AnnoSM: An Automated Annotation Tool for Determining the Substituent Modes on the Parent Skeleton Based on a Characteristic MS/MS Fragment Ion Library.
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DOI: 10.1021/acs.analchem.3c04946
Abstract: Mass spectrometry (MS) is a powerful technology for the structural elucidation of known or unknown small molecules. However, the accuracy of MS-based structure annotation is still limited due to the presence of numerous isomers in… read more here.
Keywords: characteristic fragment; based characteristic; substituent modes; skeleton based ... See more keywords