http://lod.bco-dmo.org/id/dataset/652668
eng; USA
utf8
dataset
Highest level of data collection, from a common set of sensors or instrumentation, usually within the same research project
Biological and Chemical Oceanography Data Management Office (BCO-DMO)
Unavailable
508-289-2009
WHOI MS#36
Woods Hole
MA
02543
USA
info@bco-dmo.org
http://www.bco-dmo.org
Monday - Friday 8:00am - 5:00pm
For questions regarding this resource, please contact BCO-DMO via the email address provided.
pointOfContact
2016-07-27
ISO 19115-2 Geographic Information - Metadata - Part 2: Extensions for Imagery and Gridded Data
ISO 19115-2:2009(E)
m/z and peak intensity data for the molecular formulas assigned to aerosol water soluble organic matter samples run by ESI FTICR MS from R/V Knorr GEOTRACES cruises KN199-04 and KN204-01 in the Subtropical northern Atlantic Ocean in 2010 and 2011
2015-12-29
publication
2015-12-29
revision
BCO-DMO Linked Data URI
2015-12-29
creation
http://lod.bco-dmo.org/id/dataset/652668
Andrew S. Wozniak
Old Dominion University
principalInvestigator
Patrick G. Hatcher
Old Dominion University
principalInvestigator
Biological and Chemical Oceanography Data Management Office (BCO-DMO)
Unavailable
508-289-2009
WHOI MS#36
Woods Hole
MA
02543
USA
info@bco-dmo.org
http://www.bco-dmo.org
Monday - Friday 8:00am - 5:00pm
For questions regarding this resource, please contact BCO-DMO via the email address provided.
publisher
Cite this dataset as: Wozniak, A. S., Hatcher, P. G. (2015) m/z and peak intensity data for the molecular formulas assigned to aerosol water soluble organic matter samples run by ESI FTICR MS from R/V Knorr GEOTRACES cruises KN199-04 and KN204-01 in the Subtropical northern Atlantic Ocean in 2010 and 2011. Biological and Chemical Oceanography Data Management Office (BCO-DMO). (Version 29 Dec 2015) Version Date 2015-12-29 [if applicable, indicate subset used]. http://lod.bco-dmo.org/id/dataset/652668 [access date]
m/z and peak intensity data for the molecular formulas assigned to each aerosol water soluble organic matter sample run by ESI FTICR MS. Dataset Description: <p>The sampling details and identities are provided for&nbsp;each of the sample along with the FTICR MS (Fourier transform ion cyclotron resonance mass spectrometry) data for each sample. This includes: the starting and ending locations (latitudes and longitudes) and times (Greenwich mean time) as well as the sampling rates (m<sup>3</sup> min<sup>-1</sup>) and calculated sample volumes (m<sup>3</sup>) for each of the aerosol samples. The run times (measured in hours) and sample volumes account for periods when the sampler was stopped due to potential contamination from the ship’s stack. The FTICR MS data include:&nbsp;molecular formulas assigned to peaks at various m/z in Fourier Transform ion cyclotron resonance mass spectra. The formulas consist of carbon, hydrogen, oxygen, nitrogen, sulfur, and phosphorus. The ‘m/z’ and ‘intensity’ columns are generated by the Bruker software, and the molecular formula and exact mass data are generated by the investigators'&nbsp;molecular formula assignment protocol described in the next section.</p> Methods and Sampling: <p>Wozniak et al. (2014) and Gurganus et al. (2015) detail the sampling and analytical methodology for these data. The full citations are listed below. Details for the aerosol sampling can also be found in Wozniak et al. (2013).</p>
<p>The analytical details from Wozniak et al. (2014) are as follows:<br />
Aerosol WSOM (10 mL) was solid-phase extracted using a styrene divinyl benzene polymer (PPL, Varian) cartridges following published procedures (e.g., Dittmar et al., 2008; Mitra et al., 2013). The PPL cartridge was rinsed with two cartridge volumes of LC–MS grade methanol and acidified Milli-Q water before the pre-filtered and acidified aerosol WSOM was loaded onto the cartridge. The relatively hydrophobic dissolved OM (DOM) is retained on the PPL cartridge while highly hydrophilic WSOM and salts (which would otherwise compete with the aerosol WSOM for charge during ESI) pass through the cartridge. The cartridge was then rinsed with 0.01 M HCl to ensure complete removal of salts, dried under a stream of ultrapure nitrogen, and eluted with one cartridge volume (~3 mL) of methanol. Though previous studies have added ammonium hydroxide prior to ESI in order to increase ionization, tests showed that higher quality spectra (more organic matter peaks) were obtained without the addition of base, and samples were infused to the ESI in methanol alone. Samples were continuously infused into an Apollo II ESI ion source of a Bruker Daltonics 12 T Apex Qe FTICR, housed at ODU’s COSMIC facility. Samples were introduced by a syringe pump at 120 uL h<sup>-1</sup>. All samples were analyzed in negative ion mode; ions were accumulated in a hexapole for 0.5 s before being transferred to the ICR cell, where 300 transients were co-added. The summed free induction decay signal was zero-filled once and sinebell apodized prior to fast Fourier transformation and magnitude calculation using the Bruker Daltonics Data Analysis software.</p>
Funding provided by NSF Division of Ocean Sciences (NSF OCE) Award Number: OCE-1234166 Award URL: https://www.nsf.gov/awardsearch/show-award?AWD_ID=1234166
completed
Andrew S. Wozniak
Old Dominion University
302-645-4318
210 Cannon Lab 1044 College Drive
Lewes
DE
19958
USA
awozniak@udel.edu
pointOfContact
Patrick G. Hatcher
Old Dominion University
614-323-8799
4402 Elkhorn Ave. Department of Chemistry and Biochemistry
Norfolk
VA
23529
USA
phatcher@odu.edu
pointOfContact
asNeeded
Dataset Version: 29 Dec 2015
Unknown
cruise_id
sample_GEOTRC
event_GEOTRC
station
filter_size
filter_type
ISO_DateTime_UTC_Start
lat_start
lon_start
ISO_DateTime_UTC_End
lat_end
lon_end
run_time
flow_rate
total
m_to_z
intensity
C
H
H_1
N
O
S
P
exact_mass
Bruker Daltonics 12 T Apex Qe FTICR
theme
None, User defined
Cruise identfier
sample identification
event
station number
filter_size
No BCO-DMO term
ISO_DateTime_UTC
latitude at start time of measurement
longitude at start time of measurement
latitude at end time of measurement
longitude at end time of measurement
featureType
BCO-DMO Standard Parameters
Aerosol Sampler
Fourier Transform Ion Cyclotron Resonance Mass Spectrometer
instrument
BCO-DMO Standard Instruments
KN199-04
KN204-01
service
Deployment Activity
Subtropical northern Atlantic Ocean
place
Locations
otherRestrictions
otherRestrictions
Access Constraints: none. Use Constraints: Please follow guidelines at: http://www.bco-dmo.org/terms-use Distribution liability: Under no circumstances shall BCO-DMO be liable for any direct, incidental, special, consequential, indirect, or punitive damages that result from the use of, or the inability to use, the materials in this data submission. If you are dissatisfied with any materials in this data submission your sole and exclusive remedy is to discontinue use.
U.S. GEOTRACES
http://www.geotraces.org/
U.S. GEOTRACES
GEOTRACES is a SCOR sponsored program; and funding for program infrastructure development is provided by the U.S. National Science Foundation.
