14:I[71133,["4507","static/chunks/e2799680-446c489506865058.js","7665","static/chunks/7665-81c5407bc4489ff9.js","8500","static/chunks/8500-e4dd1cb1bb626827.js","9753","static/chunks/9753-028c0a26aa71f2d4.js","8437","static/chunks/8437-a09d0b83fcec76af.js","4557","static/chunks/4557-64c5efa221bc528f.js","947","static/chunks/947-410627998426400f.js","5357","static/chunks/5357-6142894e88cb7da2.js","8382","static/chunks/app/dataset/%5Bid%5D/data/view/page-177ea8adea7aed86.js"],"default"] 15:Tc8d,

Samples were collected aboard the STING1 cruise aboard the R/V Atlantic Explorer, UNOLS cruise AE2305, in the Gulf of Mexico between the dates of Feb 20 and March 6, 2023. Instruments used were a trace metal clean CTD profiler and a Thermo Orbitrap IQ-X mass spectrometer coupled to a Vanquish Horizon liquid chromatography system.

Sample collection metadata is provided in the Supplemental File section.

Sample collection and solid phase extraction:

Samples were collected from either trace metal clean niskin bottles or deck pump and filtered through 0.2 um membrane filters (polyethersulfone) into acid-cleaned polypropylene bottles to 4L. The sample was then acidified to a pH of 2-3 with hydrochloric acid (trace metal grade) and pumped at 25 mL/min through Bond-Elut PPL solid phase extraction (SPE) columns (1 g, 6 mL, Agilent Technologies) that had been previously activated by passing 6 mL each of methanol (MeOH, Optima LCMS grade, Fisher Scientific) and ultrapure water (qH₂O, 18.2 MΩ) through the column. SPE columns were rinsed with 10 mL acidified qH₂O (pH = 2) to remove salts and frozen at -20 °C immediately after sample collection and returned to the laboratory for further processing. Sample columns were gravity eluted with 10mL LCMS Optima grade methanol. The eluent was collected in 15mL polypropylene centrifuge tube and evaporated in a SpeedVac to concentrate to a volume of 0.2-0.5 mL. The eluent was transferred to a 2 mL centrifuge tube and brought up to a final volume of 2 mL with qH₂O. Each sample was spiked with 20 µL of 100 µM B12 stock for a concentration of 1 µM cyanocobalamin. A pooled sample from each batch of samples for each Orbitrap run was prepared by combining 15 µL from each sample.

Analysis by LCMS:

Chromatographic separation was performed using a Phenyl-Hexyl column (Waters ACQUITY Premier CSH) with dimensions of 2.1 x 100 mm and a 1.7 µm particle size. The column temperature was maintained at 30.0 °C throughout the analytical run. Mobile phase A was composed of water supplemented with 0.1% formic acid, while mobile phase B consisted of methanol with 0.1% formic acid. The system operated at a constant flow rate of 200 µL/min with a 30-min gradient starting from 95% solvent A and 5% solvent B to 5% solvent A and 95% solvent B and a 5 min hold at 95% solvent B. Solvents were then switched back to the initial condition of 95% solvent A and held for 6 min to re-equilibrate the column. The total injection volume for each sample was 25 µL. Mass spectral data were acquired using an Orbitrap IQ-X Tribrid Mass Spectrometer (Thermo Fisher Scientific) operating in positive electrospray ionization (ESI) mode. The ESI source parameters were optimized with a spray voltage of 3500 V, a sheath gas flow of 50 (Arb), an auxiliary gas flow of 10 (Arb), and a sweep gas flow of 1 (Arb). The ion transfer tube and vaporizer temperatures were set to 325 °C and 350 °C, respectively. Full MS scans were recorded in the Orbitrap mass analyzer across a mass range of 100–1000 m/z. Spectra were collected at a resolution of 240,000 at m/z 200.

16:Tc2d,

All data was quality controlled and processed using CoreMS (Corilo et. al, 2024) with inhouse python based scripts (Boiteau & Huang, 2026). Open source data files were generated using MS Convert. These data files are publicly available in MassIVE under accession #MSV000101766 (Boiteau, 2026). Orbitrap analyses included sample analyses that are tabulated in the sample list as well as solid phase extraction process blanks analyses (denoted with 'blank' in the file name), and pooled sample quality control analyses (denoted with 'pooled' in the file name).

