UPLC-IMS-QTOF data from road runoff samples - mz5 files with scans in centroid spectrum format

This dataset has been acquired from road runoff samples collected as part of the Roulepur project (Office Français de la Biodiversité, Agence de l’eau de Seine-Normandie).

All samples were extracted by SPE with HLB cartridges at pH 2. Data was acquired with a UPLC-IMS-QTOF (Waters Vion) running Unifi, in HDMSe mode. Samples were injected in a random sequence (see order in samplemetadata.csv file). A list of markers was obtained from Unifi after alignment across all samples, and exported as a markertable.csv file. Each detected marker has m/z, retention time, drift time (ion mobility) values, and intensity values in all samples. Raw data was converted using Proteowizard MSConvert version 3.0.19014-f9d5b8a3b, using zlib compression, combining ion mobility scans, with the CWT peakpicking algorithm (snr=0, peakSpace=0) to transform profile to centroid data, and the zeroSamples option (removeExtra 1-). The chosen output format was .mz5.

For file naming explanation, see the readme.txt file.