Fig. 10
From: An algorithm to classify homologous series within compound datasets
Example of three molecules classified into the same homologous series with CH2 repeating units. The longest repeating unit chain in the bottom molecule CNP0027489 is longer than the maximum repeating unit chain length specified as algorithm input (30 units), resulting in only partial removal after Fragmentation Step 1. Subsequently, three core fragments were detected instead of two. Molecules from COCONUT dataset (series_no = 126, Additional file 1: Sect. 2)