Identification of phase-I and phase-II metabolites and the metabolic pathway of the novel synthetic cannabinoid 5F-EDMB-PICA in vitro.

5F-EDMB-PICA is a newly emerged synthetic cannabinoid which has been characterized in relevant literature in recent years. Although phase-I metabolites of 5F-EDMB-PICA have been partly reported, the phase-II metabolism of this synthetic cannabinoid has not been studied yet. In this study, we established a phase-I and phase-II metabolism model in vitro by using pooled human liver microsomes, NADPH regeneration system, and UGT incubation system, with 1 mg/ml 5F-EDMB-PICA added and incubated at 37 °C for 60 min. The metabolites were analyzed by Q Exactive™ Hybrid Quadrupole-Orbitrap™ Mass Spectrometer, via which we discovered and identified 14 phase-I metabolites and 4 phase-II metabolites of 5F-EDMB-PICA, involving pathways such as ester hydrolysis, dehydrogenation, hydrolytic defluorination, hydroxylation, dihydroxylation, glucuronidation, and combinations of the pathways mentioned above. We recommend considering the monohydroxylation metabolites (M9, M10) with higher content and intact ester and 5-fluoropentyl structures as potential biomarkers of 5F-EDMB-PICA.

Surface-enhanced Raman imaging through sprayed probes for the application in chemical visualization of methamphetamine within fingerprints.

For fingerprint-involved forensic investigations, cyanoacrylates and inorganic nanophosphors are mostly used for fingerprint visualization. However, methods to simultaneously report fingerprint images and the corresponding specific chemical information have yet to be realized. In this work, chemical visualization of the analytes in fingerprints is achieved through surface-enhanced Raman spectroscopy (SERS) measurements with the aid of spray-dispersed gold nanorods (AuNRs). The optimal coverage of AuNRs was studied by theoretical simulations and experimental operations. A rapid sampling of fingerprints with the chemical of interest was developed by tuning the spray parameters. In particular, the SERS imaging of methamphetamine in fingerprint latent was attempted by addressing the SERS spectral features of methamphetamine. This chemical visualization method reflects both the graphical and chemical characteristics of fingerprints in a single batch measurement, in which methamphetamine can be detected and mapped at the concentration of 10-5 M. The data processing approach was also modified by employing relevant logical judgments. The improved SERS images with sharpened patterns of fingerprints were obtained by involving the scored multi-peak judgments.

Fabrication of an Optoplasmonic Raft with Improved SERS Performance Detecting Methamphetamine through Bubble Enrichment.

In this work, a novel raft-like structure that combines noble metal nanoparticles (NPs) with an interconnected layer of hemispherical dielectric shell was fabricated and characterized. It was discovered that this hybrid material can enhance the optoplasmonic interaction between plasmonic and dielectric components, thereby improving the sensing performance in surface-enhanced Raman spectroscopy (SERS). Varied geometric parameters of the fabricated optoplasmonic raft, including the inner diameter and thickness of the dielectric shell, were attempted and analyzed through numerical simulation and experimental SERS measurements. With particular size, thickness, and incident orientation, the silica shell focuses the incident optical flow into the deposited silver NPs, undergoing similar near-field focusing behavior in comparison with other optoplasmonic entities. This optoplasmonic raft floating on the water surface is able to harvest the target molecules effectively through bubble enrichment, which rapidly captures and concentrates analytes from the aqueous phase. With a limited sampling time, the sensing performance of the developed optoplasmonic raft is improved by applying the optimized parameters involved in bubble enrichment. The substrates and corresponding enrichment method were implemented in the detection of methamphetamine (METH), achieving a limit of detection (LOD) down to 0.035 nM. As for practical onsite detection, the developed substrate and bubbling strategy were applied in an assembled set, employing a portable Raman spectrometer and an air pump. This set is able to detect METH dissolved in regular commercial beer, which is quite competent in the investigation of drug abuse.

Screening strategy for ketamine-based new psychoactive substances using fragmentation characteristics from high resolution mass spectrometry.

Recreational designer drugs called new psychoactive substances (NPS) are emerging and pose enormous risks to public health. Detection of recently discovered or unreported NPS remains a huge challenge by using traditional targeted mass spectrometry methods. Here a novel screening strategy was developed to detect both known and novel analogs of NPS based on fragmentation characteristics from liquid chromatography-high resolution mass spectrometry (LC-HRMS). The HRMS fragmentation pathway of one selected NPS family was investigated to form a database containing predicted drugs as well as their mass characteristics. During the study, an unexpected substituent effect was found to distinguish geometric isomers. Seventy-eight seized samples were analyzed using this strategy, four ketamine-based NPS were detected and three of them were newly marketed. The substituent effect predicted the position of their phenylic substituent, the results were confirmed by NMR.

Host-guest energetic nanocomposites based on self-assembly of multi-nitro organic molecules in nanochannels of mesoporous materials.

Host-guest energetic nanocomposites have been synthesized by self-assembly of the high energy density compound HNIW in nanometer-scale channels of an ordered mesoporous material SBA-15. The complete impregnation of HNIW can be achieved in acetone solvent at ambient temperature, and the maximum amount was around 70 wt%. Structural characterizations were systematically provided by XRD, TEM, N(2) adsorption, TG, (13)C solid-state NMR and FT-IR. The tendency of multi-nitro organic molecules to self-assemble when the solvent evaporated has been described. Hydrogen bond interactions were considered as the main driving force, so the choices of matched host matrix and guest organic compounds were pivotal for implementing this process. The thermal properties of nanocomposites were measured by DSC analysis. Compared with pure HNIW and a physical mixture, the decomposition peak temperature of the confined crystals decreased about 11 °C, while the total amount of heat released slightly increased. This strategy can also be expanded to other similar host-guest systems.