Dataset of near-infrared spectral data of illicit-drugs and forensic casework samples analyzed by five portable spectrometers operating in different wavelength ranges

The increasing amount of globally seized controlled sub-stances in combination with the more diverse drugs-of -abuse market encompassing many new psychoactive sub-stances (NPS) provides challenges for rapid and reliable on -site presumptive drug testing. Long-established colorimet-ric spot tests tend to fail due to the unavailability of reli-able tests for novel drugs and to false-positive reactions on commonly encountered substances. In addition, handling of samples and chemicals is required. Spectroscopic techniques do not have these disadvantages as spectra are compound- specific and non-invasive tests are possible. Near-infrared (NIR) spectroscopy is a promising technique for on-scene forensic drug detection. Numerous portable devices were in-troduced in the market in recent years. However, most hand-held spectrometers operate in different and relatively con-fined wavelength ranges compared to the full 780 - 2500 nm NIR wavelength range. In addition, their spectral resolution is limited compared to benchtop instruments. This dataset presents the NIR spectra of 430 forensic samples, includ-ing regularly encountered illicit-drugs, NPS, commonly used adulterants, bulking-agents and excipients, and seized case-work materials (powders and tablets). Data is available from 5 different NIR spectrometers; including a benchmark high-resolution, full range 350-2500 nm laboratory grade instru-ment and 4 portable spectrometers operating in the ranges of 130 0-260 0 nm, 1550-1950 nm, 950-1650 nm and 740-1070 nm. Via this dataset, spectra of illicit-drugs become available to institutes that typically do not have access to controlled substances. This data can be used to develop chemometric detection and classification models for illicit-drugs and pro-vide insight in diagnostic spectral features that need to be recorded for reliable detection models. Additionally, the high-resolution, full range VIS-NIR spectra of the benchmark ASD instrument can be used for in-silica predictions of spectra in a certain wavelength range to provide insight in the optimal resolution and wavelength range of a prospective portable device.(c) 2022 The Author(s). Published by Elsevier Inc. This is an open access article under the CC BY license ( http://creativecommons.org/licenses/by/4.0/ )