Comparisons with numerical data analysis. To evaluate the advantages of our image-based approach, we compared its performance to that of traditional numerical data analysis. We reconstructed numerical spectral data from the images, ensuring that the x-axis resolution (approximately five wavenumbers) was consistent between the two datasets (see SI for details). Hierarchical clustering was then performed on both the image and numerical data (Figure ). To quantitatively compare the clustering results, we used theARI against a "ground truth" established by clustering based on molecular fingerprints (MACCS keys, RDKit, and Morgan fingerprints with radius 2 and nBits = 2048). These fingerprints encode structural information and provide a chemically meaningful basis for comparison (Figures ).