Qualitative and quantitative analysis of counterfeit fluconazole capsules: A non-invasive approach using NIR spectroscopy and chemometrics

Rodionova, Oxana Ye.; Титова, А. В.; Demkin, N.A.; Balyklova, K.S.; Pomerantsev, Alexey L.

doi:10.1016/j.talanta.2018.11.088

Cited by 40 publications

(18 citation statements)

References 22 publications

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“…Earlier studies report on the limited effect of plastic packaging on the NIR signal. 41,42 Future studies on the effect of packaging materials might therefore be beneficial as this will even further reduce the risk of the investigating officer being exposed to harmful substances. Also, in this study only white-or off-white-colored powders were included in the model as this is the most common appearance of cocaine sam- can safeguard the quality of the on-scene analysis "from a distance" and in "real time" as the model returns an analysis outcome to the smartphone almost instantly.…”

Section: External Validation and Unknown Samplesmentioning

confidence: 99%

Rapid and robust on‐scene detection of cocaine in street samples using a handheld near‐infrared spectrometer and machine learning algorithms

Kranenburg

Verduin

Weesepoel

et al. 2020

Drug Testing and Analysis

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On-scene drug detection is an increasingly significant challenge due to the fastchanging drug market as well as the risk of exposure to potent drug substances. Conventional colorimetric cocaine tests involve handling of the unknown material and are prone to false-positive reactions on common pharmaceuticals used as cutting agents. This study demonstrates the novel application of 740-1070 nm small-wavelength-range near-infrared (NIR) spectroscopy to confidently detect cocaine in case samples. Multistage machine learning algorithms are used to exploit the limited spectral features and predict not only the presence of cocaine but also the concentration and sample composition. A model based on more than 10,000 spectra from case samples yielded 97% true-positive and 98% true-negative results. The practical applicability is shown in more than 100 case samples not included in the model design. One of the most exciting aspects of this on-scene approach is that the model can almost instantly adapt to changes in the illicit-drug market by updating metadata with results from subsequent confirmatory laboratory analyses. These results demonstrate that advanced machine learning strategies applied on limited-range NIR spectra from economic handheld sensors can be a valuable procedure for rapid on-site detection of illicit substances by investigating officers. In addition to forensics, this interesting approach could be beneficial for screening and classification applications in the pharmaceutical, food-safety, and environmental domains.

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Section: External Validation and Unknown Samplesmentioning

confidence: 99%

Rapid and robust on‐scene detection of cocaine in street samples using a handheld near‐infrared spectrometer and machine learning algorithms

Kranenburg

Verduin

Weesepoel

et al. 2020

Drug Testing and Analysis

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show abstract

“…In turn, for PAR (750 mg/ 835.9 mg), the unique case in which the direct identification was feasible, this ratio was almost of 90%. Therefore, the direct identification of a particular drug in dosage forms, in which the interference of excipients is relevant, is possible only with Raman coupled to chemometric tools [14,15,18,19].…”

Section: Resultsmentioning

confidence: 99%

“…Among the instrumental methodologies mostly employed for identification purposes, we have the IV, Raman and NIR spectroscopies [12][13][14][15]. The benefits of nondestructive and non-invasive sample analysis provided by Raman spectroscopy, are that reinforces its practical and direct application in pharmaceutical dosage forms without time consuming preparation steps [13,14]. Meanwhile, though vibrational spectroscopic techniques offer significant singularity for each molecule, the direct use in dosage forms requires chemometrics approaches [13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Raman Spectroscopy vs Voltammetry: A Voltammetric Approach to Elucidate Different Chemicals in a Range of Pharmaceutical Tablets

Alecrim

Macêdo

Rodrigues

et al. 2019

J. Electrochem. Soc.

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Over the years, Electroanalysis has been widely applied to elucidate redox behavior of novel molecules. The selectivity and low cost are spotlight features in pharmacopeial methods of identification, that can be reached by voltammetric approaches. In this work, differential pulse voltammetric (DPV) profile and the slope of the linear regression obtained from calibration graphs along with the scan study are proposed as new perspective of identification assays. With the proposed methodology we were able to identify the similarities among DPV profile and the slopes obtained for each tablet. In addition, this new technology was successfully employed to identify the following chemicals: Paracetamol (PAR), Promethazine (PMZ), Diclofenac (DIC), Piroxicam (PRX), Indomethacin (IND) and Cyclobenzaprine (CBP) in pharmaceutical assays using Pencil Graphite Electrodes. Furthermore, our new methodology was effectively compared to Raman Spectroscopy for the analysis of the range of chemicals in the pharmaceutical assays.

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“…This definition evidences clearly the utilization of chemometrics in all stages of the chemical measurement process, from definition of optimal experimental conditions, data collection, and processing of data. Chemometrics has its roots in analytical chemistry [6], but it is totally interdisciplinary and has been applied in many different areas [7], such as food sciences [8,9,10,11,12], assessment of adulteration, geographical origin [13,14,15], metabolomics [16,17,18], engineering [19,20], forensics [21,22,23,24,25], pharmaceutical studies [26,27,28,29,30], cultural studies [31,32,33], environmental chemistry [34], etc. Chemometric tools are fundamental to solve real life problems [35].…”

Section: Chemometricsmentioning

confidence: 99%

Chemometrics Approaches in Forced Degradation Studies of Pharmaceutical Drugs

Alvarenga

Carneiro

2019

Molecules

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Chemometrics is the chemistry field responsible for planning and extracting the maximum of information of experiments from chemical data using mathematical tools (linear algebra, statistics, and so on). Active pharmaceutical ingredients (APIs) can form impurities when exposed to excipients or environmental variables such as light, high temperatures, acidic or basic conditions, humidity, and oxidative environment. By considering that these impurities can affect the safety and efficacy of the drug product, it is necessary to know how these impurities are yielded and to establish the pathway of their formation. In this context, forced degradation studies of pharmaceutical drugs have been used for the characterization of physicochemical stability of APIs. These studies are also essential in the validation of analytical methodologies, in order to prove the selectivity of methods for the API and its impurities and to create strategies to avoid the formation of degradation products. This review aims to demonstrate how forced degradation studies have been actually performed and the applications of chemometric tools in related studies. Some papers are going to be discussed to exemplify the chemometric applications in forced degradation studies.

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Qualitative and quantitative analysis of counterfeit fluconazole capsules: A non-invasive approach using NIR spectroscopy and chemometrics

Cited by 40 publications

References 22 publications

Rapid and robust on‐scene detection of cocaine in street samples using a handheld near‐infrared spectrometer and machine learning algorithms

Rapid and robust on‐scene detection of cocaine in street samples using a handheld near‐infrared spectrometer and machine learning algorithms

Raman Spectroscopy vs Voltammetry: A Voltammetric Approach to Elucidate Different Chemicals in a Range of Pharmaceutical Tablets

Chemometrics Approaches in Forced Degradation Studies of Pharmaceutical Drugs

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