Quality control

First, quality control was conducted by checking the extracted ion chromatography (EIC) of internal cyanocobalamin standard (m/z = 678.2915 for the doubly charged form of cyanocobalamin, with a m/z tolerance of 15 ppm) for each sample. Peak areas of internal standard across a time range of 10.5-12.0 min were calculated. Samples with internal standard peak area differing by more than two standard deviations from the mean across the data set were excluded from further analysis.

Molecular formula assignment

To assign molecular formula, mass spectra was averaged in 2-min interval over a range of 0-30 minutes and a mass range between 100-580 m/z. Each spectra was internally calibrated based on a polynomial correction applied to peaks within a CHON series reference list that included calibrant mass peaks across the entire m/z and retention time range. Search criteria for molecular formula assignments included: C 1-40, H 4-80, O 0-16, N 0-8, S 0-1, and Na 0-1, with a maximum allowed double bond equivalent (DBE = C – (H/2) + (N/2) + 1) of 16 and a maximum mass error (the difference between the average of measured m/z and the theoretical ion mass) of ± 1.5 ppm. When multiple formulas were assigned to a peak within the mass error range, the one with the highest confidence score was selected.

Feature list generation

With assignments for all samples, a combined list of features (molecular formula assigned m/z peak at a specific retention time interval) was constructed to compare molecular abundance across samples. Features that represent the same mass peak but were assigned with different formulas in different samples were consolidated by choosing the assignment with the highest confidence score. Elemental ratios (O/C, N/C, and H/C) of each feature were calculated based on the molecular formula. Features were classified into different molecular classes based on their stoichiometric ratios. After removing isotopologues, features that satisfied the following criteria were noted as clean features and exported as a clean feature list for downstream analysis: (1) is detected in more than 4 samples, (2) is within the mass range of 100-580 m/z, (3) has a max intensity greater than 20,000, (4) had m/z error within 4 times the standard error of the expected error (expected error is a rolling average of features across the dataset), (5) max intensity in the sample is 5 times greater than in blank samples.

