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

ABSTRACT: An automated approach to the collection of ¹H NMR (nuclear magnetic resonance) spectra using a benchtop NMR 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 ¹H 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 ¹H NMR spectrum and GC-MS

SUBMITTER: Antonides LH 

PROVIDER: S-EPMC6547625 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature