2026-06-03T04:09:14Zhttps://www.radar-service.eu/oai/OAIHandler

10.22000/3382023-11-15T14:40:18Z

10.22000/338 Stark, Pauline Pauline Stark 0000-0003-4368-0125 Leibniz Institute of Plant Biochemistry Porzel, Andrea Andrea Porzel 0000-0002-8148-6895 Leibniz Institute of Plant Biochemistry Zab, Caroline Caroline Zab Leibniz Institute of Plant Biochemistry Wessjohann, Ludger Ludger Wessjohann 0000-0003-2060-8235 Leibniz Institute of Plant Biochemistry Franke, Katrin Katrin Franke 0000-0003-3043-3571 Leibniz Institute of Plant Biochemistry Rizzo, Paride Paride Rizzo 0000-0003-3802-2005 Leibniz Institute of Plant Genetics and Crop Plant Research Leibniz-Institut für Pflanzenbiochemie 2019 2020 Chemistry Biochemistry Pure Shift NMR, PSYCHE, Hypericum, metabolomics NMR raw data Open Access Creative Commons Attribution Share Alike 4.0 International Leibniz Institute of Plant Biochemistry Leibniz Institute of Plant Genetics and Crop Plant Research 1H-NMR is a very reproducible spectroscopic method and, therefore, a powerful tool for metabolomic analysis of biological samples. However, due to the high complexity of natural samples, such as plant extracts, the evaluation of spectra is difficult because of signal overlap. The new NMR "Pure Shift" methods improve spectral resolution by suppressing homonuclear coupling and turning multiplets into singlets. The PSYCHE (Pure Shift Yielded by Chirp excitation) and the Zangger-Sterk pulse sequence were tested. The parameters of the more suitable PSYCHE experiment were optimized, and the extracts of 21 Hypericum species were measured. Different evaluation criteria were used to compare the suitability of the PSYCHE experiment with conventional 1H-NMR. The relationship between the integral of a signal and the related bin value established by linear regression demonstrates an equal representation of the integrals in binned PSYCHE spectra compared to conventional 1H-NMR. Using multivariate data analysis based on both techniques reveals comparable results. The obtained data demonstrate that Pure Shift spectra can support the evaluation of conventional 1H-NMR experiments. Agilent VNMRS 600 NMR spectrometer en doi:10.3390/molecules25215125 Investitionsbank Sachsen-Anhalt / EFRE grid.492075.d ZS/2016/05/78617 PhytoAD Investitionsbank Sachsen-Anhalt / EFRE grid.492075.d ZS/2019/07/99747 HyperSpEED Europäischer Fonds für Regionale Entwicklung (EFRE) 0000 0001 1956 2538 PhytoAD Europäischer Fonds für Regionale Entwicklung (EFRE) 0000 0001 1956 2538 HyperSpEED application/x-tar