Sensor for Rapid In-Field Classification of Cannabis Samples Based on Near-Infrared Spectroscopy.

A rugged handheld sensor for rapid in-field classification of cannabis samples based on their THC content using ultra-compact near-infrared spectrometer technology is presented. The device is designed for use by the Austrian authorities to discriminate between legal and illegal cannabis samples directly at the place of intervention. Hence, the sensor allows direct measurement through commonly encountered transparent plastic packaging made from polypropylene or polyethylene without any sample preparation. The measurement time is below 20 s. Measured spectral data are evaluated using partial least squares discriminant analysis directly on the device's hardware, eliminating the need for internet connectivity for cloud computing. The classification result is visually indicated directly on the sensor via a colored LED. Validation of the sensor is performed on an independent data set acquired by non-expert users after a short introduction. Despite the challenging setting, the achieved classification accuracy is higher than 80%. Therefore, the handheld sensor has the potential to reduce the number of unnecessarily confiscated legal cannabis samples, which would lead to significant monetary savings for the authorities.

Mass, NMR and IR spectroscopic characterization of pentedrone and pentylone and identification of their isocathinone by-products.

This study presents and discusses the mass spectrometric, nuclear magnetic resonance spectroscopic and infrared spectroscopic data of the designer drugs pentedrone (2-methylamino-1-phenylpentan-1-one) and its methylenedioxy analog pentylone (2-methylamino-1-(3,4-methylenedioxyphenyl)pentan-1-one). The structure elucidation of the aliphatic parts was carried out by product ion spectroscopy of the immonium ion with m/z=86 formed after electron ionization, and by one- and two-dimensional (1)H- and (13)C-NMR spectroscopy on the hydrochloride salts to verify the structure of the alkyl side chain and to determine the methylenedioxy position in the aromatic ring of pentylone. Furthermore, two typical cathinone synthesis by-products were detected besides the main compounds. Their mass spectra are discussed and for one of them (1-methylamino-1-phenylpentan-2-one (isopentedrone)) a NMR assignment was possible in the existing mixture.

Cavities generated by self-organised monolayers as sensitive coatings for surface acoustic wave resonators.

Silanisation of quartz substrate surfaces with a mixture of two chlorosilanes, namely trimethylchlorosilane and 7-octenyldimethylchlorosilane, leads to sensitive coatings for volatile organic compounds (VOC) on surface acoustic wave (SAW) devices. In this way we created monolayers of molecular cavities engulfing the analytes according to host-guest chemistry directly on the device surfaces, and also confirmed the occurrence of such cavities by molecular modelling. We monitored the binding process of the silanes by using Fourier transform infrared (FTIR) spectrometry and atomic force microscopy (AFM). In order to increase the stiffness of the cavities, we crosslinked the terminal double bonds of the long spacers by heating the surface in the presence of a radical initiator. Compared to SAW delay lines silanised with trimethylchlorosilane, devices modified with the binary silane mixture lead to substantially higher frequency shifts when exposed to solvent vapour streams. Nearly instantaneous responses can be observed, which e.g. allows xylene detection down to a few ppm.