Table 2.
Comparison of Structure Elucidation Programsa
| N6,N6,N6-trimethyl-L-lysine m/z 189.1574 MS1 tolerance 5 mDa, 10 ppm MS2 tolerance 25 mDa, 20 ppm | N-phenylacetyl-L-glutamate m/z 265.1186 MS1 tolerance 5 mDa, 10 ppm MS2 tolerance 25 mDa, 20 ppm | S-propylmercaptoglutathione m/z 382.1105 MS tolerance 5 mDa, 10 ppm MS2 tolerance 10 mDa, 10 ppm | ||||
|---|---|---|---|---|---|---|
| rank | computational time | rank | computational time | rank | computational time | |
| MS-FINDER (original search) | 1 | less than 1 s | 1 | 12 s | 1 | 1 min and 1 s |
| MS-FINDER (from candidates) | 1 | 3 s | 1 | 1 min and 56 s | 1 | 2 min and 8 s |
| CSI:FingerID (original search) | 1 | 7 s | 1 | 14 s | not found | 11 s |
| MAGMA (from candidates) | 13 | 50 s | 11 | 3 min and 30 s | 1 | 2 min and 46 s |
| CFM-ID (from candidates) | 25 | 1 min and 37 s | 3 | 3 h 26 min and 13 s | 1 | 11 h 41 min and 47 s |
| MetFrag (from candidates) | 26 | 23 s | 3 | 8 min and 56 s | 1 | 17 min and 9 s |
| MIDAS (from candidates) | 25 | 59 s | 11 | 5 h 27 min and 16 s | 2 | 27 h 51 min and 19 s |
a
The term “original search” indicates the result of using their own resources to compute outputs. The term “from candidates” indicates the result of using the same data set we prepared. Total 86, 1496, and 2368 structures were used for the three structures from left to right, respectively.