Fig. 11
From: An algorithm to classify homologous series within compound datasets
The number of fragmentation steps given as input affects core detection, shown here with three dicarboxylated alkyl benzenesulfonate molecules originally from NORMAN-SLE. These compounds are detected frequently in environmental samples as transformation products of commonly used surfactants [27]. Note that the core fragments in the red and blue boxes are depicted in their sanitised forms without dummy atoms to reflect the SMILES they would be grouped together by