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Development of an Open-Source Direct Analysis in Real Time Mass Spectrometry (DART-MS) Search Software and Library Building Tool for the Analysis of Complex Drug Mixtures

NCJ Number
Edward Sisco
Date Published
18 pages

With the goal of providing a more efficient and effective means of analyzing multi-component drugs being increasingly found in the United States, the current project’s goal was to develop and release a direct analysis in real time mass spectrometry (DART-MS) Data Interpretation Tool (DIT), a free, flexible, vendor agnostic, and open-source DART-MS mixture interpretation software platform.



One of the major drivers for increased case submissions and turnaround times of forensic laboratories is the emergence of new psychoactive substances (NPSs) and synthetic opioids. DART-MS is one of the analytical tools forensic chemists are using to address some issues posed by these and other emerging drugs. Although DART-MS is traditionally used to obtain a simple presumptive mass spectrum, novel applications of the technique are beginning to emerge. One of the main drawbacks to DART-MS for forensic laboratories is the difficulty of data processing and interpretation, especially for complex mixtures. Currently, data processing typically involves extraction of a mass spectrum from a case sample, and its presumed molecular ion peak is compared to a look-up table of molecular ions for known drugs or compound of interest. This approach does not provide the chemist with any additional information or confidence level that the presumed molecular ion peak from the mass spectrum is produced by the suspected drug. The software developed in the current project provides laboratories with a means to interpret mixture spectra, use new NIST DART-MS spectral databases, and generate reports. Although the initial development and application of this software focused on seized drug analysis, the platform could be leveraged for any application for which a database exists. This report details the methodologies and outcomes of this project. 3 tables, 1 figure, and 19 references