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Classification of a Target Analyte in Solid Mixtures using Principal Component Analysis, Support Vector Machines and Raman Spectroscopy

ARAN - Access to Research at NUI Galway

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dc.contributor.author Madden, Michael G. en
dc.contributor.author Leger, Marc N. en
dc.contributor.author Ryder, Alan G. en
dc.contributor.author Howley, Tom en
dc.contributor.author O Connell, Marie-Louise en
dc.date.accessioned 2009-05-15T10:24:13Z en
dc.date.available 2009-05-15T10:24:13Z en
dc.date.issued 2005 en
dc.identifier.citation Classification of a Target Analyte in Solid Mixtures using Principal Component Analysis, Support Vector Machines and Raman Spectroscopy , Marie-Louise O'Connell, Tom Howley, Alan G. Ryder, Marc N. Leger & Michael G. Madden, Proceedings of SPIE, the International Society for Optical Engineering, Vol. 5826, pp 340-350, 2005. en
dc.identifier.uri http://hdl.handle.net/10379/192 en
dc.description.abstract The quantitative analysis of illicit materials using Raman spectroscopy is of widespread interest for law enforcement and healthcare applications. One of the difficulties faced when analysing illicit mixtures is the fact that the narcotic can be mixed with many different cutting agents. This obviously complicates the development of quantitative analytical methods. In this work we demonstrate some preliminary efforts to try and account for the wide variety of potential cutting agents, by discrimination between the target substance and a wide range of excipients. Near-infrared Raman spectroscopy (785 nm excitation) was employed to analyse 217 samples, a number of them consisting of a target analyte (acetaminophen) mixed with excipients of different concentrations by weight. The excipients used were sugars (maltose, glucose, lactose, sorbitol), inorganic materials (talcum powder, sodium bicarbonate, magnesium sulphate), and food products (caffeine, flou). The spectral data collected was subjected to a number of pre-treatment statistical methods including first derivative and normalisation transformations, to make the data more suitable for analysis. Various methods were then used to discriminate the target analytes, these included Principal Component Analysis (PCA), Principal Component Regression (PCR) and Support Vector Machines. en
dc.format application/pdf en
dc.language.iso en en
dc.subject Raman spectroscopy en
dc.subject Forensic sciences en
dc.subject Classification en
dc.subject Chemometrics en
dc.subject Support vector machines en
dc.subject.lcsh Raman spectroscopy en
dc.subject.lcsh Forensic sciences en
dc.subject.lcsh Chemometrics en
dc.subject.lcsh Support vector machines en
dc.title Classification of a Target Analyte in Solid Mixtures using Principal Component Analysis, Support Vector Machines and Raman Spectroscopy en
dc.type Conference Paper en

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