SPRUCE Advanced Molecular Techniques Provide a Rigorous Method for Characterizing Organic Matter Quality in Complex Systems: Supporting Data

Description

This dataset contains Fourier transform ion cyclotron resonance mass spectrometry-based measurements (FTICRMS), gas chromatography, and liquid chromatography data from the Spruce and Peatland Responses Under Changing Environments (SPRUCE) experimental site within the Marcell Experimental Forest in northern Minnesota, USA from 2011 to 2016. Measurement results demonstrate that optical characterization of peatland dissolved organic matter (DOM) may not fully capture classically identified chemical characteristics and may, therefore, not be the best measure of organic matter quality. Analyses show poor regression fits between optical characteristics and Fourier transform ion cyclotron resonance mass spectrometry-based measurements (FTICRMS). 

These data were used in Wilson and Tfaily (2018) and files are organized by which figure they were used to produce. Data underlying those regression analyses, as shown in Figures 1a and 1b of Wilson and Tfaily (2018), are provided in data files ds01 and ds02, respectively.

ds01: Optically-derived specific ultraviolet absorbance method at 254 nm (SUVA₂₅₄) values and Fourier transform ion cyclotron resonance mass spectrometry (FTICRMS) -derived double bond equivalences.

ds02: Optically-derived spectral slopes and FTICRMS-derived average molecular weights.

Results of analyses of a representative sample by FTICRMS and additional analytical techniques provide a broader picture of the compounds occurring in peatland dissolved organic matter (DOM) as shown in Figure 2 of Wilson and Tfaily (2018). The data underlying Figure 2 in are provided in data files ds03-ds07, organized by the respective analytical technique used to generate the data.

ds03: Nitrogen containing compounds identified via FTICRMS.

ds04: Compounds identified via FTICRMS which did not have nitrogen.

ds05: Nuclear magnetic resonance (NMR) results.

ds06: Gas chromatography mass spectrometry (GCMS) results.

ds07: Liquid chromatography mass spectrometry (LCMS) results.

This dataset contains seven data files in comma-separate values (*.csv) format. Additional metadata are provided: seven data dictionaries and a file-level metadata file in comma-separate values (.csv) format and a user guide in PDF (*.pdf) format.

Citation

This dataset is available for download at ESS-DIVE, please visit the DOI link in the citation below for access.

Wilson, RM, and MM Tfaily. 2018. SPRUCE Advanced Molecular Techniques Provide a Rigorous Method for Characterizing Organic Matter Quality in Complex Systems: Supporting Data. ORNL Terrestrial Ecosystem Science SFA, ESS-DIVE repository. Dataset. https://doi.org/10.25581/spruce.050/1431334

Posted

Thursday, April 5, 2018

SPRUCE ID: spruce.050

Public