17:T719,This section documents curation actions performed prior to publication review with the submitter, and additional information relevant to understanding and reusing this dataset. It distinguishes changes made to the submitted (meta)data from unresolved issues and/or enhancements that improve future reuse and interoperability. CURATION ACTIONS PERFORMED ON DATA - Loaded Clean_Feature_List.csv, with header row 1, missing values "" and "nd" set - Renamed columns to align with BCO-DMO parameter guidelines: Molecular Formula to molecular_formula, Calculated m/z to calculated_mz, m/z to mz, m/z Error (ppm) to mz_error, Calibrated m/z to calibrated_mz, Stoichiometric classification to stoichiometric_classification, O/C to O_C, H/C to H_C, N/C to N_C, Time to time - Renamed ~130 wide intensity columns using regex, stripping "Intensity: " prefix and prepending "intensity_" - Output as primary file, 1006952_v1_dom_feature_list.csv - Loaded STING1_SampleList_metadata_BCO-DMO.csv, header row 1, row 2 skipped, missing value "" set, string casting/inference strategy applied - Converted DATE_UTC from M/D/YYYY string to ISO 8601 date (YYYY-MM-DD), overwriting original field - Converted DATE_SHIP from M/D/YYYY string to ISO 8601 date (YYYY-MM-DD), overwriting original field - Combined DATE_UTC and TIME_UTC into new ISO 8601 datetime column ISO_DateTime_UTC (format YYYY-MM-DDTHH:MMZ) - Combined DATE_SHIP and TIME_SHIP into new ISO 8601 datetime column ISO_DateTime_SHIP (format YYYY-MM-DDTHH:MM) - Output as supplemental file, sting1_samplelist_collection_metadata.csv CURATION ACTIONS PERFORMED ON METADATA - BCO-DMO's standard metadata entry and text formatting steps were performed. See: https://www.bco-dmo.org/how-to/standard-curation-edits ISSUES POTENTIALLY IMPACTING REUSE - N/A18:T65c,Collection metadata for samples mapped to the file formatted with sample name. Note: No collection metadata available for the blank/control samples. column name,description,units FILE, Raw file name of the sample, Unitless STING ID, The unique STING identifier assigned to each sample, Unitless CRUISE_ID, Sampling cruise, Unitless EVTNBR, Event number, Unitless STNNBR, Station number for cruise, Unitless DATE_UTC, UTC date when sample was collected, Unitless TIME_UTC, UTC time when sample was collected, Unitless DATE_SHIP, local date in EST/EDT on the ship when sample was collected, Unitless TIME_SHIP, local time in EST/EDT on the ship when sample was collected, Unitless LATITUDE, latitude when sample was collected in decimal degrees; a positive value indicates a Northern coordinate, decimal degrees LONGITUDE, longitude when sample was collected in decimal degrees; a negative value indicates a Western coordinate, decimal degrees DEPTH, Depth when sample was collected; 'nda' for 'no data available' to that sample, m = meters PLATFORM, Sampling system used. TMC CTD = trace metal CTD rosette; FISH = tow fish; TM PUMP = trace metal pump, Unitless CASTNBR, cast number; 'na’ for ‘not applicable’ to that sample, Unitless TRANSECT_LOCATION, Cruise station number translated to a cruise transect number and position away from shore of each station, Unitless BTLNBR, CTD rosette bottle number; ‘na’ for ‘not applicable’ to that sample, Unitless ISO_DateTime_UTC, UTC datetime when sample was collected, Unitless ISO_DateTime_SHIP, local datetime in EST/EDT on the ship when sample was collected, Unitless19:Te17,NSF Award Abstract: This project will investigate how groundwater discharge delivers important nutrients to the coastal ecosystems of the West Florida Shelf. Preliminary studies indicate that groundwater may supply both dissolved organic nitrogen (DON) and iron in this region. In coastal ecosystems like the West Florida Shelf that have very low nitrate and ammonium concentrations, DON is the main form of nitrogen available to organisms. Nitrogen cycling is strongly affected by iron availability because iron is essential for both photosynthesis and for nitrogen fixation. This study will investigate the sources and composition of DON and iron, and their influence on the coastal ecosystem. The team will sample offshore groundwater wells, river and estuarine waters, and conduct two expeditions across the West Florida Shelf in winter and summer. Investigators will participate in K-12 and outreach activities to increase awareness of the project and related science. The project will fund the work of six graduate and eight undergraduate students across five institutions, furthering NSF’s goals of education and training. Motivated by preliminary observations of unexplained, tightly-correlated DON and dissolved iron concentrations across the West Florida Shelf (WFS), the proposed work will quantify the flux and isotopic signatures of submarine groundwater discharge (SGD)-derived DON and iron to the WFS, and evaluate the bioavailability of this temporally-variable source using four seasonal near-shore campaigns sampling offshore groundwater wells, estuarine, and riverine endmembers and two cross-shelf cruises. The work will evaluate whether SGD stimulates nitrogen fixation on the WFS, and the potential for the stimulated nitrogen fixation to further modify the chemistry of DON and dissolved iron in the region. The cross-shelf cruises will investigate hypothesized periods of maximum SGD and Trichodesmium abundance (June), and reduced river discharge and SGD (February), thus comparing two distinct biogeochemical regimes. The concentrations and isotopic compositions of DON and dissolved iron, molecular composition of DON, and the concentration and composition of iron-binding ligands will be characterized. Nitrogen fixation rates and Trichodesmium spp. abundance and expression of iron stress genes will be measured. Fluxes of DON and iron from SGD and rivers will be quantified with radium isotope mass balances. The impacts of SGD on nitrogen fixation and DON/ligand production will be constrained with incubations of natural phytoplankton communities with submarine groundwater amendments. Two hypotheses will be tested: 1) SGD is the dominant source of bioavailable DON and dissolved iron on the WFS, and 2) SGD-alleviation of iron stress changes the dominant Trichodesmium species on the WFS, increases nitrogen fixation rates and modifies DON and iron composition. Overall, the work will establish connections between marine nitrogen and iron cycling and evaluate the potential for coastal inputs to modify water along the WFS before export to the Atlantic Ocean. This study will thus provide a framework to consider these boundary fluxes in oligotrophic coastal systems and the relative importance of rivers and SGD as sources of nitrogen and iron in other analogous locations, such as coastal systems in Australia, India, and Africa, where nitrogen fixation and SGD have also been documented. