Direct estimation of dissolved organic carbon using synchronous fluorescence and independent component analysis (ICA): advantages of a multivariate calibration.

Abstract

Dissolved organic carbon (DOC) is frequently used as a diagnostic parameter for the identification of environmental contamination in aqueous systems. Since this organic matter is evolving and decaying over time. If samples are collected under environmental conditions, some sample stabilization process is needed until the corresponding analysis can be made. This may affect the analysis results. This problem can be avoided using the direct determination of DOC. We report a study using in situ synchronous fluorescence spectra, with independent component analysis to retrieve relevant major spectral contributions and their respective component contributions, for the direct determination of DOC. Fluorescence spectroscopy is a very powerful and sensitive technique to evaluate vestigial organic matter dissolved in water and is thus suited for the analytical task of direct monitoring of dissolved organic matter in water, thus avoiding the need for the stabilization step. We also report the development of an accurate calibration model for dissolved organic carbon determinations using environmental samples of humic and fulvic acids. The method described opens the opportunity for a fast, in locus, DOC estimation in environmental or other field studies using a portable fluorescence spectrometer. This combines the benefits of the use of fresh samples, without the need of stabilizers, and also allows the interpretation of various additional spectral contributions based on their respective estimated properties. We show how independent component analysis may be used to describe tyrosine, tryptophan, humic acid and fulvic acid spectra and, thus, to retrieve the respective individual component contribution to the DOC.