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Independent measurement of biogenic silica in sediments by FTIR spectroscopy and PLS regression
Umeå University, Faculty of Science and Technology, Department of Ecology and Environmental Sciences.
Institute of Geological Sciences and Oeschger Centre for Climate Change Research, University of Bern.
Institute of Geology and Mineralogy, University of Cologne; MARUM – Center for Marine Environmental Sciences and Faculty of Geosciences, University of Bremen.
Umeå University, Faculty of Science and Technology, Department of Ecology and Environmental Sciences.
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2014 (English)In: Journal of Paleolimnology, ISSN 0921-2728, E-ISSN 1573-0417, Vol. 52, no 3, 245-255 p.Article in journal (Refereed) Published
Abstract [en]

We present an independent calibration model for the determination of biogenic silica (BSi) in sediments, developed from analysis of synthetic sediment mixtures and application of Fourier transform infrared spectroscopy (FTIRS) and partial least squares regression (PLSR) modeling. In contrast to current FTIRS applications for quantifying BSi, this new calibration is independent from conventional wet-chemical techniques and their associated measurement uncertainties. This approach also removes the need for developing internal calibrations between the two methods for individual sediments records. For the independent calibration, we produced six series of different synthetic sediment mixtures using two purified diatom extracts, with one extract mixed with quartz sand, calcite, 60/40 quartz/calcite and two different natural sediments, and a second extract mixed with one of the natural sediments. A total of 306 samples-51 samples per series-yielded BSi contents ranging from 0 to 100 %. The resulting PLSR calibration model between the FTIR spectral information and the defined BSi concentration of the synthetic sediment mixtures exhibits a strong cross-validated correlation ( = 0.97) and a low root-mean square error of cross-validation (RMSECV = 4.7 %). Application of the independent calibration to natural lacustrine and marine sediments yields robust BSi reconstructions. At present, the synthetic mixtures do not include the variation in organic matter that occurs in natural samples, which may explain the somewhat lower prediction accuracy of the calibration model for organic-rich samples.

Place, publisher, year, edition, pages
Springer Netherlands, 2014. Vol. 52, no 3, 245-255 p.
Keyword [en]
biogenic silica, Fourier transform infrared spectroscopy (FTIRS), bioproductivity, silicon cycle, paleoceanography, paleolimnology
National Category
Oceanography, Hydrology, Water Resources
URN: urn:nbn:se:umu:diva-95265DOI: 10.1007/s10933-014-9791-5ISI: 000342338700009OAI: diva2:759787
Available from: 2014-10-31 Created: 2014-10-27 Last updated: 2015-11-19Bibliographically approved
In thesis
1. Infrared spectroscopy as a tool to reconstruct past lake-ecosystem changes: Method development and application in lake-sediment studies
Open this publication in new window or tab >>Infrared spectroscopy as a tool to reconstruct past lake-ecosystem changes: Method development and application in lake-sediment studies
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Natural archives such as lake sediments allow us to assess contemporary ecosystem responses to climate and environmental changes in a long-term context beyond the few decades to at most few centuries covered by monitoring or historical data. To achieve a comprehensive view of the changes preserved in sediment records, multi-proxy studies – ideally in high resolution – are necessary. However, this combination of including a range of analyses and high resolution constrains the amount of material available for analyses and increases the analytical costs. Infrared spectroscopic methods are a cost-efficient alternative to conventional methods because they offer a) a simple sample pre-treatment, b) a rapid measurement time, c) the non- or minimal consumption of sample material, and d) the potential to extract quantitative and qualitative information about organic and inorganic sediment components from a single measurement.

The main objective of this doctoral thesis was twofold. The first part was to further explore the potential of Fourier transform infrared (FTIR) and visible-near infrared (VNIR) spectroscopy in paleolimnological studies as a) an alternative tool to conventional methods for quantifying biogenic silica (bSi) – a common proxy of paleoproductivity in lakes – in sediments and b) as a tool to infer past lake-water total organic carbon (TOC) levels from sediments. In a methodological study, I developed an independent application of FTIR spectroscopy and PLS modeling for determining bSi in sediments by using synthetic sediment mixtures with known bSi content. In contrast to previous models, this model is independent from conventional wet-chemical techniques, which had thus far been used as the calibration reference, and their inherent measurement uncertainties. The second part of the research was to apply these techniques as part of three multi-proxy studies aiming to a) improve our understanding of long-term element cycling in boreal and arctic landscapes in response to climatic and environmental changes, and b) to assess ongoing changes, particularly in lake-water TOC, on a centennial to millennial time scale.

In the first applied study, high-resolution FTIR measurements of the 318-m long sediment record of Lake El’gygytgyn provided a detailed insight into long-term climate variability in the Siberian Arctic over the past 3.6 million years. Highest bSi accumulation occurred during the warm middle Pliocene (3.6-3.3 Ma), followed by a gradual but variable decline, which reflects the first onset of glacial periods and then the finally full establishment of glacial–interglacial cycles during the Quaternary. The second applied study investigated the sediment record of Torneträsk in subarctic northern Sweden also in relation to climate change, but only over the recent post-glacial period (~10 ka). By comparing responses to past climatic and environmental forcings that were recorded in this large-lake system with those recorded in small lakes from its catchment, I determined the significance and magnitude of larger-scale changes across the study region. Three different types of response were identified over the Holocene: i) a gradual response to the early landscape development following deglaciation (~10000-5300 cal yr BP); ii) an abrupt but delayed response following climate cooling during the late Holocene, which occurred c. 1300 cal yr BP – about 1000-2000 years later than in smaller lakes from the area; and iii) an immediate response to the ongoing climate change during the past century. The rapid, recent response in a previously rather insensitive lake-ecosystem emphasizes the unprecedented scale of ongoing climate change in northern Fennoscandia. In the third applied study, VNIR-inferred lake-water TOC concentrations from lakes across central Sweden showed that the ongoing, observed increase in surface water TOC in this region was in fact preceded by a long-term decline beginning already AD 1450-1600. These dynamics coincided with early human land use activities in the form of widespread summer forest grazing and farming that ceased over the past century. The results of this study show the strong impact of past human activities on past as well as ongoing TOC levels in surface waters, which has thus far been underestimated. The research in this thesis demonstrates that infrared spectroscopic methods can be an essential component in high-resolution, multi-proxy studies of past environmental and climate changes.

Place, publisher, year, edition, pages
Umeå: Umeå University, 2015. 25 p.
Fourier transform infrared spectroscopy, visible-near infrared spectroscopy, PLS regression, biogenic silica, climate change, carbon cycling, lake-water quality, geochemistry, paleolimnology, Holocene, Lake El’gygytgyn, Torneträsk
National Category
Earth and Related Environmental Sciences
urn:nbn:se:umu:diva-111629 (URN)978-91-7601-372-4 (ISBN)
Public defence
2015-12-11, KBC-huset, Lilla Hörsalen, KB3A9, Umeå universitet, Umeå, 09:00 (English)
Available from: 2015-11-20 Created: 2015-11-18 Last updated: 2015-12-02Bibliographically approved

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