Automated qualitative and quantitative analysis of complex forensic drug samples using ¹H NMR

Mehr, S. H. M. , Tang, A. W. and Laing, R. R. (2023) Automated qualitative and quantitative analysis of complex forensic drug samples using ¹H NMR. Magnetic Resonance in Chemistry, 61(2), pp. 95-105. (doi: 10.1002/mrc.5265) (PMID:35246867)

Abstract

Progress in high-resolution nuclear magnetic resonance (NMR) instrumentation has enabled fast and accurate acquisition of quantitative ¹H NMR (qNMR) data, but analyzing complex forensic drug samples in the presence of significant peak overlap remains challenging. This limitation has hampered the adoption of ¹H NMR in areas such as traditional medicine and law enforcement. We present the NMRquant algorithm, which can detect and quantitate compounds of interest within forensic mixed drug samples even when there is overlap between chemical shift regions. Our algorithm is robust against variations in chemical shift resulting from temperature, concentration, and inter-analyte interactions. We have integrated these desirable features into an automated workflow, enabling routine unattended proton qNMR analysis of forensic drug samples.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Mehr, Dr Hessam
• Authors: Mehr, S. H. M., Tang, A. W., and Laing, R. R.
• College/School: College of Science and Engineering > School of Chemistry
• Journal Name: Magnetic Resonance in Chemistry
• Publisher: Wiley
• ISSN: 0749-1581
• ISSN (Online): 1097-458X
• Published Online: 05 March 2022
• Copyright Holders: Copyright © 2022 John Wiley and Sons, Ltd.
• First Published: First published in Magnetic Resonance in Chemistry 61(2): 95-105
• Publisher Policy: Reproduced in accordance with the publisher copyright policy