Table 1 User-specified parameters and scoring function choices, along with their definitions
Parameter | Equations | Description |
|---|---|---|
\({\varvec{E}}, {\varvec{m}}, N\) | The alphabet of elements, their masses, and their number | |
\(\delta =\delta _1\) | (10) | Threshold for likely parent-candidate formula selection |
\(\delta _{2\ldots N_{\text {peak}}}\) | (24) | Threshold for likely fragment-candidate formula selection |
\(M_{\text {lower}}\), \(M_{\text {upper}}\) | (25) | The minimum and maximum plausible masses for parent ions |
\(I_{\text {noise}}\) | (4) | Intensity cutoff for fragment masses |
\(s_{\text {ne}}\) | (20) | Normalized edge-count score |
\(s_{\text {LBJ}}\) | (22) | Li-Bohman-Jayatilaka product score |
\(s_{v}\) | (18) | MZmine 2 normalised vertex count |