{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,18]],"date-time":"2026-10-18T03:23:34Z","timestamp":1792293814043,"version":"4.4.0"},"reference-count":29,"publisher":"Oxford University Press (OUP)","issue":"8","license":[{"start":{"date-parts":[[2020,10,1]],"date-time":"2020-10-01T00:00:00Z","timestamp":1601510400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,12,10]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Spectroscopic techniques combined with chemometrics are a promising tool for analysis of seized drug powders. In this study, the performance of three spectroscopic techniques [Mid-InfraRed (MIR), Raman and Near-InfraRed (NIR)] was compared. In total, 364 seized powders were analyzed and consisted of 276 cocaine powders (with concentrations ranging from 4 to 99 w%) and 88 powders without cocaine. A classification model (using Support Vector Machines [SVM] discriminant analysis) and a quantification model (using SVM regression) were constructed with each spectral dataset in order to discriminate cocaine powders from other powders and quantify cocaine in powders classified as cocaine positive. The performances of the models were compared with gas chromatography coupled with mass spectrometry (GC\u2013MS) and gas chromatography with flame-ionization detection (GC\u2013FID). Different evaluation criteria were used: number of false negatives (FNs), number of false positives (FPs), accuracy, root mean square error of cross-validation (RMSECV) and determination coefficients (R2). Ten colored powders were excluded from the classification data set due to fluorescence background observed in Raman spectra. For the classification, the best accuracy (99.7%) was obtained with MIR spectra. With Raman and NIR spectra, the accuracy was 99.5% and 98.9%, respectively. For the quantification, the best results were obtained with NIR spectra. The cocaine content was determined with a RMSECV of 3.79% and a R2 of 0.97. The performance of MIR and Raman to predict cocaine concentrations was lower than NIR, with RMSECV of 6.76% and 6.79%, respectively and both with a R2 of 0.90. The three spectroscopic techniques can be applied for both classification and quantification of cocaine, but some differences in performance were detected. The best classification was obtained with MIR spectra. For quantification, however, the RMSECV of MIR and Raman was twice as high in comparison with NIR. Spectroscopic techniques combined with chemometrics can reduce the workload for confirmation analysis (e.g., chromatography based) and therefore save time and resources.<\/jats:p>","DOI":"10.1093\/jat\/bkaa101","type":"journal-article","created":{"date-parts":[[2020,8,4]],"date-time":"2020-08-04T19:14:05Z","timestamp":1596568445000},"page":"851-860","source":"Crossref","is-referenced-by-count":22,"title":["Comparison of Spectroscopic Techniques Combined with Chemometrics for Cocaine Powder Analysis"],"prefix":"10.1093","volume":"44","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7415-0998","authenticated-orcid":false,"given":"Joy","family":"Eliaerts","sequence":"first","affiliation":[{"name":"National Institute of Criminalistics and Criminology (NICC), Department drugs and toxicology, Brussels, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Natalie","family":"Meert","sequence":"additional","affiliation":[{"name":"National Institute of Criminalistics and Criminology (NICC), Department drugs and toxicology, Brussels, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pierre","family":"Dardenne","sequence":"additional","affiliation":[{"name":"Walloon Agricultural Research Centre, Department of Product Valorization, Gembloux, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vincent","family":"Baeten","sequence":"additional","affiliation":[{"name":"Walloon Agricultural Research Centre, Department of Product Valorization, Gembloux, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Juan-Antonio Fernandez","family":"Pierna","sequence":"additional","affiliation":[{"name":"Walloon Agricultural Research Centre, Department of Product Valorization, Gembloux, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Filip","family":"Van Durme","sequence":"additional","affiliation":[{"name":"National Institute of Criminalistics and Criminology (NICC), Department drugs and toxicology, Brussels, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Karolien","family":"De Wael","sequence":"additional","affiliation":[{"name":"University of Antwerp, Department of Bioengineering, Antwerp, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nele","family":"Samyn","sequence":"additional","affiliation":[{"name":"National Institute of Criminalistics and Criminology (NICC), Department drugs and