Datasets for "Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning"

This upload contains the datasets used for the experiments in: Accurate and efficient structure elucidation from routine one-dimensional NMR spectra using multitask machine learning Frank Hu, Michael S. Chen, Grant M. Rotskoff, Matthew W. Kanan, and Thomas E. Markland Arxiv: https://arxiv.org/abs/2408.08284 ACS Central Science: https://doi.org/10.1021/acscentsci.4c01132 If you are using this dataset, please cite: ACS Cent. Sci. 2024, 10, 11, 2162–2170 For file descriptions and usage, please refer to the supplied README.md file.