Table 5.
InChIkey recovery comparing YMDB and HMDB with the annotated features from the HILIC-HRMS data analysis. “POS” and “NEG” refer to the positive and negative ionization modes, respectively. Absolute values (Abs. value) and percentage matches to the total unique Level 2A annotated features per experimental setup are reported
| Unique Level 2A MS-DIAL per experimental setup | Level 2A MS-DIAL POS/NEG | |||
|---|---|---|---|---|
| D48 | SF | |||
| 112 | 115 | |||
| InChIKey match | Abs. value | [%] | Abs. value | [%] |
| Exact InChIKey match in YMDB | 31 | 27.4 | 30 | 26.1 |
| Exact InChIKey First Block (skeleton) match in YMDB | 81 | 71.7 | 83 | 72.2 |
| Exact InChIKey match in HMDB | 44 | 38.9 | 42 | 36.5 |
| Exact InChIKey First Block (skeleton) match in HMDB | 101 | 89.4 | 103 | 89.6 |