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Displaying 1 - 19 of 19

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

August 23, 2023
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
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

Creation and Release of an Updated NIST DART-MS Forensics Database

June 17, 2021
Edward Sisco, Arun Moorthy, Laura M. Watt
Facing increasing caseloads and an everchanging drug landscape, forensic laboratories have been implementing new analytical tools. Direct analysis in real time mass spectrometry (DART-MS) is often one of these tools because it provides a wealth of

Combining fragment ion and neutral loss matching during mass spectral library searching: A new general-purpose algorithm applicable to illicit drug identification

November 20, 2017
Arun S. Moorthy, William E. Wallace, Anthony J. Kearsley, Dmitrii V. Tchekhovskoi, Stephen E. Stein
A mass spectral library search algorithm that identifies compounds that differ from library compounds by a single ‘inert’ structural component is described. This algorithm, the Hybrid Similarity Search, generates a similarity score based on matching both