toxicology, Brussels, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2020,12,4]]},"reference":[{"key":"2020121209235442600_R1","doi-asserted-by":"publisher","first-page":"306","DOI":"10.1021\/ac504068a","article-title":"Vibrational spectroscopy: recent developments to revolutionize forensic science","volume":"87","author":"Muro","year":"2015","journal-title":"Analytical Chemistry"},{"key":"2020121209235442600_R2","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1002\/9781119962328.ch6a","volume-title":"InfraRed and Raman Spectroscopy in Forensic Science","author":"Hargreaves","year":"2012","edition":"1st edition"},{"key":"2020121209235442600_R3","doi-asserted-by":"publisher","first-page":"187","DOI":"10.1016\/S0379-0738(03)00125-7","article-title":"Analysis of ecstasy tablets: comparison of reflectance and transmittance Near InfraRed spectroscopy","volume":"134","author":"Schneider","year":"2003","journal-title":"Forensic Science International"},{"key":"2020121209235442600_R4","doi-asserted-by":"publisher","first-page":"916","DOI":"10.1177\/0003702816638305","article-title":"Automated fast screening method for cocaine identification in seized drug samples using a portable Fourier Transform InfraRed (FT-IR) instrument","volume":"70","author":"Mainali","year":"2016","journal-title":"Applied Spectroscopy"},{"key":"2020121209235442600_R5","doi-asserted-by":"publisher","first-page":"532","DOI":"10.1002\/dta.217","article-title":"Detection of drugs of abuse by Raman spectroscopy","volume":"3","author":"West","year":"2011","journal-title":"Drug Testing and Analysis"},{"key":"2020121209235442600_R6","doi-asserted-by":"publisher","first-page":"28","DOI":"10.1002\/jrs.4864","article-title":"Raman spectroscopy in forensic analysis: identification of cocaine and other illegal drugs of abuse","volume":"47","author":"de Oliveira Penido","year":"2016","journal-title":"Journal of Raman Spectroscopy"},{"key":"2020121209235442600_R7","doi-asserted-by":"publisher","first-page":"873","DOI":"10.1002\/jrs.1926","article-title":"Analysis of seized drugs using portable Raman spectroscopy in an airport environment-a proof of principle study","volume":"39","author":"Hargreaves","year":"2008","journal-title":"Journal of Raman Spectroscopy"},{"key":"2020121209235442600_R8","doi-asserted-by":"publisher","first-page":"1974","DOI":"10.1002\/jrs.2352","article-title":"Comparison of Near InfraRed laser excitation wavelengths and its influence on the interrogation of seized drugs of abuse by Raman spectroscopy","volume":"40","author":"Hargreaves","year":"2009","journal-title":"Journal of Raman Spectroscopy"},{"key":"2020121209235442600_R9","doi-asserted-by":"publisher","first-page":"1811","DOI":"10.1039\/b005662f","article-title":"Composition profiling of seized ecstasy tablets by Raman spectroscopy","volume":"125","author":"Bell","year":"2000","journal-title":"The Analyst"},{"key":"2020121209235442600_R10","doi-asserted-by":"publisher","first-page":"541","DOI":"10.1039\/a908091k","article-title":"Rapid analysis of ecstasy and related phenethylamines in seized tablets by Raman spectroscopy","volume":"125","author":"Bell","year":"2000","journal-title":"The Analyst"},{"key":"2020121209235442600_R11","doi-asserted-by":"publisher","first-page":"902","DOI":"10.1039\/c5an02326b","article-title":"InfraRed and Raman screening of seized novel psychoactive substances: a large scale study of &gt;200 samples","volume":"141","author":"Jones","year":"2016","journal-title":"The Analyst"},{"key":"2020121209235442600_R12","first-page":"229","article-title":"Comparison of rapid detecting optical techniques for the identification of new psychoactive substances in \u2018Legal high\u2019 preparations","volume":"39","author":"Harkai","year":"2015","journal-title":"Toxichem Krimtech"},{"key":"2020121209235442600_R13","doi-asserted-by":"publisher","first-page":"142","DOI":"10.1016\/j.talanta.2018.11.027","article-title":"Combining attenuated total reflectance-infrared spectroscopy and chemometrics for the identification and the dosage estimation of MDMA tablets","volume":"195","author":"Deconinck","year":"2019","journal-title":"Talanta"},{"key":"2020121209235442600_R14","doi-asserted-by":"publisher","first-page":"1480","DOI":"10.1002\/dta.2149","article-title":"Rapid classification and quantification of cocaine in seized powders with ATR-FTIR and chemometrics","volume":"9","author":"Eliaerts","year":"2017","journal-title":"Drug Testing and Analysis"},{"key":"2020121209235442600_R15","doi-asserted-by":"publisher","first-page":"1039","DOI":"10.1002\/dta.2364","article-title":"Practical tool for sampling and fast analysis of large cocaine seizures","volume":"10","author":"Eliaerts","year":"2018","journal-title":"Drug Testing and Analysis"},{"key":"2020121209235442600_R16","doi-asserted-by":"publisher","first-page":"162","DOI":"10.1016\/j.forsciint.2018.07.008","article-title":"Rapid qualitative and quantitative analysis of