Early detection of emerging street drugs by near infrared spectroscopy and chemometrics R. Risoluti a,n , S. Materazzi a , A. Gregori b , L. Ripani b a Department of Chemistry –“Sapienza” University of Rome, p.le A.Moro 5, 00185 Rome, Italy b Carabinieri RIS, Scientific Investigation Department, v.le Tor di Quinto, Rome, Italy article info Article history: Received 21 October 2015 Received in revised form 17 February 2016 Accepted 19 February 2016 Available online 15 March 2016 Keywords: Forensic science NIR New drugs NBOMe JWH, AKB48 abstract Near-infrared spectroscopy (NIRs) is spreading as the tool of choice for fast and non-destructive analysis and detection of different compounds in complex matrices. This paper investigated the feasibility of using near infrared (NIR) spectroscopy coupled to chemometrics calibration to detect new psychoactive substances in street samples. The capabilities of this approach in forensic chemistry were assessed in the determination of new molecules appeared in the illicit market and often claimed to contain “non-illegal” compounds, although exhibiting important psychoactive effects. The study focused on synthetic mole- cules belonging to the classes of synthetic cannabinoids and phenethylamines. The approach was vali- dated comparing results with officials methods and has been successfully applied for “in site” de- termination of illicit drugs in confiscated real samples, in cooperation with the Scientific Investigation Department (Carabinieri-RIS) of Rome. The achieved results allow to consider NIR spectroscopy analysis followed by chemometrics as a fast, cost-effective and useful tool for the preliminary determination of new psychoactive substances in forensic science. & 2016 Elsevier B.V. All rights reserved. 1. Introduction New psychoactive substances (NPS), are a large group of syn- thetic molecules frequently found in the street market as drugs of abuse. Typical examples are synthetic cannabinoids, cathinones, piperazines, and tryptamines. In addition, new drugs are currently proposed, like molecules derivatives of phenethylamines [1] and most of them are not yet completely controlled by international drug conventions, and may pose a public health threat. In parti- cular, the risk is strictly related to the difficulty of predicting the actual consumed dose, due to variability of active ingredients concentration in consumed products, and as opposed to those claimed by the manufacturer. In addition, the difficulty of pre- dicting the actual pharmacological and toxicological effects related to the simultaneous consumption of different psychoactive in- gredients contained in single products, requires a rapid screening and identification of these materials. Recently, a class of “2C” designer drugs, dimethoxyphenyl-N- [(2-methoxyphenyl) methyl]ethanamine) derivatives have become easily obtainable over the internet, particularly 2-(4-iodo-2,5-di- methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine (25I- NBOMe). Blotter papers containing 25I-NBOMe appeared on the designer drug market in 2011 [2] sold under various names in- cluding 25I, INB-MeO, N-bomb, Smiles, Solaris and Cimbi-5. These N-benzyl phenylethylamine derivatives are potent serotonin 5-HT2A receptor agonists [3–5]. Investigation of these (often not illegal) substances by official methods of analysis is usually performed by applying im- munoassays [6], gas chromatography (GC) [7,8], capillary electro- phoresis (CE) [9,10] or liquid chromatography (LC) [11–14]. Nowadays it is becoming always more important to develop fast, reproducible and easy-to-use preliminary methods to allow the “on street” early detection to decide the following official analysis in forensic laboratories. In addition, it should be very useful the possibility to have techniques able to give suggestions on the class of molecules when a new drug is found on the market. Near-infrared reflectance spectroscopy (NIRs) proved to be fast and precise to identify and quantify substances of abuse without destroying the samples [15]. In this work, NIR spectroscopy combined with chemometrics was tested to be proposed as a useful tool to easily and early detect new drug molecules in real street samples. In addition, results demonstrated that NIRs application, supported by chemometrics, could in addition predict the class of molecule of new drugs. Qualitative data was consequently the main focus of this approach. To this end, standard molecules was analyzed as such and in simulated matrices, to check the matrix influence on the Contents lists available at ScienceDirect journal homepage: www.elsevier.com/locate/talanta Talanta http://dx.doi.org/10.1016/j.talanta.2016.02.044 0039-9140/& 2016 Elsevier B.V. All rights reserved. n Corresponding author. E-mail address: roberta.risoluti@uniroma1.it (R. Risoluti). Talanta 153 (2016) 407–413