Spectral Trends in DART-MS Data Obtained from the NIST DART-MS Forensics Database: A possible resource for unknown compound classification

Published

October 21, 2025

Author(s)

William Feeney, Ruthmara Corzo, Arun Moorthy, Edward Sisco

Abstract

The ever-changing drug landscape has caused a continual strain on resources for forensic drug chemistry laboratories. With the influx of novel psychoactive substances and other emerging compounds of concern, the utility of traditional screening approaches are being diminished. To fill this void, some laboratories are implementing techniques like direct analysis in real time mass spectrometry (DART-MS) that offer rapid analysis times. The use of screening tools that collect spectral information provides an opportunity for gaining in-depth information about the compounds within a sample, including complete unknowns. This manuscript seeks to simplify the approach for unknown classification or identification using DART-MS data by compiling existing scientific literature and combining it with results from an exploratory analysis of the NIST DART-MS Forensic Database. Specifically, this work investigates protonated molecule abundance, shared and unique neutral losses, and mass spectral distributions for commonly encountered drug classes. Several examples of how this information can be used to classify new compounds are included.

Citation

Forensic Chemistry

Volume

46

Pub Type

Journals

Download Paper

https://doi.org/10.1016/j.forc.2025.100705

Local Download

Keywords

novel psychoactive substances (NPS), DART-MS, is-CID mass spectral classifications, seized drugs

Citation

Feeney, W. , Corzo, R. , Moorthy, A. and Sisco, E. (2025), Spectral Trends in DART-MS Data Obtained from the NIST DART-MS Forensics Database: A possible resource for unknown compound classification, Forensic Chemistry, [online], https://doi.org/10.1016/j.forc.2025.100705, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=959363 (Accessed March 20, 2026)