Screening method for rapid classification of psychoactive substances in illicit tablets using mid infrared spectroscopy and PLS-DA

Pereira, Leandro S.A.; Lisboa, Fernanda L.C.; Neto, José Coelho; Valladão, Frederico N.; Sena, Marcelo M.

doi:10.1016/j.forsciint.2018.05.001

Cited by 47 publications

(20 citation statements)

References 47 publications

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“…It also has to be said that this approach is to our knowledge the first that allows the characterisation of four different types of party drugs, encountered in the context of drug checking using only spectroscopy. Sure, spectroscopy and chemometrics were already used in this context, but always to characterise a specific type of samples like MDMA tablets [7][8][9][10]19 or cocaine. [11][12][13][14][15][16][17][18] Though all these papers focussed on only one type of drug samples and made often use of reference standards or specific calibration samples for quantitative estimations.…”

Section: Discussionmentioning

confidence: 99%

“…Neto et al 6 described an application based on Fourier transformed IR (FT‐IR) and discriminant analysis to identify hallucinogenic NBOMe derivatives and other new psychotropic substances on blotter papers. The majority of the papers however focussed on the characterisation of ecstasy tablets 7–10 and cocaine samples 11–18 . What all these papers have in common is that they only focus on one type of drug samples, have limited sample sets and all make use of chemometric techniques that are not or not yet available through the softwares of IR instrument vendors.…”

Section: Introductionmentioning

confidence: 99%

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An infrared spectroscopic approach to characterise white powders, easily applicable in the context of drug checking, drug prevention and on‐site analysis

Deconinck

Aït-Kaci

Raes

et al. 2020

Drug Testing and Analysis

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More and more events, such as the summer music festivals, are considering the possibilities for implementing on‐site testing of psychoactive drugs in the context of prevention and harm reduction. Although the on‐site identification is already implemented by plenty of drug checking services, the required rapid quantitative dosing of the composition of illicit substances is still a missing aspect for a successful harm reduction strategy at events. In this paper, an approach is presented to identify white powders as amphetamine, cocaine, ketamine or others and to estimate the purity of the amphetamine, cocaine and ketamine samples using spectroscopic techniques hyphenated with partial least squares (PLS) modelling. For identification purposes, it was observed that mid‐infrared spectroscopy hyphenated with PLS‐discriminant analysis allowed the distinction between amphetamine, cocaine, ketamine and other samples and this with a correct classification rate of 93.1% for an external test set. For quantitative estimation, near‐infrared spectroscopy was more performant and allowed the estimation of the dosage/purity of the amphetamine, cocaine and ketamine samples with an error of more or less 10% w/w. An easily applicable, practical and cost‐effective approach for on‐site characterisation of the majority of the psychoactive samples encountered in Belgian nightlife settings based on IR spectroscopy was proposed.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

An infrared spectroscopic approach to characterise white powders, easily applicable in the context of drug checking, drug prevention and on‐site analysis

Deconinck

Aït-Kaci

Raes

et al. 2020

Drug Testing and Analysis

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show abstract

“…Pereira et al 187,188 published two studies related to this. In the first, 187 they analyzed 73 seized samples of blotters containing NPS and 21 similar papers without drugs using ATR-FTIR and a hierarchical approach of sequential modeling using PLS-DA.…”

Section: Infrared Spectroscopymentioning

confidence: 96%

“…After careful spectral interpretation using the VIP scores, the authors mentioned that the small number of samples in each class did not allow for more reliable models but the potential of the methodology had been demonstrated. In the second study, 188 they used the same method to classify confiscated ecstasy-like tablets containing cathinone, tryptamines and other amphetamine types, including the well-known MDMA. The PLS-DA model discriminated four classes of substances: 5-MeO-MiPT, MDMA, 3,4-methylenedioxy-amphetamine (MDA), methamphetamine and cathinone.…”

Section: Infrared Spectroscopymentioning

confidence: 99%

Vibrational Spectroscopy and Chemometrics in Forensic Chemistry: Critical Review, Current Trends and Challenges

Silva¹,

Braz²,

Pimentel³

2019

J. Braz. Chem. Soc.

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The present manuscript makes an extensive review of the scientific approaches developed in the last decade involving infrared and Raman spectroscopy combined with chemometrics for solving several issues in the investigation of the most relevant forensic traces, such as questioned documents and currency, explosives, gunshot residues, illicit drugs and body fluids. In addition, current trends, main challenges and the adequate use of several chemometric techniques are discussed. Principal component analysis (PCA) was found to be the most used technique. This unsupervised approach, however, has sometimes been misunderstood as a classification technique. Discriminant analysis techniques are widely employed, leaving a range of possibilities for application of class-modeling techniques, particularly in cases of problems regarding only one target class. In addition, increasingly complex dataset structures frequently require nonlinear approaches or flexible techniques such as multivariate curve resolution-alternating least squares (MCR-ALS). Results reporting, however, still lack reliable quality parameters and sample representativeness, posing a significant challenge to the solution of forensic problems. Regarding the analytical techniques, Raman has been playing an important role, especially in the area of questioned documents and of body fluids. Portable and hyperspectral imaging infrared spectrometers have also been showing significant potential in forensic applications.

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“…Infrared (IR) and Raman spectroscopies belong to the other most common choices for the analysis of solid illicit street drug samples as they generally enable a fast and relatively cheap analysis (Stewart et al, 2012;Jones et al, 2016;Maheux et al, 2016;Apirakkan et al, 2018;Pereira et al, 2018). Their application does not demand a complicated sample preparation and commercially available portable spectrometers offer the possibility of in situ measurements (Correia et al, 2018;Yu et al, 2018).…”

Section: Introductionmentioning

confidence: 99%

Can X-Ray Powder Diffraction Be a Suitable Forensic Method for Illicit Drug Identification?

et al. 2020

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New psychoactive substances (NPSs) are associated with a significant number of intoxications. With the number of readily available forms of these drugs rising every year, there are even risks for the general public. Consequently, there is a high demand for methods sufficiently sensitive to detect NPSs in samples found at the crime scene. Infrared (IR) and Raman spectroscopies are commonly used for such detection, but they have limitations; for example, fluorescence in Raman can overlay the signal and when the sample is a mixture sometimes neither Raman nor IR is able to identify the compounds. Here, we investigate the potential of X-ray powder diffraction (XRPD) to analyse samples seized on the black market. A series of psychoactive substances (heroin, cocaine, mephedrone, ephylone, butylone, JWH-073, and naphyrone) was measured. Comparison of their diffraction patterns with those of the respective standards showed that XRPD was able to identify each of the substances. The same samples were analyzed using IR and Raman, which in both cases were not able to detect the compounds in all of the samples. These results suggest that XRPD could be a valuable addition to the range of forensic tools used to detect these compounds in illicit drug samples.

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Screening method for rapid classification of psychoactive substances in illicit tablets using mid infrared spectroscopy and PLS-DA

Cited by 47 publications

References 47 publications

An infrared spectroscopic approach to characterise white powders, easily applicable in the context of drug checking, drug prevention and on‐site analysis

An infrared spectroscopic approach to characterise white powders, easily applicable in the context of drug checking, drug prevention and on‐site analysis

Vibrational Spectroscopy and Chemometrics in Forensic Chemistry: Critical Review, Current Trends and Challenges

Can X-Ray Powder Diffraction Be a Suitable Forensic Method for Illicit Drug Identification?

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