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

The dataset contains pre-processed ¹H and ¹H,¹³C 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:

Ia–Ic: Mixtures, containing all 34 compounds in identical concentrations (Ia: 3.0 mM, Ib: 0.3 mM, Ic: 0.03 mM);IIa–IIc: 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);IIIa–IIIc: Mixtures, containing the four selected compounds of mixtures IIa–IIc 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__01.txt.gz" contain the corresponding ¹H,¹³C HSQC spectra of these mixtures. "nmr_IIa_1H.csv.gz" contains the 1D ¹H spectrum of mixture IIa for testing the applicablity of the MCF method for 1D spectra reconstruction. (Please note that the ¹H chemical shifts and peak proportionalities for the 1D test case were derived from the corresponding ¹H,¹³C 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 ¹H and ¹³C 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 accompanying publication.