GEOTRACES gained momentum following a special symposium, S02: Biogeochemical cycling of trace elements and isotopes in the ocean and applications to constrain contemporary marine processes (GEOSECS II), at a 2003 Goldschmidt meeting convened in Japan. The GEOSECS II acronym referred to the Geochemical Ocean Section Studies To determine full water column distributions of selected trace elements and isotopes, including their concentration, chemical speciation, and physical form, along a sufficient number of sections in each ocean basin to establish the principal relationships between these distributions and with more traditional hydrographic parameters;
* To evaluate the sources, sinks, and internal cycling of these species and thereby characterize more completely the physical, chemical and biological processes regulating their distributions, and the sensitivity of these processes to global change; and
* To understand the processes that control the concentrations of geochemical species used for proxies of the past environment, both in the water column and in the substrates that reflect the water column.
GEOTRACES will be global in scope, consisting of ocean sections complemented by regional process studies. Sections and process studies will combine fieldwork, laboratory experiments and modelling. Beyond realizing the scientific objectives identified above, a natural outcome of this work will be to build a community of marine scientists who understand the processes regulating trace element cycles sufficiently well to exploit this knowledge reliably in future interdisciplinary studies.
Expand "Projects" below for information about and data resulting from individual US GEOTRACES research projects.
U.S. GEOTRACES
largerWorkCitation
program
U.S. GEOTRACES North Atlantic Transect (GA03)
https://www.geotraces.org/
U.S. GEOTRACES North Atlantic Transect (GA03)
<p><em>Much of this text appeared in an article published in OCB News, October 2008, by the OCB Project Office.</em></p>
<p>The first U.S. GEOTRACES Atlantic Section will be specifically centered around a sampling cruise to be carried out in the North Atlantic in 2010. Ed Boyle (MIT) and Bill Jenkins (WHOI) organized a three-day planning workshop that was held September 22-24, 2008 at the Woods Hole Oceanographic Institution. The main goal of the workshop, sponsored by the National Science Foundation and the U.S. GEOTRACES Scientific Steering Committee, was to design the implementation plan for the first U.S. GEOTRACES Atlantic Section. The primary cruise design motivation was to improve knowledge of the sources, sinks and internal cycling of Trace Elements and their Isotopes (TEIs) by studying their distributions along a section in the North Atlantic (Figure 1). The North Atlantic has the full suite of processes that affect TEIs, including strong meridional advection, boundary scavenging and source effects, aeolian deposition, and the salty Mediterranean Outflow. The North Atlantic is particularly important as it lies at the "origin" of the global Meridional Overturning Circulation.</p>
<p>It is well understood that many trace metals play important roles in biogeochemical processes and the carbon cycle, yet very little is known about their large-scale distributions and the regional scale processes that affect them. Recent advances in sampling and analytical techniques, along with advances in our understanding of their roles in enzymatic and catalytic processes in the open ocean provide a natural opportunity to make substantial advances in our understanding of these important elements. Moreover, we are motivated by the prospect of global change and the need to understand the present and future workings of the ocean's biogeochemistry. The GEOTRACES strategy is to measure a broad suite of TEIs to constrain the critical biogeochemical processes that influence their distributions. In addition to these "exotic" substances, more traditional properties, including macronutrients (at micromolar and nanomolar levels), CTD, bio-optical parameters, and carbon system characteristics will be measured. The cruise starts at Line W, a repeat hydrographic section southeast of Cape Cod, extends to Bermuda and subsequently through the North Atlantic oligotrophic subtropical gyre, then transects into the African coast in the northern limb of the coastal upwelling region. From there, the cruise goes northward into the Mediterranean outflow. The station locations shown on the map are for the "fulldepth TEI" stations, and constitute approximately half of the stations to be ultimately occupied.</p>
