Advanced Residuals Analysis for Determining the Number of PARAFAC Components in Dissolved Organic Matter
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 analys...
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Online Access: | http://dx.doi.org/10.1177/0003702815620546 https://journals.sagepub.com/doi/pdf/10.1177/0003702815620546 https://journals.sagepub.com/doi/full-xml/10.1177/0003702815620546 |
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crsagepubl:10.1177/0003702815620546 2024-09-30T14:38:16+00:00 Advanced Residuals Analysis for Determining the Number of PARAFAC Components in Dissolved Organic Matter Cuss, Chad W. Guéguen, Céline Andersson, Per Porcelli, Don Maximov, Trofim Kutscher, Liselott 2016 http://dx.doi.org/10.1177/0003702815620546 https://journals.sagepub.com/doi/pdf/10.1177/0003702815620546 https://journals.sagepub.com/doi/full-xml/10.1177/0003702815620546 en eng SAGE Publications https://journals.sagepub.com/page/policies/text-and-data-mining-license Applied Spectroscopy volume 70, issue 2, page 334-346 ISSN 0003-7028 1943-3530 journal-article 2016 crsagepubl https://doi.org/10.1177/0003702815620546 2024-09-10T04:26:55Z 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 ± 0.9%, and from 51.7 ± 1.4 to 92.9 ± 0.0% for whole leachates. Model overfitting was assessed by considering the correlations between components, and their distributions amongst samples. Advanced residuals analysis improved the ability of PARAFAC to resolve the variation in DOM fluorescence, and presents an enhanced validation approach for assessing the number of components that can be used to supplement the potentially misleading results of split-half analysis. Article in Journal/Newspaper lena river SAGE Publications Applied Spectroscopy 70 2 334 346 |
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English |
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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 ± 0.9%, and from 51.7 ± 1.4 to 92.9 ± 0.0% for whole leachates. Model overfitting was assessed by considering the correlations between components, and their distributions amongst samples. Advanced residuals analysis improved the ability of PARAFAC to resolve the variation in DOM fluorescence, and presents an enhanced validation approach for assessing the number of components that can be used to supplement the potentially misleading results of split-half analysis. |
format |
Article in Journal/Newspaper |
author |
Cuss, Chad W. Guéguen, Céline Andersson, Per Porcelli, Don Maximov, Trofim Kutscher, Liselott |
spellingShingle |
Cuss, Chad W. Guéguen, Céline Andersson, Per Porcelli, Don Maximov, Trofim Kutscher, Liselott Advanced Residuals Analysis for Determining the Number of PARAFAC Components in Dissolved Organic Matter |
author_facet |
Cuss, Chad W. Guéguen, Céline Andersson, Per Porcelli, Don Maximov, Trofim Kutscher, Liselott |
author_sort |
Cuss, Chad W. |
title |
Advanced Residuals Analysis for Determining the Number of PARAFAC Components in Dissolved Organic Matter |
title_short |
Advanced Residuals Analysis for Determining the Number of PARAFAC Components in Dissolved Organic Matter |
title_full |
Advanced Residuals Analysis for Determining the Number of PARAFAC Components in Dissolved Organic Matter |
title_fullStr |
Advanced Residuals Analysis for Determining the Number of PARAFAC Components in Dissolved Organic Matter |
title_full_unstemmed |
Advanced Residuals Analysis for Determining the Number of PARAFAC Components in Dissolved Organic Matter |
title_sort |
advanced residuals analysis for determining the number of parafac components in dissolved organic matter |
publisher |
SAGE Publications |
publishDate |
2016 |
url |
http://dx.doi.org/10.1177/0003702815620546 https://journals.sagepub.com/doi/pdf/10.1177/0003702815620546 https://journals.sagepub.com/doi/full-xml/10.1177/0003702815620546 |
genre |
lena river |
genre_facet |
lena river |
op_source |
Applied Spectroscopy volume 70, issue 2, page 334-346 ISSN 0003-7028 1943-3530 |
op_rights |
https://journals.sagepub.com/page/policies/text-and-data-mining-license |
op_doi |
https://doi.org/10.1177/0003702815620546 |
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Applied Spectroscopy |
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70 |
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2 |
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334 |
op_container_end_page |
346 |
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1811640954459783168 |