Rapid Identification of Novel Psychoactive and Other Controlled Substances Using Low-Field( 1)H NMR Spectroscopy

Lysbeth H. Antonides, Rachel M. Brignall, Andrew Costello, Jamie Ellison, Samuel E. Firth, Nicolas Gilbert, Bethany J. Groom, Samuel J. Hudson, Matthew C. Hulme, Jack Marron, Zoe A. Pullen, Thomas B. R. Robertson, Christopher J. Schofield, David C. Williamson, E. Kate Kemsley, Oliver B. Sutcliffe, Ryan E. Mewis

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Abstract

An automated approach to the collection of H-1 NMR (nuclear magnetic resonance) spectra using a benchtop NAIR spectrometer and the subsequent analysis, processing, and elucidation of components present in seized drug samples are reported. An algorithm is developed to compare spectral data to a reference library of over 300 H-1 NMR spectra, ranking matches by a correlation-based score. A threshold for identification was set at 0.838, below which identification of the component present was deemed unreliable. Using this system, 432 samples were surveyed and validated against contemporaneously acquired GC-MS (gas chromatography-mass spectrometry) data. Following removal of samples which possessed no peaks in the GC-MS trace or in both the NMR spectrum and GC-MS trace, the remaining 416 samples matched in 93% of cases. Thirteen of these samples were binary mixtures. A partial match (one component not identified) was obtained for 6% of samples surveyed whilst only 1% of samples did not match at all.

Original languageEnglish
Pages (from-to)7103-7112
Number of pages10
JournalACS Omega
Volume4
Issue number4
Early online date19 Apr 2019
DOIs
Publication statusPublished - 30 Apr 2019

Keywords

  • RAMAN-SPECTROSCOPY
  • SYNTHETIC CANNABINOIDS
  • LIQUID-CHROMATOGRAPHY
  • HERBAL MIXTURES
  • LEGAL HIGHS
  • GC-MS
  • DRUGS
  • QUANTIFICATION
  • FIELD
  • DIFFERENTIATION

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