DualRTWarp: Robust Correction of Retention Time Shifts in Chromatography-Mass Spectrometry Data——ME16 dataset data file

The ME16 lipidomic dataset is used to benchmark the performance of DualRTWarp, a two-step RT correction algorithm designed to handle datasets with complex and substantial RT shifts. The ME16 lipidomic dataset includes 16 TLE samples derived from filtered seawater and retained on PVDF membranes (Durapore, pore size of 0.22µm). The samples represent a subset from surface seawater samples collected in the coastal region of the Antarctic Peninsula and in the Weddell Sea in February 2023 from board the Spanish RV HESPERIDES. TLE were extracted using a modified Bligh and Dyer method (Bligh & Dyer, 1959). The data was analyzed using a Vanquish Horizon UHPLC system equipped with a Waters Acquity BEH C18 column (150 × 2.1 mm, 1.7 μm particle size) coupled to a Q Exactive Plus Orbitrap high-resolution MS (Thermo Fisher Scientific, Bremen, Germany) equipped with a heated electrospray ionization source (HESI) operating in positive ionization mode. Reversed-phase chromatographic conditions were as described previously (Wörmer et al., 2013). During the analytical sequence, the mobile phase solvent was replaced, resulting in a pronounced RT shift (up to 0.6 minutes, approximately) between samples acquired before and after the solvent renewal.