<p><em>Figure 1. The proposed 2010 Atlantic GEOTRACES cruise track plotted on dissolved oxygen at 400 m depth. Data from the World Ocean Atlas (Levitus et al., 2005) were plotted using Ocean Data View (courtesy Reiner Schlitzer). [click on the image to view a larger version]</em><br />
<a href="http://bcodata.whoi.edu/US_GEOTRACES/AtlanticSection/GEOTRACES_Atl_stas.jpg" target="_blank"><img alt="" src="https://datadocs.bco-dmo.org/d2/US_GEOTRACES/AtlanticSection/GEOTRACES_Atl_stas.jpg" style="width:350px" /></a></p>
<p>Hydrography, CTD and nutrient measurements will be supported by the Ocean Data Facility (J. Swift) at Scripps Institution of Oceanography and funded through NSF Facilities. They will be providing an additional CTD rosette system along with nephelometer and LADCP. A trace metal clean Go-Flo Rosette and winch will be provided by the group at Old Dominion University (G. Cutter) along with a towed underway pumping system.</p>
<p>The North Atlantic Transect cruise began in 2010 with KN199 leg 4 (station sampling) and leg 5 (underway sampling only) (Figure 2).</p>
<p><a href="http://bcodata.whoi.edu//US_GEOTRACES/AtlanticSection/Cruise_Report_for_Knorr_199_Final_v3.pdf" target="_blank">KN199-04 Cruise Report (PDF)</a></p>
<p><em>Figure 2. The red line shows the cruise track for the first leg of the US Geotraces North Atlantic Transect on the R/V Knorr in October 2010. The rest of the stations (beginning with 13) will be completed in October-December 2011 on the R/V Knorr (courtesy of Bill Jenkins, Chief Scientist, GNAT first leg). [click on the image to view a larger version]</em><br />
<a href="http://bcodata.whoi.edu/US_GEOTRACES/AtlanticSection/GNAT_stationPlan.jpg" target="_blank"><img alt="Atlantic Transect Station location map" src="https://datadocs.bco-dmo.org/d2/US_GEOTRACES/AtlanticSection/GNAT_stationPlan_sm.jpg" style="width:350px" /></a></p>
<p>The section completion effort resumed again in November 2011 with KN204-01A,B (Figure 3).</p>
<p><a href="http://bcodata.whoi.edu//US_GEOTRACES/AtlanticSection/Submitted_Preliminary_Cruise_Report_for_Knorr_204-01.pdf" target="_blank">KN204-01A,B Cruise Report (PDF)</a></p>
<p><em>Figure 3. Station locations occupied on the US Geotraces North Atlantic Transect on the R/V Knorr in November 2011. [click on the image to view a larger version]</em><br />
<a href="http://bcodata.whoi.edu/US_GEOTRACES/AtlanticSection/KN204-01_Stations.png" target="_blank"><img alt="Atlantic Transect/Part 2 Station location map" src="https://datadocs.bco-dmo.org/d2/US_GEOTRACES/AtlanticSection/KN204-01_Stations.png" style="width:350px" /></a></p>
<p>Data from the North Atlantic Transect cruises are available under the Datasets heading below, and consensus values for the SAFe and North Atlantic GEOTRACES Reference Seawater Samples are available from the GEOTRACES Program Office: <a href="http://www.geotraces.org/science/intercalibration/322-standards-and-reference-materials?acm=455_215" target="_blank">Standards and Reference Materials</a></p>
<p><strong>ADCP data</strong> are available from the Currents ADCP group at the University of Hawaii at the links below:<br />
<a href="http://currents.soest.hawaii.edu/uhdas_adcp/year2010.html#kn199_4" target="_blank">KN199-04</a> (leg 1 of 2010 cruise; Lisbon to Cape Verde)<br />
<a href="http://currents.soest.hawaii.edu/uhdas_adcp/year2010.html#kn199_5" target="_blank">KN199-05</a> (leg 2 of 2010 cruise; Cape Verde to Charleston, NC)<br />
