2026-10-06T11:00:03Z https://api.figshare.com/v2/oai

oai:figshare.com:article/32936729 2026-09-23T14:16:23Z category_25072 category_25084 category_30127 portal_918 item_type_3 month_year_09_2026

Proton NMR Revisited: Negative Time Reconstruction Transforms Pure Shift and 2D J Spectroscopy Gareth Morris (11776040) Ralph Adams (12377773) Mathias Nilsson (12053525) Ellie Davies (19670629) Soumya Roy (23147933) Analytical spectrometry Instrumental methods (excl. immunological and bioassay methods) Nonlinear optics and spectroscopy nmr J-spectroscopy pure shift NMR Proton nuclear magnetic resonance spectra are perennially overcrowded, because the signals of chemically different protons span a narrow range of frequencies, and interactions between them yield multiple signals per proton. It has been known for 50 years that separating these two effects, chemical shift and scalar coupling, into different spectral dimensions could greatly improve spectral resolution. Experimental implementations to date have failed, because they cannot measure the spin behavior for negative times. We show in the accompanying paper, for a wide range of analytes, that the missing information can be reconstructed from the experimental evidence. This yields both cleanly resolved two-dimensional spectra, and a highly effective way to obtain simple “pure shift” one-dimensional proton spectra without homonuclear multiplet structure.This data deposit includes a wide range of experimental and processed data, and all the code used for the processing. A detailed description is given in the file README.rtf. 2026-09-23T14:16:23Z Dataset Dataset 10.48420/32936729.v1 https://figshare.com/articles/dataset/_b_Proton_NMR_Revisited_Negative_Time_Reconstruction_Transforms_Pure_Shift_and_2D_b_b_b_b_i_J_i_b_b_b_b_Spectroscopy_b_/32936729 CC BY 4.0