structure-epflai/experimental-nmr-ms-pairings

Experimental NMR + MS/MS pairings Purpose: experimental H/C NMR and MS/MS linked by exact molecular structure. Contents: 11,688 quality-passing molecules, 60,992 NMR donor records and 361,797 MS/MS donor records. Record tables include failed parses and donors outside the quality-passing pairs. Measurements: NMR chemical shifts/intervals in ppm; MS/MS m/z and intensity arrays. Measurements can come from different samples and conditions. Views: pairs (default, 11,688)… See the full description on the dataset page: https://huggingface.co/datasets/structure-epflai/experimental-nmr-ms-pairings.

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