Table 1.
The three datasets used in this study
| Characteristics of the datasets | Orbitrap | MassBank | Hill |
|---|---|---|---|
| Number of compounds | 97 | 370 | 102 |
| Number of non-empty trees | 93 | 343 | 102 |
| Maximum out degree | 7 | 6 | 10 |
| Average/median out degreemax | 3 | 2 | 5 |
| Number of alignments | 4 278 | 58 653 | 5 151 |
Fragmentation trees were computed for all compounds. Only non-empty trees were considered for tree alignment. The maximum out degree of a single tree is denoted by out degreemax. Number of alignments is given without self-alignments.