¹H,¹³C HSQC NMR Spectra (Supplemental Data to "Network Flow Methods for NMR-Based Compound Identification") (Q6698180)

The dataset contains pre-processed H and H,C HSQC NMR spectra of mixtures containing up to 34 individual compounds, including: 9-anthracenecarboxylic acid, anthranilic acid, 1,2,3-benzenetricarboxylic acid, 1,2,4-benzenetricarboxylic acid, benzoic acid, biotin, citric acid, L-cysteine, D-glucose, L-glutamic acid, L-glutamine, 4-hydroxybenzoic acid, 4-hydroxycinnamic acid, L-isoleucine, L-leucine, malonic acid, D-mannose, L-methionine, nicotinic acid, octanoic acid, L-phenylalanine, 4-phenylbutanoic acid, pimelic acid, L-proline, L-rhamnose, raffinose, succinic acid, L-tartaric acid, tetradecanoic acid, trans-cinnamic acid, L-tryptophane, L-tyrosine, vanillic acid, D-xylose. The mixtures with the following compositions and concentrations were prepared in DMSO-d₆ spiked with 3-(trimethylsilyl)propionic-2,2,3,3-d₄ acid sodium salt (TSP-d₄) as internal standard: IaIc: Mixtures, containing all 34 compounds in identical concentrations (Ia: 3.0 mM, Ib: 0.3 mM, Ic: 0.03 mM);IIaIIc: Mixtures, containing four selected compounds (1,2,3-benzenetricarboxylic acid, D-glucose, pimelic acid, L-tyrosine) in identical concentrations (IIa: 30 mM, IIb: 3.0 mM, IIc: 0.3 mM);IIIaIIIc: Mixtures, containing the four selected compounds of mixtures IIaIIc in identical concentrations (IIIa: 15.15 mM, IIIb: 1.65 mM, IIIc: 0.3 mM) along with the remaining 30 compounds at lower concentration (0.15 mM). The files designated as "nmr_MIX_ID_01.txt.gz" contain the corresponding H,C HSQC spectra of these mixtures. "nmr_IIa_1H.csv.gz" contains the 1D H spectrum of mixture IIa for testing the applicablity of the MCF method for 1D spectra reconstruction. (Please note that the H chemical shifts and peak proportionalities for the 1D test case were derived from the corresponding H,C HSQC spectra and that a complete implementation of 1D NMR data analysis would require a database of 1D spectra.) The file "peaklists_compounds.csv" includes the H and C chemical shifts and corresponding integral values for all compounds derived from their individual HSQC spectra. Comprehensive details on mixture preparations, NMR data acquisition, and processing are available in the accompanyingpublication.