Developments in high-resolution mass spectrometric analyses of new psychoactive substances

Abstract

The proliferation of new psychoactive substances (NPS) has necessitated the development and improvement of current practices for the detection and identification of known NPS and newly emerging derivatives. High-resolution mass spectrometry (HRMS) is quickly becoming the industry standard for these analyses due to its ability to be operated in data-independent acquisition (DIA) modes, allowing for the collection of large amounts of data and enabling retrospective data interrogation as new information becomes available. The increasing popularity of HRMS has also prompted the exploration of new ways to screen for NPS, including broad-spectrum wastewater analysis to identify usage trends in the community and metabolomic-based approaches to examine the effects of drugs of abuse on endogenous compounds. In this paper, the novel applications of HRMS techniques to the analysis of NPS is reviewed. In particular, the development of innovative data analysis and interpretation approaches is discussed, including the application of machine learning and molecular networking to toxicological analyses.

Retrospective identification of new psychoactive substances in patient samples submitted for clinical drug analysis

“…In this study, we describe the retrospective identification of NPS in raw data from liquid chromatographyhigh resolution mass spectrometry (LC-HRMS) analysis of clinical samples, which had been routinely analysed in a panel identifying approximately 70 drugs, 28 to identify the prevalence, emergence of new NPS and the demographics of NPS users within the clinical setting. The concept of retrospective analysis of NPS in LC-HRMS data has been used previously, [29][30][31][32][33] but to our knowledge not on clinical routine samples in a scale allowing for epidemiological analyses. Herein, we also demonstrate that this approach, applied on clinical samples, can generate demographic data of clinical interest.…”

Integrated biorecognition : mass spectrometry approaches

“…Mass spectrometry (MS) is a fundamental analytical technology proven by its applications ranging from clinical (100)(101)(102), food (103)(104)(105), environmental (106,107), and even forensics, airport security, and space missions (108)(109)(110). As early as the beginning of the 20 th century, J.J. Thomson developed the parabola spectrograph, the first-ever mass spectrometer, which operated under the same main principles as the modern mass spectrometers (111,112).…”