<a href="http://currents.soest.hawaii.edu/uhdas_adcp/year2011.html#kn204_01" target="_blank">KN204-01A</a> (part 1 of 2011 cruise; Woods Hole, MA to Bermuda)<br />
<a href="http://currents.soest.hawaii.edu/uhdas_adcp/year2011.html#kn204_02" target="_blank">KN204-01B</a> (part 2 of 2011 cruise; Bermuda to Cape Verde)</p>
U.S. GEOTRACES NAT
largerWorkCitation
project
Role of Organic Matter in Determining the Solubility of Atmospherically-Delivered Iron
http://wozniakresearch.com/geotraces/
Role of Organic Matter in Determining the Solubility of Atmospherically-Delivered Iron
<p><em>Description from NSF award abstract:</em><br />
The atmospheric delivery of soluble Fe to the ocean is an important process contributing to oceanic primary production and the drawdown of atmospheric CO2. Combustion influenced air masses carry highly soluble Fe, but the reasons for this increased solubility remain unclear despite the importance to global carbon cycling. Acidic organic matter (OM) components (e.g., -COOH groups) can complex with trace metals, yet no study to date has investigated the comprehensive molecular characteristics of aerosol OM for their role as a determinant of Fe solubility.</p>
<p>In this project, researchers at Old Dominion University will study the relationship between the molecular characteristics of marine aerosol water soluble OM (WSOM) and Fe solubility. Marine particulate aerosols collected during GEOTRACES cruises will be examined to identify WSOM characteristics that may play a role in delivering soluble and bioavailable Fe to the N. Atlantic Ocean. Aerosol WSOM will be characterized using advanced molecular and chemometric techniques to test whether:<br />
(1) continental combustion-influenced aerosol samples show molecular characteristics unique from those of continental dust influenced samples, having characteristics consistent with higher contributions from OM with acidic functional group;<br />
(2) aerosol WSOM examined along a gradient of Fe solubility show concurrent changes in the relative magnitude of highly oxygenated compounds and contributions from acidic functional groups; and<br />
(3) 2D HMBC NMR reveal unique components in composite continental combustion influenced samples relative to marine and dust-influenced samples, and these unique components include OM with carboxyl functional groups that can bind Fe.</p>
<p>This project will be the first of its kind to extensively examine WSOM molecular characteristics and Fe solubility on concurrently collected aerosol samples. The results will be useful for understanding Fe distributions and biogeochemical cycling in the ocean. A potentially transformative aspect of this proposal will be the identification of aerosol WSOM molecular components unique to combustion influenced air masses that have the potential to facilitate aerosol Fe solubility.</p>
<p>The findings of this project are expected to be highly relevant to oceanic and global biogeochemical cycling of OM and many trace metals that form organic complexes. Combustion-influenced OM associations may help explain patterns in the global oceanic distribution of other trace metals and provide key insights into oceanic processes (e.g., primary production, biological pump).</p>
GEOTRACES Aerosol OM
largerWorkCitation
project
eng; USA
oceans
Subtropical northern Atlantic Ocean
2010-01-01
2011-12-31
From projects that focused on the following 2 locations: 1. Subtropical western and eastern North Atlantic Ocean (GA03) 2. 2010 and 2011 US GEOTRACES North Atlantic Transect cruises
0
BCO-DMO catalogue of parameters from m/z and peak intensity data for the molecular formulas assigned to aerosol water soluble organic matter samples run by ESI FTICR MS from R/V Knorr GEOTRACES cruises KN199-04 and KN204-01 in the Subtropical northern Atlantic Ocean in 2010 and 2011
Biological and Chemical Oceanography Data Management Office (BCO-DMO)
Unavailable
508-289-2009
WHOI MS#36
Woods Hole
MA
02543
USA
info@bco-dmo.org
http://www.bco-dmo.org
Monday - Friday 8:00am - 5:00pm
For questions regarding this resource, please contact BCO-DMO via the email address provided.
