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asm_mapping_fentanyl_preprint.pdf (622.2 kB)

Mass Spectral Similarity Mapping Applied to Fentanyl Analogs

preprint
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 http://github.com/asm3-nist/FentanylClassifier.

History

Email Address of Submitting Author

arun.moorthy@nist.gov

Institution

National Institute of Standards and Technology

Country

USA

ORCID For Submitting Author

0000-0002-5988-1389

Declaration of Conflict of Interest

No conflict of interest

Version Notes

Pre-submission draft.

Exports