Datenpaket: Benchtop NMR Signal Enhancement of Metabolites in Urine Extract using SABRE

Metabolites in a urine extract are signal-enhanced by SABRE† hyperpolarization and detected using a benchtop NMR spectrometer. Quantification by standard addition is demonstrated for endogenic urinary nicotinamide (vitamin B3). Even higher sensitivity is achieved in an automated setup for multi-scan SABRE experiments. This hyperpolarization scheme is able to expedite biomarker detection and quantification, while maintaining low infrastructural requirements.

Included are 1H NMR data recorded on different spectrometers (Spinsolve 60 Ultra and Spinsolve 80, Magritek; 800 MHz Avance III spectrometer with He-cooled cryoprobe and 500 MHz Avance NEO spectrometer with conventional probe, Bruker) in their native formats. Spectra are sorted by their appearance in the associated manuscript and ESI. Most spectra are acquired on extracts of human urine for the detection and quantification of endogenous metabolites. The parahydrogen-based hyperpolarization techniques Signal Amplification By Reversible Exchange (SABRE) and non-hydrogenous Para-Hydrogen Induced Polarization (nh-PHIP) are used for signal enhancement.