The molecular fingerprint of fluorescent natural organic matter offers insight into biogeochemical sources and diagenetic state

Urban Wünsch*, Evrim Acar, Boris Peter Koch, Kathleen Murphy, Philippe Schmitt-Kopplin, Colin Andrew Stedmon

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Investigating the biogeochemistry of dissolved organic matter (DOM) requires the synthesis of data from several complementary analytical techniques. In contrast to subjective post-hoc correlation analysis, a robust integration requires data fusion, capable of simultaneously decomposing data from multiple instruments while identifying linked and unrelated signals. Here, Advanced Coupled Matrix and Tensor Factorization (ACMTF) was used to identify the molecular fingerprint of DOM fluorescence fractions in Arctic fjords. ACMTF explained 99.84 % of the variability with six fully shared components. Individual molecular formulas were linked to multiple fluorescence components and vice versa. Molecular fingerprints differed in diversity and oceanographic patterns, suggesting a link to the biogeochemical sources and diagenetic state of DOM. The fingerprints obtained through ACMTF were more specific compared to traditional correlation analysis and yielded greater compositional insight. Multivariate data fusion aligns extremely complex, heterogeneous DOM datasets, and thus facilitates a more holistic understanding of DOM biogeochemistry.
Original languageEnglish
JournalAnalytical chemistry
Volume90
Issue number24
Pages (from-to)14188–14197
ISSN0003-2700
DOIs
Publication statusPublished - 2018

Cite this

Wünsch, Urban ; Acar, Evrim ; Koch, Boris Peter ; Murphy, Kathleen ; Schmitt-Kopplin, Philippe ; Stedmon, Colin Andrew. / The molecular fingerprint of fluorescent natural organic matter offers insight into biogeochemical sources and diagenetic state. In: Analytical chemistry. 2018 ; Vol. 90, No. 24. pp. 14188–14197.
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title = "The molecular fingerprint of fluorescent natural organic matter offers insight into biogeochemical sources and diagenetic state",
abstract = "Investigating the biogeochemistry of dissolved organic matter (DOM) requires the synthesis of data from several complementary analytical techniques. In contrast to subjective post-hoc correlation analysis, a robust integration requires data fusion, capable of simultaneously decomposing data from multiple instruments while identifying linked and unrelated signals. Here, Advanced Coupled Matrix and Tensor Factorization (ACMTF) was used to identify the molecular fingerprint of DOM fluorescence fractions in Arctic fjords. ACMTF explained 99.84 {\%} of the variability with six fully shared components. Individual molecular formulas were linked to multiple fluorescence components and vice versa. Molecular fingerprints differed in diversity and oceanographic patterns, suggesting a link to the biogeochemical sources and diagenetic state of DOM. The fingerprints obtained through ACMTF were more specific compared to traditional correlation analysis and yielded greater compositional insight. Multivariate data fusion aligns extremely complex, heterogeneous DOM datasets, and thus facilitates a more holistic understanding of DOM biogeochemistry.",
author = "Urban W{\"u}nsch and Evrim Acar and Koch, {Boris Peter} and Kathleen Murphy and Philippe Schmitt-Kopplin and Stedmon, {Colin Andrew}",
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journal = "Analytical Chemistry",
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The molecular fingerprint of fluorescent natural organic matter offers insight into biogeochemical sources and diagenetic state. / Wünsch, Urban; Acar, Evrim; Koch, Boris Peter; Murphy, Kathleen; Schmitt-Kopplin, Philippe; Stedmon, Colin Andrew.

In: Analytical chemistry, Vol. 90, No. 24, 2018, p. 14188–14197.

Research output: Contribution to journalJournal articleResearchpeer-review

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T1 - The molecular fingerprint of fluorescent natural organic matter offers insight into biogeochemical sources and diagenetic state

AU - Wünsch, Urban

AU - Acar, Evrim

AU - Koch, Boris Peter

AU - Murphy, Kathleen

AU - Schmitt-Kopplin, Philippe

AU - Stedmon, Colin Andrew

PY - 2018

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N2 - Investigating the biogeochemistry of dissolved organic matter (DOM) requires the synthesis of data from several complementary analytical techniques. In contrast to subjective post-hoc correlation analysis, a robust integration requires data fusion, capable of simultaneously decomposing data from multiple instruments while identifying linked and unrelated signals. Here, Advanced Coupled Matrix and Tensor Factorization (ACMTF) was used to identify the molecular fingerprint of DOM fluorescence fractions in Arctic fjords. ACMTF explained 99.84 % of the variability with six fully shared components. Individual molecular formulas were linked to multiple fluorescence components and vice versa. Molecular fingerprints differed in diversity and oceanographic patterns, suggesting a link to the biogeochemical sources and diagenetic state of DOM. The fingerprints obtained through ACMTF were more specific compared to traditional correlation analysis and yielded greater compositional insight. Multivariate data fusion aligns extremely complex, heterogeneous DOM datasets, and thus facilitates a more holistic understanding of DOM biogeochemistry.

AB - Investigating the biogeochemistry of dissolved organic matter (DOM) requires the synthesis of data from several complementary analytical techniques. In contrast to subjective post-hoc correlation analysis, a robust integration requires data fusion, capable of simultaneously decomposing data from multiple instruments while identifying linked and unrelated signals. Here, Advanced Coupled Matrix and Tensor Factorization (ACMTF) was used to identify the molecular fingerprint of DOM fluorescence fractions in Arctic fjords. ACMTF explained 99.84 % of the variability with six fully shared components. Individual molecular formulas were linked to multiple fluorescence components and vice versa. Molecular fingerprints differed in diversity and oceanographic patterns, suggesting a link to the biogeochemical sources and diagenetic state of DOM. The fingerprints obtained through ACMTF were more specific compared to traditional correlation analysis and yielded greater compositional insight. Multivariate data fusion aligns extremely complex, heterogeneous DOM datasets, and thus facilitates a more holistic understanding of DOM biogeochemistry.

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DO - 10.1021/acs.analchem.8b02863

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SN - 0003-2700

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