Dataset: SIMCO Pilot Study: FTICRMS spectra

Name: Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) data from seasonal collections, Doboy Sound, Sapelo Island, GA, 2012 and 2013
Published: 2016-10-26
Keywords: oceans

Cite This Dataset

Project:

High Resolution Linkages Between DOC Turnover and Bacterioplankton in a Coastal Ocean (SIMCO)

Principal Investigator:

Mary Ann Moran (University of Georgia, UGA)

Co-Principal Investigator:

Patricia M. Medeiros (University of Georgia, UGA)

BCO-DMO Data Manager:

Nancy Copley (Woods Hole Oceanographic Institution, WHOI BCO-DMO)

Version Date:

2016-10-26

Restricted:

Validated:

Yes

Current State:

Final no updates expected

Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS) data from seasonal collections, Doboy Sound, Sapelo Island, GA, 2012 and 2013

Expand/Collapse All

Description

Field collected DOC from estuarine waters near Sapelo Island, GA in 2012 and 2013 was analyzed for chemical composition. Analysis of the dissolved organic matter pool retrieved by solid phase extraction (PPL resin) was analyzed to determine chemical formulas (by Fourier transform ion cyclotron resonance mass spectrometry, FT-ICR MS).

Methods & Sampling

DOM was collected in Doboy Sound off the southeastern U.S. in November 2012, May 2013 and September 2013. At least 3 replicates were collected for each sample. Immediately after collection, samples were filtered (using 0.7 μm Whatman GF/F filters pre-combusted at 450°C for 5 h and pre-washed 0.2 μm Pall Supor membrane filters), and aliquots were stored frozen for DOC analysis. Filtrates were acidified to pH 2, and DOM was isolated using solid phase extraction (SPE) cartridges (Agilent Bond Elut PPL) as in Dittmar et al. (2008).

DOC concentrations from water samples and extracts (i.e., dried and resuspended in ultrapure water) were measured with a Shimadzu TOC-VCPH analyzer. SPE efficiency across all samples was 75±7% of the DOC.

Bulk delta-13C ratios of extracted DOC (SPE-DOC) were measured with a Finnigan MAT 251 isotope ratio mass spectrometer after complete drying. Precision and accuracy was better than 1 ppt, and procedural blanks did not yield detectable amounts of carbon isotopes. The molecular composition of the DOM extracts (15 mg C L-1 in 1:1 methanol/water) was analyzed using a 15T Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR MS; Bruker Daltonics) with electrospray ionization (negative mode) as in Seidel et al. (2014).

Data Processing Description

References:

Dittmar, T., Boris Koch, Norbert Hertkorn, and Gerhard Kattner. 2008. A simple and efficient method for the solid-phase extraction of dissolved organic matter (SPE-DOM) from seawaterLimnol. Oceanogr.: Methods 6, 2008, 230-235

Medeiros, P. M., M. Seidel, T. Dittmar, W. B. Whitman, and M. A. Moran (2015), Drought-induced variability in dissolved organic matter composition in a marshdominated estuary, Geophys. Res. Lett., 42, 6446–6453, doi:10.1002/ 2015GL064653.

Seidel, M., Melanie Beck, Thomas Riedel, Hannelore Waska, I G.N.A. Suryaputra, d, Bernhard Schnetger, Jutta Niggemann, Meinhard Simonc, Thorsten Dittmar. 2014. Biogeochemistry of dissolved organic matter in an anoxic intertidal creek bank. Geochimica et Cosmochimica Acta 140:418-434. http://dx.doi.org/10.1016/j.gca.2014.05.038

BCO-DMO Processing:
- added conventional header with dataset name, PI name, version date
- column names reformatted to comply with BCO-DMO standards
- replaced spaces with underscores

Data Files

File
FTICRMS.csv (Comma Separated Values (.csv), 370.60 KB) MD5:ac2623b6c6f089ae6bab446b989acc9f Primary data file for dataset ID 661899

More Information about this dataset

Funding Sources

Funding Source	Award Number
NSF Division of Ocean Sciences	OCE-1356010

Deployments

Deployment	Synonyms	Start Date	Platform	Investigator
Moran_Sapelo_2012-14		2012-09-01	Univ_Georgia	Mary Ann Moran (Principal Investigator)	data info

Instruments

Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

Supplied Name: FT-ICR MS (Bruker Daltonics)

Supplied Description:

The molecular composition of the DOM extracts were analyzed

Instrument Type

Generic Name: Fourier Transform Ion Cyclotron Resonance Mass Spectrometer

Acronym: FTICR MS

Generic 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.

Isotope-ratio Mass Spectrometer

Supplied Name: Finnigan MAT 251 isotope ratio mass spectrometer

Supplied Description:

Bulk delta-13C ratios of extracted DOC (SPE-DOC) were measured

Instrument Type

Generic Name: Isotope-ratio Mass Spectrometer

Acronym: IR Mass Spec; IRMS

Community Identifier: http://vocab.nerc.ac.uk/collection/L05/current/LAB16/

Generic Description:

The Isotope-ratio Mass Spectrometer is a particular type of mass spectrometer used to measure the relative abundance of isotopes in a given sample (e.g. VG Prism II Isotope Ratio Mass-Spectrometer).

Shimadzu TOC-V Analyzer

Supplied Name: Shimadzu TOC-VCPH analyzer

Supplied Description:

DOC concentrations measured

Instrument Type

Generic Name: Shimadzu TOC-V Analyzer

Acronym: Shimadzu TOC-V

Community Identifier: http://onto.nerc.ac.uk/CAST/124

Generic Description:

A Shimadzu TOC-V Analyzer measures DOC by high temperature combustion method.

Parameters

Date and time formats are described in python strftime() syntax.

Supplied Name	Supplied description	Supplied Units	Standard Name
mass_to_charge	mass-to-charge ratio (m/z). This is equivalent to the mass of a molecule since charge is 1	Daltons (Da)	mass_to_charge
C	number of carbon atoms in molecule	atoms	element
H	number of hydrogen atoms in molecule	atoms	element
O	number of oxygen atoms in molecule	atoms	element
N	number of nitrogen atoms in molecule	atoms	element
S	number of sulfur atoms in molecule	atoms	element
P	number of phosphorous atoms in molecule	atoms	element
NOV_2012_A	relative abundance of molecule in sample Nov_2012_A	unitless	pcent_composition
NOV_2012_B	relative abundance of molecule in sample Nov_2012_B	unitless	pcent_composition
NOV_2012_C	relative abundance of molecule in sample Nov_2012_C	unitless	pcent_composition
MAY_2013_A	relative abundance of molecule in sample May_2013_A	unitless	pcent_composition
MAY_2013_B	relative abundance of molecule in sample May_2013_B	unitless	pcent_composition
MAY_2013_C	relative abundance of molecule in sample May_2013_C	unitless	pcent_composition
SEP_2013_A	relative abundance of molecule in sample Sep_2013_A	unitless	pcent_composition
SEP_2013_B	relative abundance of molecule in sample Sep_2013_B	unitless	pcent_composition
SEP_2013_C	relative abundance of molecule in sample Sep_2013_C	unitless	pcent_composition

Status message

Database

Contribute Data

Dataset: SIMCO Pilot Study: FTICRMS spectra