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. 2017 Feb 23;9:12. doi: 10.1186/s13321-017-0197-z

Graphical Abstract.

Graphical Abstract

Search for systematic series indicative of homologous compounds is based on a partitioned representation of LC-HRMS signal characteristics. This nontargeted search first extracts series triplets in a nearest-neighbour walk and then recombines them to larger ones. For illustration, the two dimensions involving mass defect characteristics are represented by one only