Dataset Information

Isomer-Specific Two-Color Double-Resonance IR²MS³ Ion Spectroscopy Using a Single Laser: Application in the Identification of Novel Psychoactive Substances.

ABSTRACT: The capability of an ion trap mass spectrometer to store ions for an arbitrary amount of time allows the use of a single infrared (IR) laser to perform two-color double resonance IR-IR spectroscopic experiments on mass-to-charge (m/z) selected ions. In this single-laser IR²MS³ scheme, one IR laser frequency is used to remove a selected set of isomers from the total trapped ion population and the second IR laser frequency, from the same laser, is used to record the IR spectrum of the remaining precursor ions. This yields isomer-specific vibrational spectra of the m/z-selected ions, which can reveal the structure and identity of the initially co-isolated isomeric species. The use of a single laser greatly reduces the experimental complexity of two-color IR²MS³ and enhances its application in fields employing analytical MS. In this work, we demonstrate the methodology by acquiring single-laser IR²MS³ spectra in a forensic context, identifying two previously unidentified isomeric novel psychoactive substances (NPS) from a sample that was confiscated by the Amsterdam Police.

SUBMITTER: van Geenen FAMG

PROVIDER: S-EPMC7859929 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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Publications

Isomer-Specific Two-Color Double-Resonance IR2MS3 Ion Spectroscopy Using a Single Laser: Application in the Identification of Novel Psychoactive Substances.

van Geenen Fred A M G FAMG Kranenburg Ruben F RF van Asten Arian C AC Martens Jonathan J Oomens Jos J Berden Giel G

Analytical chemistry 20210120 4

The capability of an ion trap mass spectrometer to store ions for an arbitrary amount of time allows the use of a single infrared (IR) laser to perform two-color double resonance IR-IR spectroscopic experiments on mass-to-charge (m/z) selected ions. In this single-laser IR2MS3 scheme, one IR laser frequency is used to remove a selected set of isomers from the total trapped ion population and the second IR laser frequency, from the same laser, is used to record ...[more]

PMID: 33470107

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Project description:A novel approach for the identification of New Psychoactive Substances (NPS) by means of Raman spectroscopy coupled with Principal Components Analysis (PCA) employing the largest dataset of NPS reference materials to date is reported here. Fifty three NPS were selected as a structurally diverse subset from an original dataset of 478 NPS compounds. The Raman spectral profiles were experimentally acquired for all 53 substances, evaluated using a number of pre-processing techniques, and used to generate a PCA model. The optimum model system used a relatively narrow spectral range (1300-1750 cm-1) and accounted for 37% of the variance in the dataset using the first three principal components, despite the large structural diversity inherent in the NPS subset. Nonetheless, structurally similar NPS (i.e., the synthetic cannabinoids FDU-PB-22 & NM-2201) grouped together in the PCA model based on their Raman spectral profiles, while NPS with different chemical scaffolds (i.e., the benzodiazepine flubromazolam and the cathinone α-PBT) were well delineated, occupying markedly different areas of the three-dimensional scores plot. Classification of NPS based on their Raman spectra (i.e., chemical scaffolds) using the PCA model was further investigated. NPS that were present in the initial dataset of 478 NPS but were not part of the selected 53 training set (validation set) were observed to be closely aligned to structurally similar NPS within the generated model system in all cases. Furthermore, NPS that were not present in the original dataset of 478 NPS (test set) were also shown to group as expected in the model (i.e., methamphetamine and N-ethylamphetamine). This indicates that, for the first time, a model system can be applied to potential 'unknown' psychoactive substances, which are new to the market and absent from existing chemical libraries, to identify key structural features to make a preliminary classification. Consequently, it is anticipated that this study will be of interest to the broad scientific audience working with large structurally diverse chemical datasets and particularly to law enforcement agencies and associated scientific analytical bodies worldwide investigating the development of novel identification methodologies for psychoactive substances.

Dataset Information

Isomer-Specific Two-Color Double-Resonance IR²MS³ Ion Spectroscopy Using a Single Laser: Application in the Identification of Novel Psychoactive Substances.

Publications

Isomer-Specific Two-Color Double-Resonance IR<sup>2</sup>MS<sup>3</sup> Ion Spectroscopy Using a Single Laser: Application in the Identification of Novel Psychoactive Substances.

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