COVID-19 urine samples measured by NMR and LC-MS to evaluate MQlearn

This Zenodo record contains the raw NMR spectra and measured metabolite concentrations for 247 urine samples collected from individuals infected with COVID-19 [1]. The dataset comprises the measured raw 1D 1H NMR spectra (Bruker 600 MHz, Avance III HD) as well as the derived metabolite concentrations [μM] for 46 metabolites using the B.I.Quant-UR module (Bruker, BioSpin GmbH). Further the metabolite concentrations of 9 metabolites [nM] are reported as measured with LC-MS (Bruker Impact II qTOF and Waters Xevo TQ-XS). These datasets were used to evaluate the MQlearn workflow (https://doi.org/10.5281/zenodo.21652365) for the automatic quantification of metabolite concentrations in biofluids from 1D NMR spectra. [1] Lonati, C., Berezhnoy, G., Lawler, N., Masuda, R., Kulkarni, A., Sala, S., Nitschke, P., Zizmare, L., Bucci, D., Cannet, C., Schäfer, H., Singh, Y., Gray, N., Lodge, S., Nicholson, J., Merle, U., Wist, J. & Trautwein, C. (2024). Urinary phenotyping of SARS-CoV-2 infection connects clinical diagnostics with metabolomics and uncovers impaired NAD+ pathway and SIRT1 activation. Clinical Chemistry and Laboratory Medicine (CCLM), 62(4), 770-788. https://doi.org/10.1515/cclm-2023-1017