title: Influence of the nature of soil organic matter on the sorption behaviour of pentadecane as determined by PLS analysis of mid-infrared DRIFT and solid-state 13C NMR spectra.
abstract: The nature of soil organic matter (SOM) functional groups associated with sorption processes was determined by correlating partitioning coefficients with solid-state (13)C nuclear magnetic resonance (NMR) and diffuse reflectance mid-infrared (DRIFT) spectral features using partial least squares (PLS) regression analysis. Partitioning sorption coefficients for n-pentadecane (n-C(15)) were determined for three alternative models: the Langmuir model, the dual distributed reactive domain model (DRDM) and the Freundlich model, where the latter was found to be the most appropriate. NMR-derived constitutional descriptors did not correlate with Freundlich model parameters. By contrast, PLS analysis revealed the most likely nature of the functional groups in SOM associated with n-C(15) sorption coefficients (K(F)) to be aromatic, possibly porous soil char, rather than aliphatic organic components for the presently investigated soils. High PLS cross-validation correlation suggested that the model was robust for the purpose of characterising the functional group chemistry important for n-C(15) sorption.
authors: Institute of Environmental Biotechnology, Department IFA-Tulln, The University of Natural Resources and Applied Life Sciences, Vienna, Konrad Lorenz Str. 20, Tulln A-3430, Austria.
authors: G A
authors: GA
authors: Clark Ehlers
authors: Sean T
authors: ST
authors: Forrester
authors: Kerstin E
authors: KE
authors: Scherr
authors: Andreas P
authors: AP
authors: Loibner
authors: Les J
authors: LJ
authors: Janik
mesh_terms: D000473:Alkanes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D009930:Organic Chemicals / Q000737:chemistry*; D012989:Soil Pollutants / Q000737:chemistry; D013055:Spectrophotometry, Infrared
chemical_list: D000473:Alkanes; D009930:Organic Chemicals; D012989:Soil Pollutants; C033245:pentadecane