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dataset Zenodo Huynh Nina Caupos Emilie Soares Peirera Caroline Le Roux Julien Bressy Adèle Moilleron Régis HRMS contaminants nontarget river screening urban water UPLC-QTOF data from a river sample extracted with various solid phase extraction phases - mz5 files with scans in centroid spectrum format This dataset has been acquired from a river sample (Marne River, France) collected as part of the Screenatm'eau project (Observatoire des Sciences de l’Univers - Enveloppes FLUides de la Ville à l’Exobiologie - OSU-EFLUVE, Université Paris-Est Créteil). The sample was processed by solid-phase extraction using multiple cartridges and phases, in triplicates (see the list of samples in the samplemetadata.csv file). Data was acquired with a SYNAPT HDMS QTOF (Waters) coupled with a Nano ACQUITY UPLC System (Waters), in ESI positive mode. Raw data was converted using Proteowizard MSConvert version 3.0.21288, using zlib compression, with the CWT peakpicking algorithm (snr=0, peakSpace=0) to transform profile to centroid data, and the zeroSamples option (removeExtra 1-). The chosen output formats were .mzML and .mz5. A list of markers was obtained after peak picking and alignment across all samples using the PatRoon R package with the OpenMS algorithm, and exported as a markertable.csv file. Each detected marker has m/z and retention time values (see the variablemetadata.csv file), and intensity values in all samples (markertable.csv). For file naming explanation and details about each SPE phase, see the readme.txt file. 2021-10-21 DOI 10.5281/zenodo.5589621 https://zenodo.org/record/5589621 2021-10-21 13:56:47 eng Zenodo