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.6:["$","$L14",null,{"dataset":{"_id":"1006952","description":"","problem":"","acquisition":"$15","processing":"$16","bcodmoProcessing":"$17","title":"LC-Orbitrap-MS analysis of solid-phase-extracted dissolved organic matter collected on R/V Atlantic Explorer cruise AE2305 in the Gulf of Mexico from Feb to Mar 2023","nickname":"STING1 LCMS DOM analysis 2023","dataUrl":"","currentState":"Final","currentStateId":"7","validated":false,"restricted":false,"version":"1","version_date":"2026-09-30T04:00:00.000Z","abstract":"These data include liquid chromatography ultrahigh resolution mass spectrometry analysis of solid phase extracted dissolved organic matter collected from a cruise along the West Florida Shelf. The cruise was aboard the R/V Atlantic Explorer cruise AE2305 in the Gulf of Mexico between the dates of Feb 20 and March 6, 2023. \r\n\r\nDissolved organic nitrogen (DON) plays an important role as a major nutrient reservoir. However, disentangling the sources and sinks of DON remain challenging due to complex dynamics, low concentrations, and significant background from persistent refractory marine DON. The molecular composition of marine dissolved organic matter by liquid chromatography ultrahigh resolution mass spectrometry provides insight into the spatial distribution of molecularly distinct fractions of DON that can be attributed to different supply processes. These data were collected by Ilana Farrell and Rene Boiteau of Oregon State University. \r\n ","citation":"Boiteau, R. M., Huang, C., Farrell, I., Timilsina, A. (2026) LC-Orbitrap-MS analysis of solid-phase-extracted dissolved organic matter collected on R/V Atlantic Explorer cruise AE2305 in the Gulf of Mexico from Feb to Mar 2023. Biological and Chemical Oceanography Data Management Office (BCO-DMO). (Version 1) Version Date 2026-09-30 [if applicable, indicate subset used]. doi:10.26008/1912/bco-dmo.1006952.1 [access date]","citationParts":{"identifier":"doi:10.26008/1912/bco-dmo.1006952.1","versionDate":"2026-09-30","versionId":"1","year":"2026","title":"LC-Orbitrap-MS analysis of solid-phase-extracted dissolved organic matter collected on R/V Atlantic Explorer cruise AE2305 in the Gulf of Mexico from Feb to Mar 2023","authors":"Boiteau, R. M., Huang, C., Farrell, I., Timilsina, A.","publisher":"Biological and Chemical Oceanography Data Management Office (BCO-DMO)."},"doi":"10.26008/1912/bco-dmo.1006952.1","release_date":null,"field_dataset_location":"Gulf of Mexico, West Florida Shelf near Tampa Bay. ","temporal_extent":{"start":"2023-02-20T05:00:00.000Z","end":"2023-03-06T05:00:00.000Z"},"temporal":{"resolution":"time:unitDay","type":"time:Interval","start":{"value":"1676869200","label":"2023-02-20"},"end":{"value":"1678078800","label":"2023-03-06"}},"spatial_extent":{"shape":"polygon","center":{"latitude":27.4125,"longitude":-84.577499999999},"wkt":"POLYGON ((-86.574 26.334, -82.581 26.334, -82.581 28.491, -86.574 28.491, -86.574 26.334))","north":28.491,"east":-82.581,"south":26.334,"west":-86.574},"dataset_type":["Cruise Results"],"keywords":["oceans"],"data_files":[{"id":"1010574","title":"1006952_v1_dom_feature_list.csv","url":"https://datadocs.bco-dmo.org/dataset/1006952/file/A8RABN9Hr4X0Dk/1006952_v1_dom_feature_list.csv","showTableUrl":"https://www.bco-dmo.org/dataset/1006952/data/view/1010574","description":"Primary data file for dataset ID 1006952, version 1","filename":"1006952_v1_dom_feature_list.csv","bytesize":12930669,"checksum":{"value":"9e59804540639df9fbd14ecc3e1ea23d","Algorithm":{"_id":"190","name":"MD5"}},"mimetype":"text/csv","fileType":{"_id":"192","name":"Comma Separated Values (.csv)"},"isErddap":"","date":"","isPublicDuringEmbargo":false,"primaryDataFile":true,"showTable":true,"restricted":false}],"supplemental_files":[{"id":"1010575","title":"sting1_samplelist_collection_metadata.csv","url":"https://datadocs.bco-dmo.org/dataset/1006952/file/Gw1gLvQhW7xJGW/sting1_samplelist_collection_metadata.csv","showTableUrl":"","description":"$18","filename":"sting1_samplelist_collection_metadata.csv","bytesize":20126,"checksum":{"value":"b0f77be05810129f824c2d3b8210c2b0","Algorithm":{"_id":"190","name":"MD5"}},"mimetype":"text/csv","fileType":{"_id":"192","name":"Comma Separated Values (.csv)"},"isErddap":"","date":"","isPublicDuringEmbargo":false,"primaryDataFile":false,"showTable":false,"restricted":false}],"roles":[{"role":{"_id":"138","name":"Principal Investigator"},"performedBy":{"_id":"880521","name":"Rene Maurice Boiteau"},"performedAtOrganization":{"_id":"9","name":"Oregon State University"}},{"role":{"_id":"130","name":"Scientist"},"performedBy":{"_id":"993621","name":"Anil Timilsina"},"performedAtOrganization":{"_id":"1008384","name":"University of Nevada, Reno"}},{"role":{"_id":"128","name":"Student"},"performedBy":{"_id":"1004309","name":"Ilana Farrell"},"performedAtOrganization":{"_id":"9","name":"Oregon State University"}},{"role":{"_id":"128","name":"Student"},"performedBy":{"_id":"1004306","name":"Caini Huang"},"performedAtOrganization":{"_id":"882381","name":"University of Minnesota"}},{"role":{"_id":"145","name":"BCO-DMO Data Manager"},"performedBy":{"_id":"924467","name":"Audrey Mickle"},"performedAtOrganization":{"_id":"191","name":"Woods Hole Oceanographic Institution"}}],"deployments":[{"_id":"929020","name":"AE2305","synonyms":["STING I Cruise"],"dates":{"start":"2023-02-18T00:00:00.000Z","end":"2023-03-07T00:00:00.000Z"},"platform":{"_id":"54122","name":"R/V Atlantic Explorer"},"chiefScientists":[{"id":"555499","name":"Angela N. 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The time interval that the chromotographic retention time of this feature belongs to

