Table 2 Formula distribution for the HS samples used in this study.
Sample | MS CHO formulae (% of all assignments) | Unique Formulae[a] | in ChEMBL[b] |
|---|---|---|---|
CHA-GL | 989 (45) | 206 | 151 |
CHA-POW | 2653 (69) | 459 | 307 |
CHA-SH4 | 1361 (52) | 102 | 3 |
CHM-GL | 1543 (63) | 36 | 0 |
CHM-Irk | 2597 (77) | 124 | 39 |
CHM-POW | 2748 (81) | 39 | 8 |
HQ-FA | 885 (100) | 29 | 4 |
MHQ-FA | 745 (100) | 2 | 0 |
PHA-T7 | 4488 (92) | 1332 | 676 |
PHA-TTL | 2397 (84) | 51 | 10 |
Total | 20,406 (6502 different) | 2380 | 1198 |
