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. Author manuscript; available in PMC: 2023 Dec 11.
Published in final edited form as: J Phys Chem A. 2022 Nov 22;126(48):9108–9113. doi: 10.1021/acs.jpca.2c06858

Figure 1.

Figure 1.

Conversion of 1H NMR spectra to WPT shift spectra. Glutathione 1H NMR recorded at 500 MHz in H2O is shown in the left. In the first step, all multiplets in the spectrum are collapsed to singlets in the approximation component (blue boxed) at WPT decomposition level K. The peaks are separated from artifacts (yellow circles) of WPT in the second step. The peak positions (blue colored triangles) and heights are used to produce the stick spectrum. The maximum intensity of the original NMR spectrum was ~1, and the maximum intensities of each of the components are printed next to the spectra in blue for comparison.