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Tsujikawa K, Yamamuro T, Kuwayama K, Kanamori T, Iwata YT, Miyamoto K, Kasuya F, Inoue H. 
“Application of a portable near infrared spectrometer for presumptive identification of psychoactive drugs”. 
Forensic Sci Int. 2014 Jun 24;242C:162-171.
A portable near infrared spectrometer was applied to the presumptive identification of psychotropic drugs based on library searching. Data-treatment methods (mathematical pretreatment and library search algorithm) were examined on the basis of differentiation ability. The optimized mathematical pretreatment was a standard normal variate followed by the 2nd derivative. The correlation coefficient showed the best differentiation ability in the library search algorithms. Optimized data-treatment was effective for minimizing the effect of particle size on identification. The optimized data-treatment methods were validated by the spectra of psychotropic substances (n=120). Identification criteria for the psychotropic drugs were decided on the basis of the results of the validation. As a consequence, 8 out of 11 forensic samples containing psychoactive substances were able to be positively identified. Thus, the portable near infrared spectrometer with optimized data-treatment processing is a useful tool for rapid screening and presumptive identification of seized materials.
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Jul 25, 2014 21:49
Able to Differentiate Isomers! #

"For example, three positional isomers of fluoromethcathinone (Figure 5), which have the same monoisotopic mass and show very similar EI mass spectra [1], gave distinguishable NIR spectra for the three isomers. The highest similarity between the different isomers was 85.8, which was sufficiently low in comparison with the similarities within the same isomer (≥ 99.6)."
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