¹H,¹³C HSQC NMR Spectra (Supplemental Data to "Network Flow Methods for NMR-Based Compound Identification")
DOI10.5281/zenodo.14888536Zenodo14888536MaRDI QIDQ6698180FDOQ6698180
Dataset published at Zenodo repository.
Leonhard Lücken, Bernd Blasius, Thorsten Dittmar, Nico Mitschke, Sahithya Phani Babu Vemulapalli
Publication date: 19 February 2025
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.
This page was built for dataset: ¹H,¹³C HSQC NMR Spectra (Supplemental Data to "Network Flow Methods for NMR-Based Compound Identification")