pointOfContact
http://lod.bco-dmo.org/id/dataset-parameter/652693.rdf
Name: cruise_id
Units: unitless
Description: <p>Cruise identifer</p>
http://lod.bco-dmo.org/id/dataset-parameter/652694.rdf
Name: sample_GEOTRC
Units: unitless
Description: <p>GEOTRACES sample number</p>
http://lod.bco-dmo.org/id/dataset-parameter/652695.rdf
Name: event_GEOTRC
Units: unitless
Description: <p>GEOTRACES event number; added from the BCO-DMO GEOTRACES NAT master events file.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652696.rdf
Name: station
Units: unitless
Description: <p>Station number; added from the BCO-DMO GEOTRACES NAT master events file.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652697.rdf
Name: filter_size
Units: inches
Description: <p>Filter size. Whatman QMA filters are typically sold as 8"x10" sheets in the U.S.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652698.rdf
Name: filter_type
Units: unitless
Description: <p>Filter type</p>
http://lod.bco-dmo.org/id/dataset-parameter/652699.rdf
Name: ISO_DateTime_UTC_Start
Units: unitless
Description: <p>Date and time, formatted to ISO8601 standard, at the start of the sampling event. Format: YYYY-mm-ddTHH:MM:SS.xx</p>
http://lod.bco-dmo.org/id/dataset-parameter/652700.rdf
Name: lat_start
Units: decimal degrees
Description: <p>Latitude at the start of the sampling event.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652701.rdf
Name: lon_start
Units: decimal degrees
Description: <p>Longitude at the start of the sampling event.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652702.rdf
Name: ISO_DateTime_UTC_End
Units: unitless
Description: <p>Date and time, formatted to ISO8601 standard, at the end of the sampling event. Format: YYYY-mm-ddTHH:MM:SS.xx</p>
http://lod.bco-dmo.org/id/dataset-parameter/652703.rdf
Name: lat_end
Units: decimal degrees
Description: <p>Latitude at the end of the sampling event.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652704.rdf
Name: lon_end
Units: decimal degrees
Description: <p>Longitude at the end of the sampling event.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652705.rdf
Name: run_time
Units: hours
Description: <p>Run time in hours</p>
http://lod.bco-dmo.org/id/dataset-parameter/652706.rdf
Name: flow_rate
Units: cubic meters per minute (m3 min-1)
Description: <p>Sampling rate</p>
http://lod.bco-dmo.org/id/dataset-parameter/652707.rdf
Name: total
Units: cubic meters (m3)
Description: <p>Total sample size</p>
http://lod.bco-dmo.org/id/dataset-parameter/652708.rdf
Name: m_to_z
Units: dimensionless
Description: <p>The measured m/z of the peak of interest. (The m refers to the molecular or atomic mass number and z to the charge number of the ion.)</p>
http://lod.bco-dmo.org/id/dataset-parameter/652709.rdf
Name: intensity
Units: ?
Description: <p>Peak intensity; represents a measure of the relative response for each given peak.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652710.rdf
Name: C
Units: unitless
Description: <p>The number of each element, C, in the assigned molecular formula of the detected singly, negatively, charged ion.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652711.rdf
Name: H
Units: unitless
Description: <p>The number of each element, H, in the assigned molecular formula of the detected singly, negatively, charged ion.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652712.rdf
Name: H_1
Units: unitless
Description: <p>H+1. Give the number of H in the neutral molecule.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652713.rdf
Name: N
Units: unitless
Description: <p>The number of each element, N, in the assigned molecular formula of the detected singly, negatively, charged ion.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652714.rdf
Name: O
Units: unitless
Description: <p>The number of each element, O, in the assigned molecular formula of the detected singly, negatively, charged ion.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652715.rdf
Name: S
Units: unitless
Description: <p>The number of each element, S, in the assigned molecular formula of the detected singly, negatively, charged ion.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652716.rdf
Name: P
Units: unitless
Description: <p>The number of each element, P, in the assigned molecular formula of the detected singly, negatively, charged ion.</p>
http://lod.bco-dmo.org/id/dataset-parameter/652717.rdf
Name: exact_mass
Units: ?
