.000 ± 0.000 | 1.000 | |
Polyketides (PK) | 233 | 0.205 ± 0.122 | 0.181 | – | – | – | 3 | 0.881 ± 0.068 | 0.836 | |
Sphingolipids (SP) | 56 | 0.326 ± 0.282 | 0.192 | 16 | 0.571 ± 0.381 | 0.798 | – | – | – | |
Glycerophospholipids (GP) | 724 | 0.543 ± 0.350 | 0.540 | 178 | 0.916 ± 0.154 | 1.000 | 85 | 0.838 ± 0.111 | 0.839 | |
Glycerolipids (GL) | 60 | 0.561 ± 0.368 | 0.556 | 35 | 0.772 ± 0.262 | 0.875 | – | – | – | |
Sterol Lipids (ST) | 295 | 0.302 ± 0.272 | 0.168 | 65 | 0.669 ± 0.232 | 0.673 | 12 | 0.805 ± 0.119 | 0.756 | |
Negative mode | Fatty Acyls (FA) | 437 | 0.233 ± 0.198 | 0.175 | 8 | 0.556 ± 0.301 | 0.533 | 22 | 0.782 ± 0.106 | 0.757 |
Prenol Lipids (PR) | 65 | 0.139 ± 0.029 | 0.145 | – | – | – | – | – | – | |
Polyketides (PK) | 175 | 0.183 ± 0.118 | 0.166 | – | – | – | 3 | 0.783 ± 0.155 | 0.701 | |
Sphingolipids (SP) | 0 | – | – | – | – | – | – | – | – | |
Glycerophospholipids (GP) | 371 | 0.671 ± 0.247 | 0.704 | 150 | 0.739 ± 0.182 | 0.714 | 85 | 0.837 ± 0.140 | 0.849 | |
Glycerolipids (GL) | 11 | 0.335 ± 0.046 | 0.339 | – | – | – | – | – | – | |
Sterol Lipids (ST) | 121 | 0.165 ± 0.096 | 0.144 | – | – | – | 1 | 0.887 ± 0.000 | 0.886 | |