Published October 9, 2025
| Version v2
Dataset
Open
NMRexp: A database of 3.37 million experimental NMR spectra
Authors/Creators
Description
NMRexp is an open, curated collection of 3.37 million experimental NMR records in organic chemistry 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.
Files
B_50_checked.csv
Files
(3.3 GB)
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