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NIST Mass Spectrometry Data Center standard reference libraries and software tools: Application to seized drug
William E Wallace1, Arun S Moorthy1
1Mass Spectrometry Data Center, Biomolecular Measurement Division, National Institute of Standards and Technology, Gaithersburg, Maryland, USA.
Journal of Forensic Sciences
|May 19, 2023
Summary
The National Institute of Standards and Technology (NIST) offers mass spectral libraries and software to help analysts identify novel fentanyl-related substances (FRS) when certified samples are unavailable. These tools aid in accurate identification using techniques like gas chromatography-mass spectrometry.
Area of Science:
- Forensic Chemistry
- Analytical Chemistry
- Mass Spectrometry
Background:
- Seized drug analysis often involves identifying novel or unknown substances.
- Fentanyl-related substances (FRS) pose a significant challenge due to their prevalence and structural diversity.
- Lack of certified reference materials for novel FRS hinders accurate identification.
Purpose of the Study:
- To describe the National Institute of Standards and Technology's Mass Spectrometry Data Center (NIST MSDC) standard reference libraries and software.
- To highlight the utility of these tools for seized drug analysts, particularly for identifying fentanyl-related substances (FRS).
- To provide resources for analysts encountering novel substances without certified samples.
Main Methods:
- Utilizing NIST's three standard reference mass spectral libraries.
- Employing six NIST software packages for mass spectral analysis, library searching, and data interpretation.
- Applying gas chromatography-mass spectrometry (GC-MS) and direct analysis in real-time (DART) mass spectrometry for fentanyl identification examples.
Main Results:
- NIST provides comprehensive mass spectral libraries and software tools.
- These resources facilitate the identification of fentanyl-related substances (FRS).
- Demonstrated examples of FRS identification using GC-MS and DART-MS.
Conclusions:
- NIST MSDC tools are valuable for seized drug analysts.
- The libraries and software support the identification of novel and emerging FRS.
- Online tutorials are available to assist users.
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