The application of hyperspectral imagery coupled with deep learning shows vast promise in plant species discrimination. Reshaping one-dimensional (1D) leaf-level reflectance data (LLRD) into two-dimensional (2D) grayscale images as convolutional neural network (CNN) model input demonstrated marked effectiveness in plant species distinction. However, the impact of the image shape on CNN model performance remained unexplored. This study addressed this by reshaping data into fifteen distinct rectangular formats and creating nine CNN models to examine the effect of image structure. Results demonstrated that irrespective of CNN model structure, elongated narrow images yielded superior species identification results. The ‘l’-shaped images at 225 × 9 pixels outperformed other configurations based on 93.95% accuracy, 94.55% precision, and 0.94 F1 score. Furthermore, ‘l’-shaped hyperspectral images consistently produced high classification precision across species. The results suggest this image shape boosts robust predictive performance, paving the way for enhancing leaf trait estimation and proposing a practical solution for pixel-level categorization within hyperspectral imagery (HSIs).