Description: <p>The mass of the assigned molecular formula.</p>
GB/NERC/BODC > British Oceanographic Data Centre, Natural Environment Research Council, United Kingdom
Biological and Chemical Oceanography Data Management Office (BCO-DMO)
Unavailable
508-289-2009
WHOI MS#36
Woods Hole
MA
02543
USA
info@bco-dmo.org
http://www.bco-dmo.org
Monday - Friday 8:00am - 5:00pm
For questions regarding this resource, please contact BCO-DMO via the email address provided.
pointOfContact
15198963
https://datadocs.bco-dmo.org/file/B11vMlJfAq341z/GT10-11_Aerosol_FTICR_MS.csv
GT10-11_Aerosol_FTICR_MS.csv
Primary data file for dataset ID 652668
download
https://osprey.bco-dmo.org/dataset/652668/data/download
download
onLine
dataset
<p>Wozniak et al. (2014) and Gurganus et al. (2015) detail the sampling and analytical methodology for these data. The full citations are listed below. Details for the aerosol sampling can also be found in Wozniak et al. (2013).</p>
<p>The analytical details from Wozniak et al. (2014) are as follows:<br />
Aerosol WSOM (10 mL) was solid-phase extracted using a styrene divinyl benzene polymer (PPL, Varian) cartridges following published procedures (e.g., Dittmar et al., 2008; Mitra et al., 2013). The PPL cartridge was rinsed with two cartridge volumes of LC–MS grade methanol and acidified Milli-Q water before the pre-filtered and acidified aerosol WSOM was loaded onto the cartridge. The relatively hydrophobic dissolved OM (DOM) is retained on the PPL cartridge while highly hydrophilic WSOM and salts (which would otherwise compete with the aerosol WSOM for charge during ESI) pass through the cartridge. The cartridge was then rinsed with 0.01 M HCl to ensure complete removal of salts, dried under a stream of ultrapure nitrogen, and eluted with one cartridge volume (~3 mL) of methanol. Though previous studies have added ammonium hydroxide prior to ESI in order to increase ionization, tests showed that higher quality spectra (more organic matter peaks) were obtained without the addition of base, and samples were infused to the ESI in methanol alone. Samples were continuously infused into an Apollo II ESI ion source of a Bruker Daltonics 12 T Apex Qe FTICR, housed at ODU’s COSMIC facility. Samples were introduced by a syringe pump at 120 uL h<sup>-1</sup>. All samples were analyzed in negative ion mode; ions were accumulated in a hexapole for 0.5 s before being transferred to the ICR cell, where 300 transients were co-added. The summed free induction decay signal was zero-filled once and sinebell apodized prior to fast Fourier transformation and magnitude calculation using the Bruker Daltonics Data Analysis software.</p>
Specified by the Principal Investigator(s)
<p>The data were processed as described in Wozniak et al. (2014):<br />
All mass spectra were externally calibrated with a polyethylene glycol standard and internally calibrated with naturally occurring fatty acids and other homologous series present within the sample (Sleighter and Hatcher, 2008). A molecular formula calculator (Molecular Formula Calc v. 1.0 ©NHMFL, 1998) generated molecular formulas using carbon (<sup>12</sup>C<sub>8–50</sub>), hydrogen (<sup>1</sup>H<sub>8–100</sub>), oxygen (<sup>16</sup>O<sub>1–30</sub>), nitrogen (<sup>14</sup>N<sub>0–5</sub>), sulfur (<sup>32</sup>S<sub>0–2</sub>), and phosphorous (<sup>31</sup>P<sub>0–2</sub>). Peaks identified in process blanks (PPL extract of QMA filter blank WSOM) were subtracted from the sample peak list prior to formula assignment. Only m/z values in the range of 200-800 with a signal to noise ratio above 3 were used for molecular formula assignments. The mean mass resolution for all samples over that mass range was 560,000.</p>
