AUTHOR=Huang Ting-Yu , Yu Jorn Chi Chung 

TITLE=Intelligent framework for cannabis classification using visualization of gas chromatography/mass spectrometry data and transfer learning

JOURNAL=Frontiers in Analytical Science

VOLUME=3

YEAR=2023

URL=https://www.frontiersin.org/journals/analytical-science/articles/10.3389/frans.2023.1125049

DOI=10.3389/frans.2023.1125049

ISSN=2673-9283

ABSTRACT=<p><bold>Introduction:</bold> Gas chromatography combined with mass spectrometry (GC/MS) is popular analytical instrumentation for chemical separation and identification. A novel framework for chemical forensics based on the visualization of GC/MS data and transfer learning is proposed.</p><p><bold>Methods:</bold> To evaluate the framework, 228 GC/MS data collected from two standard cannabis varieties, i.e., hemp and marijuana, were utilized. By processing the raw GC/MS data, analytical features, including retention times, mass-to-charge ratios, intensities, and summed ion mass spectra, were successfully transformed into two types of image representations. The GC/MS data transformed images were fed into a pre-trained convolutional neural network (CNN) to develop intelligent classifiers for the sample classification tasks. The effectiveness of several hyper-parameters for improving classification performance was investigated during transfer learning.</p><p><bold>Results:</bold> The proposed analytical workflow could classify hemp and marijuana with 97% accuracy. Furthermore, the transfer-learning-based classifiers were established without requiring big data sets and peak alignment.</p><p><bold>Discussion:</bold> The potential application of the new artificial intelligence (AI)-powered framework for chemical forensics using GC/MS data has been demonstrated. This framework provides unique opportunities for classifying various types of physical evidence using chromatography and mass spectrometry signals.</p>