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Discrimination and quantification of cocaine and adulterants in seized drug samples by infrared spectroscopy and PLSR
Discrimination and quantification of cocaine and adulterants in seized drug samples by infrared spectroscopy and PLSR
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Discrimination and quantification of cocaine and adulterants in seized drug samples by infrared spectroscopy and PLSR
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Discrimination and quantification of cocaine and adulterants in seized drug samples by infrared spectroscopy and PLSR
Discrimination and quantification of cocaine and adulterants in seized drug samples by infrared spectroscopy and PLSR

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Discrimination and quantification of cocaine and adulterants in seized drug samples by infrared spectroscopy and PLSR
Discrimination and quantification of cocaine and adulterants in seized drug samples by infrared spectroscopy and PLSR
Journal Article

Discrimination and quantification of cocaine and adulterants in seized drug samples by infrared spectroscopy and PLSR

2015
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Overview
•Large dataset that presents the characteristics and the scenario of cocaine in Brazil.•Representative dataset without precedents, 1085 real samples from 375 seizures obtained in different Brazilian States.•Wide characterization of real cocaine samples by an ATR–FTIR/PLS method.•Simultaneous determination of the presentation form, oxidation degree and cocaine content.•Simultaneous determination of the adulterants phenacetin, benzocaine, caffeine, lidocaine and aminopyrine. Middle infrared spectroscopy and multivariate analysis have been applied for the development of methods to perform both quantitative and qualitative analysis of real drug samples seized by the Brazilian Police Federal (BPF). Currently, quantification of cocaine and determination of adulterants in seizures is performed using gas chromatography with flame ionization detection. However, this technique requires a relatively complex sample preparation, higher time of analysis, the destruction of sample and a high cost. In this context, this paper presents a simpler method to quantify cocaine and its major adulterants in seized materials. Out of 375 seizures, taken within a time frame of 2009–2013. A total of 1085 samples were analyzed of which 500 were selected for the calibration set and 585 for the validation set. Cocaine concentration in seized samples was determined by using middle infrared spectroscopy and partial least squares regression (PLSR), obtaining an average prediction error of 3.0% (w/w), precision of 2.0 and 11.8% (w/w) of minimum detectable cocaine concentration in a range varying from 24.2 to 99.9% (w/w). Results indicate that the developed method is able to discriminate between cocaine hydrochloride and free base samples, to quantify cocaine content as well as to estimate the concentration of main adulterants phenacetin, benzocaine, caffeine, lidocaine and aminopyrine.