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. 2023 Jul 7;19(7):65. doi: 10.1007/s11306-023-02028-4

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© The Author(s) 2023

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 4 — PCA of quantification data of 20 metabolites and two sums of two metabolites of synthetic urine quantified in zgpr spectra with external calibration. A Scores plot. Open circle, peak integration with TopSpin (PI1-ExtCal); closed circle, peak integration with NMRProcFlow (PI2-ExtCal); diamond, deconvolution with Mnova (DC1-ExtCal); square, deconvolution with NMRDeconvR (DC2-ExtCal); triangle, plot of theoretical sample. For peak integration with TopSpin performed by six operators, operator is annotated. B Loadings plot with metabolite annotation