","units":{"_id":"","name":"min (minute)"},"type":{"_id":"1838","name":"time_elapsed","description":"

Elapsed time. Units can be seconds, minutes, etc.

"}},{"_id":"1008508","name":"molecular_formula","format":"","frictionlessType":"string","description":"

The molecular formula assigned to the feature

","units":{"_id":"","name":"unitless"},"type":{"_id":"998379","name":"chemical_formula","description":"

A representation of a substance, chemical, or compound using symbols for its constituent elements.

"}},{"_id":"1008509","name":"calculated_mz","format":"","frictionlessType":"number","description":"

Mass to charge ratio (m/z) calculated from the assigned molecular formula

","units":{"_id":"","name":"m/z"},"type":{"_id":"852602","name":"mass_to_charge","description":"

A variable in mass spectrometry analyses that represents the mass of the ion measured divided by its charge state; in the case of an ion with a +1 charge state, the mass_to_charge ratio is equivalent to the mass of the ion. (symbols: m/z, m/e)

"}},{"_id":"1008510","name":"mz","format":"","frictionlessType":"number","description":"

Detected mass to charge ratio

","units":{"_id":"","name":"m/z"},"type":{"_id":"852602","name":"mass_to_charge","description":"

"}},{"_id":"1008511","name":"mz_error","format":"","frictionlessType":"number","description":"

The difference between calculated m/z and calibrated m/z

","units":{"_id":"","name":"m/z"},"type":{"_id":"852602","name":"mass_to_charge","description":"

"}},{"_id":"1008512","name":"calibrated_mz","format":"","frictionlessType":"number","description":"

Calibrated m/z

","units":{"_id":"","name":"m/z"},"type":{"_id":"852602","name":"mass_to_charge","description":"

"}},{"_id":"1008513","name":"intensity_ILF_230513_AE2305_SPEblk100523_6_pos","format":"","frictionlessType":"integer","description":"

Columns with 'Intensity: ILF_230513_AE2305_SPEblk100523_6_pos' include the peak height intensity of the feature in this sample