Assessing the effectiveness of the NIST DART-MS Forensics Database and Data Interpretation Tool for designer drug screening with alternative instrumentation

• Published in: International journal of mass spectrometry 2023-01, Vol.483, p.116964, Article 116964
• Main Authors: Couch, Alleigh N., Sharp, Jared, Davidson, J. Tyler
• Format: Article
• Language: English
• ISSN: 1387-3806; 1873-2798
• DOI: 10.1016/j.ijms.2022.116964

The increasing prevalence of designer drugs has contributed towards the adoption of rapid screening techniques, such as direct analysis in real time-mass spectrometry (DART-MS). Recently, the National Institute of Standards and Technology (NIST) developed a DART-MS Forensics Database and Data Interpretation Tool (DIT) to assist practitioners with the interpretation of seized drug mixtures. However, this resource was only designed for DART ionization coupled with AccuTOF high-resolution mass spectrometers. This study assesses the effectiveness of the NIST DART-MS Forensics Database and DIT for mixture interpretation using other soft ionization sources, such as electrospray ionization (ESI), and coupling DART to an Agilent 6530 quadrupole time-of-flight (Q-TOF) mass spectrometer. As the seized drug community continues to shift towards the use of in-source collision-induced dissociation (IS-CID) with single-stage mass spectrometers coupled with soft ionization sources, it is imperative to understand the similarity of the generated IS-CID fragment ion spectra and the effectiveness of the DIT for seized drug screening using instrumentation other than the DART-AccuTOF. Pearson product-moment correlations (PPMCs) revealed a high degree of spectral similarity between the ESI-IS-CID and DART-IS-CID fragment ion spectra collected across a range of activation conditions. The 95% confidence interval for the average highest PPMC coefficient across the 12 designer drugs in this study was 0.9295 ± 0.0031. More importantly, nearly identical mixture interpretation results were obtained when the ESI-IS-CID and DART-IS-CID fragment ion spectra were analyzed with the DIT. In all cases, the DIT was able to identify a potential library match with at least two match types between the low and high IS-CID spectra for all compounds present in each mixture. Demonstrating the potential applicability of the NIST DART-MS Forensics Database and DIT for the screening of seized drug mixtures using instrumentation other than the DART-AccuTOF provides support for the expanded applicability of this freely available resource. [Display omitted] •ESI- and DART-generated IS-CID spectra are highly comparable.•NIST DIT is compatible with IS-CID spectra from non-DART AccuTOF instrumentation.•Support for expanded applicability of the NIST DART-MS Forensics Database and DIT.•Similar screening results for drug mixtures using ESI- and DART-IS-CID spectra.•Proposed criteria to maximize the value of NIST