Untargeted metabolomics seeks to detect and identify as many metabolites as possible. The most common analysis technique to maximize the number of metabolites detected is chromatography coupled with mass spectrometry (MS), but this method is hampered by the high number of metabolites detected that remain unidentified.¹ 

Compound identification requires the matching and assignation of structures to the features detected during the metabolomics experiment. Although the size of metabolomic databases is growing continuously and considerably, many of the signals measured in untargeted metabolomics remain unannotated, in many cases due to the lack of matches with the known compounds present in...