Detection of newly emerging psychoactive substances using Raman spectroscopy and chemometrics

Calvo‐Castro, Jesus; Guirguis, Amira; Samaras, Eleftherios; Zloh, Mire; Kirton, Stewart B.; Stair, Jacqueline L.

doi:10.1039/c8ra05847d

Cited by 24 publications

(26 citation statements)

References 36 publications

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“…This approach should be adopted routinely (Hikin et al, 2018), and especially in cases of death from uncertain or questionable causes (Lucyk and Nelson, 2017; Prekupec et al, 2017; Drummer, 2018). New approaches for the detection of potential unknown psychoactive substances, e.g., in the Emergency Departments, need to be developed, in order to identify and classify compounds that are new to the market and absent from existing chemical libraries (Assi et al, 2015; Guirguis et al, 2017; Calvo-Castro et al, 2018; Food and Drug Administration [FDA], 2018; News Release, 2018).…”

Section: Discussionmentioning

confidence: 99%

Assessing the 2004–2018 Fentanyl Misusing Issues Reported to an International Range of Adverse Reporting Systems

et al. 2019

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Objective: A recent, global, increase in the use of opioids including the prescribing, highly potent, fentanyl has been recorded. Due its current popularity and the potential lethal consequences of its intake, we aimed here at analyzing the fentanyl misuse, abuse, dependence and withdrawal-related adverse drug reactions (ADRs) identified within the European Medicines Agency (EMA), the United Kingdom Yellow Card Scheme (YCS), and the United States Food and Drug Administration (FDA) Adverse Event Reporting System (FAERS) databases.Methods: Descriptive analysis of both ADRs and related cases.Results: The analysis of fentanyl-related misuse, abuse, dependence and withdrawal cases reported during years 2004–2018 to the EMA, the YCS, and the FAERS showed increasing levels overtime, specifically, EMA-related data presented two peaks (e.g., in 2008 and 2015), whilst the FAERS dataset was characterized by a dramatic increase of the ADRs collected over the last 18 months, and particularly from 2016. Some 127,313 ADRs (referring to n = 6,161 patients/single cases) related to fentanyl’s misuse/abuse/dependence/withdrawal issues were reported to EMA, with 14,287 being judged by the reporter as “suspect.” The most represented ADRs were: “drug dependence “(76.87%), “intentional product misuse” (13.06%), and “drug abuse” (7.45%). Most cases involved adult males and the concomitant use of other prescribing/illicit drugs. A range of idiosyncratic (i.e., ingestion/injection of transdermal patches’ fentanyl) and very high-dosage intake cases were here identified. Significant numbers of cases required either a prolonged hospitalization (192/559 = 34.35%) or resulted in death (185/559 = 33.09%). Within the same time frame, YCS collected some 3,566 misuse/abuse/dependence/withdrawal ADRs, corresponding to 1,165 single patients/cases, with those most frequently reported being “withdrawal,” “intentional product misuse,” and “overdose” ADRs. Finally, FAERS identified a total of 19,145 misuse/abuse/dependence/withdrawal-related cases, being “overdose,” withdrawal, and “drug use disorder/drug abuse/drug diversion” the most represented ADRs (respectively, 43.11, 20.80, and 20.29%).Conclusion: Fentanyl abuse may be considered a public health issue with significant implications for clinical practice. Spontaneous pharmacovigilance reporting systems should be considered for mapping new trends of drug abuse.

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Section: Discussionmentioning

confidence: 99%

Assessing the 2004–2018 Fentanyl Misusing Issues Reported to an International Range of Adverse Reporting Systems

et al. 2019

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“…Spectral preprocessing is a common strategy to extract useful information from the raw spectral data and remove nonselective systematic and random signal fluctuations. 24,25,37 Figure 2 shows the (a) raw spectral data, (b) data after SNV preprocessing, (c) subsequent smoothing, and (d) a 1,560-to 1,756-cm −1 selection with baseline correction for both cocaine HCl and cocaine base. Spectra of the cutting agents levamisole, paracetamol, and procaine are shown in the same plots to demonstrate the spectral selectivity.…”

Section: Spectral Selectivitymentioning

confidence: 99%

“…The spectral selectivity of Raman spectroscopy for pure drug substance detection and classification was demonstrated by Calvo Castro et al, who analyzed a large set of 478 NPS and visualized several group-specific features using PCA. 25 Supervised chemometric approaches were applied for classification or quantification issues within and outside the forensic field. Jiménez Carvalo et al 26 applied partial least squares (PLS) discriminant analysis (PLS-DA) and regression (PLS-R) on Raman spectra for olive oil classification and quantification.…”

