Extended Data Fig. 5: Discrimination of SOIs based on isotopic fidelity.
From: HERMES: a molecular-formula-oriented method to target the metabolome
a) [M + H]+ ion of chloridazon and b) [M + K]+ ion of 2- Amino-alpha-carboline overlapping at 0.27 ppm. The arrows indicate the characteristic [37Cl] isotopologue present in chloridazon and the [41K] isotopologue absent in 2-Amino-alpha-carboline. The absence of characteristic isotopologue signals (Cl, Br, K, etc.) in an intense SOI results in a low isotopic fidelity score and its removal.
