EMERGE 2016: Peatland Metabolite Profiles from FT-ICR Mass Spectrometry

A 2016 collection of water-soluble metabolite profiles from peat samples, analyzed using a 12 Tesla Bruker FT-ICR mass spectrometer at the Pacific Northwest National Laboratory. The dataset includes elemental composition, biochemical class assignments, and various chemical property ratios for compounds. It was created by Viviana Freire Zapata from the University of Arizona.

Use Cases

• Classifying organic compounds into biochemical categories based on O:C and H:C ratios.
• Analyzing the chemical diversity of peatland metabolites using metrics like Double Bond Equivalents (DBE) and Aromaticity Index (AI).
• Estimating the thermodynamic properties of environmental metabolites using calculated Nominal Oxidation State of Carbon (NOSC) and Gibbs Free Energy (GFE).
• Comparing relative metabolite abundances across different peat samples using normalized peak intensities.

Strengths

• Mass spectrometry data has high mass accuracy (< 1 ppm) and resolution (~240K at 341 m/z).
• Includes multiple derived chemical property columns such as O:C ratios, H:C ratios, NOSC, and GFE for analysis.
• Sample processing followed a detailed, documented protocol including solid phase extraction for purification.

Limitations

• Row count and overall dataset scale are unknown, which may limit suitability assessment.
• Column-level documentation is absent for many fields; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

University of Arizona, Pacific Northwest National Laboratory (PNNL)

Collection Method

Metabolites were extracted from peat, purified via solid phase extraction, and analyzed by direct injection FT-ICR mass spectrometry.

Time Range

2016