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asm_mapping_fentanyl_preprint.pdf (622.2 kB)

Mass Spectral Similarity Mapping Applied to Fentanyl Analogs

submitted on 06.02.2020, 18:23 and posted on 07.02.2020, 12:48 by Arun Moorthy, Anthony J. Kearsley, W. Gary Mallard, William E. Wallace
: This manuscript outlines a straight-forward procedure for generating a map of similarity between spectra of a set. When applied to a reference set of spectra for Type I fentanyl analogs (molecules differing from fentanyl by a single modification), the map illuminates clustering that is applicable to automated structure assignment of unidentified molecules. An open-source software implementation that generates mass spectral similarity mappings of unknowns against a library of Type I fentanyl analog spectra is available at


Email Address of Submitting Author


National Institute of Standards and Technology



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest

Version Notes

Pre-submission draft.