UPLC-QTOF data from a river sample extracted with various solid phase extraction phases - mz5 files with scans in centroid spectrum format - Huynh, Nina; Caupos, Emilie; Soares Peirera, Caroline; Le Roux, Julien; Bressy, Adèle; Moilleron, Régis (Zenodo, 2021)
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.
Keywords: dataset; HRMS; contaminants; nontarget; river; screening; urban water