<p>Constraints corresponding to the standard range of atomic composition for natural organic matter were applied during formula assignment following previous work (Stubbins et al., 2010; Wozniak et al., 2008): (1) O/C ≤ 1.2; (2) 0.3 ≤ H/C ≤ 2.25; (3) N/C ≤ 0.5; (4) S/C ≤ 0.2; (5) P/C ≤ 0.2; (6) DBE ≥ 0 and an integer value. The term DBE is the number of double bond equivalents, which is the number of double bonds and rings in a formula (e.g., Hockaday et al., 2006). The measured m/z values and assigned formula calculated exact masses all agreed within the maximum allowed error of 1.0 ppm, and &gt;90% of formulas were within 0.5 ppm. An unequivocal formula is found for m/z values below 450, but above this, multiple formulas may match the measured m/z value. In order to ensure a unique formula per peak, additional constraints are placed on the proportion of heteroatoms using the following criteria (Kujawinski et al., 2009): 1) each formula should have numbers of N and S atoms that are each fewer than the number of oxygen atoms, and 2) the sum of the N and S atoms should be the lowest possible.</p>
<p>The spectral magnitude for a given peak results from a combination of the concentrations of the isomeric compounds representing a given molecular formula in the actual WSOM, how ionizable those compounds are using ESI, and the FTICR MS analytical window. ESI FTICR MS is thus not a purely quantitative technique.</p>
Specified by the Principal Investigator(s)
- Modified parameter names to conform with BCO-DMO naming conventions;
- merged FTICR data with sample information;
- added cruise id, event numbers, and station numbers from BCO-DMO GEOTRACES NAT master event file;
- replaced missing data with 'nd';
- converted date-time fields to ISO format;
- changed longitude values to negative.
Specified by BCO-DMO Data Managers
asNeeded
7.x-1.1
Biological and Chemical Oceanography Data Management Office (BCO-DMO)
Unavailable
508-289-2009
WHOI MS#36
Woods Hole
MA
02543
USA
info@bco-dmo.org
http://www.bco-dmo.org
Monday - Friday 8:00am - 5:00pm
For questions regarding this resource, please contact BCO-DMO via the email address provided.
pointOfContact
PI Supplied Instrument Name: Instrument Name: Aerosol Sampler Instrument Short Name: Instrument Description: A device that collects a sample of aerosol (dry particles or liquid droplets) from the atmosphere. Community Standard Description: http://vocab.nerc.ac.uk/collection/L05/current/13/
Bruker Daltonics 12 T Apex Qe FTICR
Bruker Daltonics 12 T Apex Qe FTICR
PI Supplied Instrument Name: Bruker Daltonics 12 T Apex Qe FTICR PI Supplied Instrument Description:Samples were continuously infused into an Apollo II ESI ion source of a Bruker Daltonics 12 T Apex Qe FTICR, housed at ODU's COSMIC facility. Instrument Name: Fourier Transform Ion Cyclotron Resonance Mass Spectrometer Instrument Short Name:FTICR MS Instrument Description: In Fourier Transform Ion Cyclotron Resonance Mass Spectrometry, the mass-to-charge ratio (m/z) of an ion is experimentally determined by measuring the frequency at which the ion processes in a magnetic field. These frequencies, which are typically in the 100 KHz to MHz regime, can be measured with modern electronics making it possible to determine the mass of an ion to within +/- 0.000005 amu or 5 ppm.
Cruise: KN199-04
KN199-04
R/V Knorr
Community Standard Description
International Council for the Exploration of the Sea
R/V Knorr
vessel
KN199-04
William J. Jenkins
Woods Hole Oceanographic Institution
http://bcodata.whoi.edu/US_GEOTRACES/AtlanticSection/Cruise_Report_for_Knorr_199_Final_v3.pdf
Report describing KN199-04
Cruise: KN204-01
KN204-01
R/V Knorr
Community Standard Description
International Council for the Exploration of the Sea
R/V Knorr
vessel
KN204-01
Edward A. Boyle
Massachusetts Institute of Technology
http://bcodata.whoi.edu/US_GEOTRACES/AtlanticSection/STS_Prelim_GT11_Doc.pdf
Report describing KN204-01
R/V Knorr
Community Standard Description
International Council for the Exploration of the Sea
R/V Knorr
vessel