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. 2016 Feb 1;8:5. doi: 10.1186/s13321-016-0116-8

Table 2.

Priors for implausible losses

Probability Loss type and molecular formulas
10-3 Implausible losses: C2O, C4O, C3H2, C5H2, C7H2
13rdbe Neutral losses with negative ring double bond equivalent RDBE
0.1 Nitrogen-only losses, carbon-only losses: for example, N5 or C3
1 All other neutral losses
0.9 Common radical losses: H·, O·, ·OH, ·CH3, CH3O·, ·C3H7, ·C4H9, C6H5O·
10-3 All other radical losses

For an edge (uv) with loss u-v let Ploss-impl(u,v) be the prior for u-v chosen according to this table. Expert knowledge and evaluation of FTs from SIRIUS2 resulted in the implausible losses listed here [41]. These losses should only very rarely (if ever) occur in a FT, so we manually select reduced priors