Molecular formulae assignments and compound category classifications from the 58th Japanese Antarctic Research Expedition

The sampling campaign was conducted during the austral summer between December 2016 and February 2017 as a part of the 58th Japanese Antarctic Research Expedition. On Sôya Coast (Lützow-Holm Bay, East Dronning Maud Land, East Antarctica), there are hundreds of lakes with variable water chemistry which were formed during the last 7,000 years under the glacier retreat and iso-static uplifts that occurred after the Last Glacial Maximum. Water samples were collected either at the center of the lakes or at the shore into 550-mL PET bottles after rinsing more than three times with the collected water. Within a few hours after sampling, samples were filtered through pre-combusted (450dc, >3 h) glass-fiber filters (nominal pore size 0.3mm, GF-75, Advantec, Tokyo, Japan) into pre-combusted glass bottles (see doi:10.1016/J.WATRES.2019.114901). The filtered samples were immediately spiked with sodium azide (final concentration of 0.02%) for preservation, stored dark at 5dc, and shipped back to Japan. DOM was extracted and desalted prior to FT-ICR MS analysis following an established method using cartridges filled with a styrene-divinylbenzene copolymer (Agilent Bond Elut PPL, 100 mg). Depending on the DOC concentration, the volume used for extraction was adjusted such that 4 µmol C was applied to each cartridge. We performed a mass spectrometric analysis of DOM extracts via FT-ICR MS on a 15 Tesla solariX XR Fourier-transform ion cyclotron resonance mass spectrometer (Bruker Daltonik GmbH, Bremen, Germany). The system was equipped with an electrospray ionization source (ESI, Bruker Apollo II) applied in negative ionization mode. Methanol extracts were mixed with ultrapure water (50:50 v/v) for FT-ICR MS analysis and diluted to a final DOC concentration of 2.5 mg C/L. 200 single scans with an ion accumulation time of 0.1 s were recorded over a mass range of m/z 92 to 2,000 Da and added to one spectrum. Data processing, molecular formulae assignments, and compound category classifications were done with the software package ICBM-OCEAN.