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Analysis of ecstasy tablets: comparison of reflectance and transmittance near infrared spectroscopy.
Forensic Sci Int. 2003 Jul 08; 134(2-3):187-95.FS

Abstract

Calibration models for the quantitation of commonly used ecstasy substances have been developed using near infrared spectroscopy (NIR) in diffuse reflectance and in transmission mode by applying seized ecstasy tablets for model building and validation. The samples contained amphetamine, N-methyl-3,4-methylenedioxy-amphetamine (MDMA) and N-ethyl-3,4-methylenedioxy-amphetamine (MDE) in different concentrations. All tablets were analyzed using high performance liquid chromatography (HPLC) with diode array detection as reference method. We evaluated the performance of each NIR measurement method with regard to its ability to predict the content of each tablet with a low root mean square error of prediction (RMSEP). Best calibration models could be generated by using NIR measurement in transmittance mode with wavelength selection and 1/x-transformation of the raw data. The models build in reflectance mode showed higher RMSEPs using as data pretreatment, wavelength selection, 1/x-transformation and a second order Savitzky-Golay derivative with five point smoothing was applied to obtain the best models. To estimate the influence of inhomogeneities in the illegal tablets, a calibration of the destroyed, i.e. triturated samples was build and compared to the corresponding data of the whole tablets. The calibrations using these homogenized tablets showed lower RMSEPs. We can conclude that NIR analysis of ecstasy tablets in transmission mode is more suitable than measurement in diffuse reflectance to obtain quantification models for their active ingredients with regard to low errors of prediction. Inhomogeneities in the samples are equalized when measuring the tablets as powdered samples.

Authors+Show Affiliations

Department of Pharmaceutical Analysis, Pharmaceutical Institute, University of Tübingen, Auf der Morgenstelle 8, 72076 Tübingen, Germany.No affiliation info available

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

12850416

Citation

Schneider, Ralph Carsten, and Karl-Artur Kovar. "Analysis of Ecstasy Tablets: Comparison of Reflectance and Transmittance Near Infrared Spectroscopy." Forensic Science International, vol. 134, no. 2-3, 2003, pp. 187-95.
Schneider RC, Kovar KA. Analysis of ecstasy tablets: comparison of reflectance and transmittance near infrared spectroscopy. Forensic Sci Int. 2003;134(2-3):187-95.
Schneider, R. C., & Kovar, K. A. (2003). Analysis of ecstasy tablets: comparison of reflectance and transmittance near infrared spectroscopy. Forensic Science International, 134(2-3), 187-95.
Schneider RC, Kovar KA. Analysis of Ecstasy Tablets: Comparison of Reflectance and Transmittance Near Infrared Spectroscopy. Forensic Sci Int. 2003 Jul 8;134(2-3):187-95. PubMed PMID: 12850416.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Analysis of ecstasy tablets: comparison of reflectance and transmittance near infrared spectroscopy. AU - Schneider,Ralph Carsten, AU - Kovar,Karl-Artur, PY - 2003/7/10/pubmed PY - 2003/10/10/medline PY - 2003/7/10/entrez SP - 187 EP - 95 JF - Forensic science international JO - Forensic Sci. Int. VL - 134 IS - 2-3 N2 - Calibration models for the quantitation of commonly used ecstasy substances have been developed using near infrared spectroscopy (NIR) in diffuse reflectance and in transmission mode by applying seized ecstasy tablets for model building and validation. The samples contained amphetamine, N-methyl-3,4-methylenedioxy-amphetamine (MDMA) and N-ethyl-3,4-methylenedioxy-amphetamine (MDE) in different concentrations. All tablets were analyzed using high performance liquid chromatography (HPLC) with diode array detection as reference method. We evaluated the performance of each NIR measurement method with regard to its ability to predict the content of each tablet with a low root mean square error of prediction (RMSEP). Best calibration models could be generated by using NIR measurement in transmittance mode with wavelength selection and 1/x-transformation of the raw data. The models build in reflectance mode showed higher RMSEPs using as data pretreatment, wavelength selection, 1/x-transformation and a second order Savitzky-Golay derivative with five point smoothing was applied to obtain the best models. To estimate the influence of inhomogeneities in the illegal tablets, a calibration of the destroyed, i.e. triturated samples was build and compared to the corresponding data of the whole tablets. The calibrations using these homogenized tablets showed lower RMSEPs. We can conclude that NIR analysis of ecstasy tablets in transmission mode is more suitable than measurement in diffuse reflectance to obtain quantification models for their active ingredients with regard to low errors of prediction. Inhomogeneities in the samples are equalized when measuring the tablets as powdered samples. SN - 0379-0738 UR - https://www.unboundmedicine.com/medline/citation/12850416/Analysis_of_ecstasy_tablets:_comparison_of_reflectance_and_transmittance_near_infrared_spectroscopy_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0379073803001257 DB - PRIME DP - Unbound Medicine ER -