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Displaying 1 - 25 of 36

Inferring the nominal molecular mass of an analyte from its electron ionization mass spectrum

August 23, 2023
Author(s)
Arun Moorthy, Anthony J. Kearsley, William Mallard, William E. Wallace, Stephen E. Stein
The performance of three algorithms for predicting nominal molecular mass from an analyte's electron ionization mass spectrum is presented. The Peak Interpretation Method (PIM) attempts to quantify the likelihood that a molecular ion peak is contained in

On the challenge of unambiguous identification of fentanyl analogs: exploring measurement diversity using standard reference mass spectral libraries

July 11, 2023
Author(s)
Arun Moorthy, Edward Erisman, Anthony J. Kearsley, Yuxue Liang, Edward Sisco, William E. Wallace
Fentanyl analogs are a class of designer drugs that are particularly challenging to unambiguously identify due to the mass spectral and retention time similarities of unique compounds. In this paper, we use agglomerative hierarchical clustering to explore