Advanced Residuals Analysis for Determining the Number of PARAFAC Components in Dissolved Organic Matter

Applied Spectroscopy
C W CussLiselott Kutscher

Abstract

Parallel factor analysis (PARAFAC) has facilitated an explosion in research connecting the fluorescence properties of dissolved organic matter (DOM) to its functions and biogeochemical cycling in natural and engineered systems. However, the validation of robust PARAFAC models using split-half analysis requires an oft unrealistically large number (hundreds to thousands) of excitation-emission matrices (EEMs), and models with too few components may not adequately describe differences between DOM. This study used self-organizing maps (SOM) and comparing changes in residuals with the effects of adding components to estimate the number of PARAFAC components in DOM from two data sets: MS (110 EEMs from nine leaf leachates and headwaters) and LR (64 EEMs from the Lena River). Clustering by SOM demonstrated that peaks clearly persisted in model residuals after validation by split-half analysis. Plotting the changes to residuals was an effective method for visualizing the removal of fluorophore-like fluorescence caused by increasing the number of PARAFAC components. Extracting additional PARAFAC components via residuals analysis increased the proportion of correctly identified size-fractionated leaf leachates from 56.0 ± 0.8 to 75.2 ± 0...Continue Reading

References

Mar 9, 2007·Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society for Photobiology·R G ZeppB Sulzberger
Dec 17, 2008·Analytica Chimica Acta·Stefan TsakovskiJacek Namiesnik
Jan 1, 2009·Archives of Environmental Contamination and Toxicology·P F M NogueiraM M Nogueira
Aug 15, 2009·Applied Spectroscopy·A J Lawaetz, C A Stedmon
Jul 14, 2010·Water Research·Elfrida M CarsteaDarren Reynolds
Feb 3, 2011·Journal of Environmental Quality·Tamara E C KrausBrian A Bergamaschi
Jun 3, 2011·Environmental Science & Technology·Katherine M H Beggs, R Scott Summers
May 16, 2012·Frontiers in Microbiology·Chad W Cuss, Celine Guéguen

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Methods Mentioned

BETA
size fractionation

Software Mentioned

Weka
PARAFAC
drEEM
EvalModel
Matlab

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