NMRexp: A database of 3.37 million experimental NMR spectra
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NMRexp is an open, curated collection of 3.37 million experimental NMR records for six nuclei (1H, 13C, 19F, 31P, 29Si, 11B), extracted from nearly 200,000 Supporting Information documents published between 2010 and 2024. Manual evaluation confirmed > 99 % accuracy in metadata extraction (chemical shifts, multiplicities, J-couplings, solvents) and 98 % correctness in molecular-skeleton assignment; internal consistency tests yielded mean absolute errors of 0.026 ppm for 1H and 0.206 ppm for 13C chemical shifts.
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Zenodo创建时间：
2025-08-12
