Mass spectral similarity mapping applied to fentanyl analogs
AS Moorthy, AJ Kearsley, WG Mallard, WE Wallace - Forensic Chemistry, 2020 - Elsevier
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 http://github …
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 http://github …
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