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Datasets utilized to train NMIRacle
This dataset repository contains derived data used for the development and evaluation of the NMIRacle framework.
The data is not original. It is constructed from the following publicly available Zenodo datasets:
Multimodal spectroscopic dataset (License: CDLA–Sharing 1.0)
https://zenodo.org/records/14770232NMR2Struct training data (License: CC-BY-4.0)
https://zenodo.org/records/13892026NIST WebBook Metadata (no spectra included)
The WebBook is copyrighted, so we cannot redistribute the spectra: https://webbook.nist.gov/chemistry/ Instead we provide the list of records we used — NIST ID, split assignment, and chemical identifiers — plus the script that downloads them. Run it and you get the same dataset.
Please refer to the original Zenodo repositories for the authoritative source of the data, the full licensing terms, and the recommended citation for each dataset.
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