Journal
ENVIRONMENTAL SCIENCE & TECHNOLOGY
Volume 45, Issue 7, Pages 2878-2886Publisher
AMER CHEMICAL SOC
DOI: 10.1021/es102180a
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Funding
- German Research Foundation (DFG) [534/4]
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Defined, quartz-diluted mixtures of sulfur (S) compounds with different oxidation state (OS) were analyzed by K-edge XANES spectroscopy using linear combination fitting (LCF) and spectrum deconvolution by fitting several Gaussian and arctangent functions (GCF). Additionally, for different soils the S speciation as calculated by both methods was compared with results of a wet-chemical S speciation. For mixtures of FeS, L-cysteine, and Na2SO4, the S speciation was recovered with satisfactory accuracy and Precision by both methods at the 2 and 0.2 mg S g(-1) level. For CCP, white-line peaks must be normalized with respect to their OS-specific absorption cross-section. LCF must be conducted with dilute reference compounds to avoid self-absorption effects. For mixtures of FeS, FeS2, S degrees, and L-cysteine, both procedures showed poor accuracy. For the soils, similar percentages of reduced inorganic S, organic S, and sulfate were calculated by LCF, GCF, and wet chemical S speciation. GCF allows a fair estimation of S species groups with different OS (inorganic reduced S, organic reduced S, organic intermediate S, oxidized S) in soils without standards. If dilute standards of all S compounds assumed to be present in a sample are available, LCF is more objective and allows a more detailed S speciation.
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