Analysis of GC × GC fingerprints from medicinal materials using a novel contour detection algorithm: A case of...

This study introduces an innovative contour detection algorithm, PeakCET, designed for rapid and efficient analysis of natural product image fingerprints using comprehensive two-dimensional gas chromatogram (GC × GC). This method innovatively combines contour edge tracking with affinity propagation (AP) clustering for peak detection in GC × GC fingerprints, the first in this field. Contour edge tracking significantly reduces false positives caused by "burr" signals, while AP clustering enhances detection accuracy in the face of false negatives. The efficacy of this approach is demonstrated using three medicinal products derived from Curcuma wenyujin. PeakCET not only performs contour detection but also employs inter-group peak matching and peak-volume percentage calculations to assess the compositional similarities and differences among various samples. Furthermore, this algorithm compares the GC × GC fingerprints of Radix/Rhizoma Curcumae Wenyujin with those of products from different botanical origins. The findings reveal that genetic and geographical factors influence the accumulation of secondary metabolites in various plant tissues. Each sample exhibits unique characteristic components alongside common ones, and variations in content may influence their therapeutic effectiveness. This research establishes a foundational data-set for the quality assessment of Curcuma products and paves the way for the application of computer vision techniques in two-dimensional (2D) fingerprint analysis of GC × GC data.