Skip to main content


Fig. 2 | Journal of Cheminformatics

Fig. 2

From: “MS-Ready” structures for non-targeted high-resolution mass spectrometry screening studies

Fig. 2

Original substances (left) and processed, linked chemical structures (right) indicating similarities and differences between the QSAR-Ready and MS-Ready workflows. a Salt and stereochemistry removed for both QSAR- and MS-Ready purposes; b, c mixtures separated and linkages retained for MS-Ready, discarded for QSAR-Ready; d organometallics with metal–carbon bonds retained in MS-Ready, discarded in QSAR-Ready. The identities of the associated MS-Ready structures are visible in the “Linked Substances” tab of individual substance records in the Dashboard

Back to article page