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confidence: 99%

Performance evaluation of handheld Raman spectroscopy for cocaine detection in forensic case samples

Kranenburg

Verduin

Ridder³

et al. 2021

Drug Testing and Analysis

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Handheld Raman spectroscopy is an emerging technique for rapid on-site detection of drugs of abuse. Most devices are developed for on-scene operation with a user interface that only shows whether cocaine has been detected. Extensive validation studies are unavailable, and so are typically the insight in raw spectral data and the identification criteria. This work evaluates the performance of a commercial handheld Raman spectrometer for cocaine detection based on (i) its performance on 0-100 wt% binary cocaine mixtures, (ii) retrospective comparison of 3,168 case samples from 2015 to 2020 analyzed by both gas chromatography-mass spectrometry (GC-MS) and Raman, (iii) assessment of spectral selectivity, and (iv) comparison of the instrument's on-screen results with combined partial least square regression (PLS-R) and discriminant analysis (PLS-DA) models. The limit of detection was dependent on sample composition and varied between 10 wt% and 40 wt% cocaine. Because the average cocaine content in street samples is well above this limit, a 97.5% true positive rate was observed in case samples. No cocaine false positives were reported, although 12.5% of the negative samples were initially reported as inconclusive by the built-in software. The spectral assessment showed high selectivity for Raman peaks at 1,712 (cocaine base) and 1,716 cm −1 (cocaine HCl). Combined PLS-R and PLS-DA models using these features confirmed and further improved instrument performance. This study scientifically assessed the performance of a commercial Raman spectrometer, providing useful insight on its applicability for both presumptive detection and legally valid evidence of cocaine presence for law enforcement.

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“…For an extensive review on chemometric applications in forensics, refer to Silva et al [ 12 ] and Sena et al [ 18 ] Recently, three studies reported the use of Raman spectroscopy and Principal Component Analysis (PCA) to evaluate differences and similarities among NPS samples and improve chemical characterization. [ 15,19,20 ] In another study, [ 21 ] Partial Least Squares Discriminant Analysis (PLS‐DA) was employed to classify NPS infrared spectral data. Although these studies showed the great potential of the spectroscopic techniques to analyze a diversity of NPS samples, the chemometric models presented were not robust for field applications, and their performance was negatively influenced by the diversity of chemical components usually found in street NPS samples.…”

Section: Introductionmentioning

confidence: 99%

Preliminary study on the identification of synthetic cathinones in street seized samples by Raman spectroscopy and chemometrics

Braz

Silva

Peixoto

et al. 2021

J Raman Spectroscopy

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Synthetic cathinones are new psychoactive substances that are a menace to public health worldwide and a real forensic challenge. Given the recent changes in the Brazilian legislation that bans the generic structure of these substances, the forensic workflow of drug analysis has the opportunity to speed up the arrests by in loco screening analysis. This preliminary study investigated the use of portable Raman spectrometer and chemometrics for fast, direct, and non‐destructive presumptive identification of three synthetic cathinones in seized packages and confirmatory analysis using FTIR. The 40 samples were analyzed directly and included three 3,4‐methylenodioxy substituted cathinones and other legal and illegal substances that were identified by two police forces in Brazil. Due to lack of reference Raman spectra, a purification step of the cathinone samples was performed. PCA showed that the spectral region 1,560–1750 cm−1 was the most important region for differentiating these types of cathinones from the other substances. MCR‐ALS was used to resolve the spectral mixture of signals from adulterants and identify the presence of cathinones in the seizures. The purified spectra were used as initial estimates. The concentration profiles for each component indicated significant contributions of two characteristic bands around 1,606 and 1,680 cm−1. Additionally, analysis of the optimized spectral profiles showed Raman shifts and differences in the relative intensity of those bands which allowed discrimination among the samples. Band attribution of infrared spectra confirmed the results obtained with screening method. The method proposed has potential for objective and contactless identification of seized synthetic cathinones.

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Detection of newly emerging psychoactive substances using Raman spectroscopy and chemometrics

Abstract: A novel approach for the identification of New Psychoactive Substances (NPS) by means of Raman spectroscopy coupled with Principal Components Analysis (PCA) employing the largest dataset of NPS reference materials to date is reported here.

Cited by 24 publications

References 36 publications

Assessing the 2004–2018 Fentanyl Misusing Issues Reported to an International Range of Adverse Reporting Systems

Assessing the 2004–2018 Fentanyl Misusing Issues Reported to an International Range of Adverse Reporting Systems

Performance evaluation of handheld Raman spectroscopy for cocaine detection in forensic case samples

Preliminary study on the identification of synthetic cathinones in street seized samples by Raman spectroscopy and chemometrics

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