Combining attenuated total reflectance- infrared spectroscopy and chemometrics for the identification and the dosage estimation of MDMA tablets

Deconinck, Éric; Campenhout, Raf Van; Aouadi, C.; Canfyn, Michaël; Bothy, J.L.; Gremeaux, Lies; Blanckaert, Peter; Courselle, P.

doi:10.1016/j.talanta.2018.11.027

Cited by 29 publications

(17 citation statements)

References 12 publications

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“…The presented approach can be combined with the approach described for MDMA tablets, 19 allowing the on‐site analysis of the majority of the samples encountered in nightlife settings encountered in Belgium. When a sample is not part of the big four (MDMA, amphetamine, cocaine and ketamine), the sample should still be sent to a laboratory or, alternatively, be analysed using another ‘mobile’ technique.…”

Section: Discussionmentioning

confidence: 99%

“…Another disadvantage is that quantitative analysis with NIR only estimates the dosage/purity, and this in a range of 5% w/w for MDMA tablets 19 and 10% w/w for amphetamine, cocaine and ketamine samples. The latter could be improved by selecting more specific spectral regions of the NIR spectrum.…”

Section: Discussionmentioning

confidence: 99%

“…and active ingredients, followed by further characterisation. In this context, our group developed an IR spectroscopic approach combined with chemometrics to discriminate MDMA‐containing tablets from other tablets, followed by an estimation of the MDMA dosage in said tablets 19 . This approach was developed using real‐life samples seized at different summer festivals in Belgium, without the necessity of reference standards.…”

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: Discussionmentioning

confidence: 99%

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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“…Tujuan dari penelitian ini yaitu untuk mengidentifikasi barang bukti tablet yang diduga ekstasi (MDMA) menggunakan metode tes warna dan GCMS. Identifikasi ini sangat penting bagi petugas penegak hukum dan staf layanan darurat sebagai upaya pengurangan penggunaan narkoba (Deconinck et al, 2019). Metode yang digunakan untuk analisis pendahuluan atau uji screening yaitu dengan mengamati perubahan warna secara kualitatif menggunakan reagent marquis (Fasich, 1999), (Couchman et al, 2019); (Graziano et al, 2019).…”

Section: Pendahuluanunclassified

Identifikasi Ekstasi/MDMA Menggunakan Analisis Tes Warna dan Gas Chromatography-Mass Spectrometry (GCMS)

Rahayu

Astuti

Prasetya³

2020

juses

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MDMA (3,4-Methilendioxymethamphetamine) atau sering dikenal ekstasi yaitu senyawa turunan amfetamin yang dapat menyebabkan rasa senang berlebihan dan biasanya banyak digunakan pada festival musik dansa atau diskotik. Penggunaan MDMA dapat memepengaruhi resiko kesehatan yang serius diantaranya dalam jangka pendek menyebabkan hipertermia, kejang, aritmia, hiponatremia, rhabdomiolisis dan kerusakan jangka panjang pada sistem saraf pusat. Salah satu metode untuk mengidentifikasi adanya senyawa MDMA yaitu menggunakan tes warna dan GCMS “Gas Chromatography-Mass Spectrometry”. Uji tes warna merupakan uji screening untuk mengatahui ada tidaknya senyawa MDMA dalam sampel dengan menggunakan reagen marquis. Sedangkan GCMS yaitu instrumen yang dapat digunakan untuk mengetahui kandungan suatu senyawa dalam sampel dengan membandingkan waktu retensi antara senyawa yang belum diketahui dengan waktu retensi referensi. Pada penelitian ini, penulis melakukan identifikasi barang bukti tablet menggunakan analisis tes warna dan GCMS. Hasil yang diperoleh pada uji tes warna yaitu terjadi perubahan warna dari merah menjadi hitam. Kemudian dilakukan uji konfirmatif menggunakan metode GCMS. Hasil yang diperoleh yaitu pada spektra GC terdapat dua puncak yang menonjol yaitu MDMA dan kafein dengan waktu retensi berturut-turut yaitu 10,875 menit dan 13,341 menit. Hasil ini sesuai dengan Library W10N11. Berdasarkan hasil pengujian tersebut, dapat disimpulkan bahwa sampel barang bukti tablet merah merupakan psikotropika golongan 1 yaitu ekstasi/ MDMA.

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“…The methodology was considered accurate for qualitative and quantitative analysis of drug samples. A similar approach was employed by Deconinck et al 185 for 267 seized ecstasy tablets and other party drugs, also using DR-NIR and ATR-FTIR. PLS-DA was used for classification and PLS calibration for quantification of MDMA tablets.…”

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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Combining attenuated total reflectance- infrared spectroscopy and chemometrics for the identification and the dosage estimation of MDMA tablets

Cited by 29 publications

References 12 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

Identifikasi Ekstasi/MDMA Menggunakan Analisis Tes Warna dan Gas Chromatography-Mass Spectrometry (GCMS)

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

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