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. 2023 Jan 1;13(1):66. doi: 10.3390/metabo13010066

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© 2023 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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Partial ¹H NMR profiles of a WMSS sample provided by a healthy human participant, stored and prepared for analysis according to our protocols described in [1]. (a,b) 0.80–2.45 and 5.10–8.60 ppm regions of spectra acquired, respectively. Typical spectra are shown. Abbreviations: Assignment labels correspond to those available in Table 1; some tentative assignments are also indicated, as are unassigned signals. Single-pulse noesy-presat ¹H NMR spectra were recorded on a Bruker Avance-600 spectrometer operating at frequency of 600.13 MHz and a probe temperature of 293 K. The highly intense H₂O/HOD resonance (δ = 4.80 ppm) was subdued with radiofrequency pulse presaturation. Pulsing conditions were: sweep width 8389 Hz; 5 µs pulses; 1.0 s pulse repetition rate; 32,768 (then zero-filled to 65,536) datapoints; 128 transients. An exponential line-broadening function of 0.30 Hz was applied to FIDs before Fourier transformation.

Partial ¹H NMR profiles of a WMSS sample provided by a healthy human participant, stored and prepared for analysis according to our protocols described in [1]. (a,b) 0.80–2.45 and 5.10–8.60 ppm regions of spectra acquired, respectively. Typical spectra are shown. Abbreviations: Assignment labels correspond to those available in Table 1; some tentative assignments are also indicated, as are unassigned signals. Single-pulse noesy-presat ¹H NMR spectra were recorded on a Bruker Avance-600 spectrometer operating at frequency of 600.13 MHz and a probe temperature of 293 K. The highly intense H₂O/HOD resonance (δ = 4.80 ppm) was subdued with radiofrequency pulse presaturation. Pulsing conditions were: sweep width 8389 Hz; 5 µs pulses; 1.0 s pulse repetition rate; 32,768 (then zero-filled to 65,536) datapoints; 128 transients. An exponential line-broadening function of 0.30 Hz was applied to FIDs before Fourier transformation.