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

Abstract

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 information from a rapid, simple analysis. The data produced by these systems, while extremely useful, can be difficult to interpret, especially in the case of complex mixtures, and therefore, mass spectral databases are often used to assist in interpretation of data. Development of these databases can be expensive and time-consuming and often relies on manual evaluation of the underlying data. The National Institute of Standards and Technology (NIST) released an initial DART-MS in-source collisional-induced dissociation mass spectral database for seized drugs in the early 2010s but it has not been updated to reflect the increasing prevalence of novel psychoactive substances. Recently, efforts to update the database have been undertaken. To assist in development of the database, an automated data evaluation process was also created. This manuscript describes the new NIST DART-MS Forensics Database and the steps taken to automate the data evaluation process.

Keywords: DART-MS; data evaluation; database; library; seized drugs.

Figure 1.

Schematic of overall workflow for inclusion of compound spectra into the database.

Figure 2.

Example of mass spectral substructure annotation procedure for a unit-mass resolution electron ionization mass spectrum (for illustrative purposes).