methamphetamine, ketamine, heroin, and cocaine by near-infrared spectroscopy","volume":"290","author":"Liu","year":"2018","journal-title":"Forensic Science International"},{"key":"2020121209235442600_R17","doi-asserted-by":"publisher","first-page":"553","DOI":"10.1016\/j.talanta.2019.03.091","article-title":"Evaluation of a low-cost portable near-infrared spectrophotometer for in situ cocaine profiling","volume":"200","author":"Hespanhol","year":"2019","journal-title":"Talanta"},{"key":"2020121209235442600_R18","doi-asserted-by":"publisher","first-page":"7257","DOI":"10.1021\/ac800781c","article-title":"Nondestructive direct determination of heroin in seized illicit street drugs by diffuse reflectance near-infrared spectroscopy","volume":"80","author":"Moros","year":"2008","journal-title":"Analytical Chemistry"},{"key":"2020121209235442600_R19","doi-asserted-by":"publisher","first-page":"407","DOI":"10.1016\/j.talanta.2016.02.044","article-title":"Early detection of emerging street drugs by near InfraRed spectroscopy and chemometrics","volume":"153","author":"Risoluti","year":"2016","journal-title":"Talanta"},{"key":"2020121209235442600_R20","doi-asserted-by":"publisher","first-page":"593","DOI":"10.1039\/C7AY02998E","article-title":"Portable Near InfraRed spectroscopy applied to abuse drugs and medicine analyses","volume":"10","author":"Correia","year":"2018","journal-title":"Analytical Methods"},{"key":"2020121209235442600_R21","doi-asserted-by":"publisher","first-page":"441","DOI":"10.1080\/10739149.2012.686356","article-title":"Quantification of binary mixtures of cocaine and adulterants using dispersive Raman and FT-IR spectroscopy and principal component regression","volume":"40","author":"de Oliveira Penido","year":"2012","journal-title":"Instrumentation Science & Technology"},{"key":"2020121209235442600_R22","doi-asserted-by":"publisher","first-page":"1732","DOI":"10.1002\/jrs.5231","article-title":"Quantification of cocaine in ternary mixtures using partial least squares regression applied to Raman and Fourier Transform InfraRed spectroscopy","volume":"48","author":"de Oliveira Penido","year":"2017","journal-title":"Journal of Raman Spectroscopy"},{"key":"2020121209235442600_R23","doi-asserted-by":"publisher","first-page":"772","DOI":"10.1366\/0003702894202201","article-title":"Standard normal variate transformation and de-trending of near-infrared diffuse reflectance spectra","volume":"43","author":"Barnes","year":"1989","journal-title":"Applied Spectroscopy"},{"key":"2020121209235442600_R24","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9780511801389","volume-title":"An Introduction to Support Vector Machines and Other Kernel Based Learning Methods","author":"Cristianini","year":"2000"},{"key":"2020121209235442600_R25","volume-title":"ASTM E1655-17: Standard Practices for InfraRed Multivariate Quantitative Analysis","author":"ASTM International.","year":"2017"},{"key":"2020121209235442600_R26","volume-title":"Comparing accuracy of two classification rules (Chi-squared test), internal document","author":"Fearn"},{"key":"2020121209235442600_R27","first-page":"5","article-title":"Comparing standard deviations","volume":"7","author":"Fearn","year":"1996","journal-title":"NIRnews"},{"key":"2020121209235442600_R28","volume-title":"Recommendations, Drug enforcement administration of the United States Department of Justice, Version 8.0","author":"Scientific Working Group for the Analysis of Seized Drugs (SWGDRUG)","year":"2019"},{"key":"2020121209235442600_R29","doi-asserted-by":"publisher","DOI":"10.1016\/j.talanta.2019.120481","article-title":"Evaluation of a calibration transfer between a bench top and portable Mid-InfraRed spectrometer for cocaine classification and quantification","volume":"209","author":"Eliaerts","year":"2020","journal-title":"Talanta"}],"container-title":["Journal of Analytical Toxicology"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/academic.oup.com\/jat\/article-pdf\/44\/8\/851\/34880893\/bkaa101.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"http:\/\/academic.oup.com\/jat\/article-pdf\/44\/8\/851\/34880893\/bkaa101.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2020,12,12]],"date-time":"2020-12-12T14:24:24Z","timestamp":1607783064000},"score":1,"resource":{"primary":{"URL":"https:\/\/academic.oup.com\/jat\/article\/44\/8\/851\/6029908"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,10]]},"references-count":29,"journal-issue":{"issue":"8","published-online":{"date-parts":[[2020,12,4]]},"published-print":{"date-parts":[[2020,12,10]]}},"URL":"https:\/\/doi.org\/10.1093\/jat\/bkaa101","relation":{},"ISSN":["0146-4760","1945-2403"],"issn-type":[{"value":"0146-4760","type":"print"},{"value":"1945-2403","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2020,10]]},"published":{"date-parts":[[2020,10]]}}}