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Independent measurement of biogenic silica in sediments by FTIR spectroscopy and PLS regression

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Abstract

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 (\( {\text{R}}^{ 2}_{\text{cv}} \) = 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.

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Acknowledgments

Funding for the FTIRS research was provided by the Swedish Research Council (VR), FORMAS, and the Kempe Foundation. We are grateful to N. Mantke for assistance during the preparation of pure diatom extracts, Daniela Sprenk for assisting with the FTIRS measurement of samples from the Scotia Sea, as well as J. Karls and V. Wennrich for providing diatom-rich sediments from Lake Yoa and Kieselgur Grube Klieken. We thank two anonymous reviewers for their comments and suggestions, which helped improve this manuscript.

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Author notes

  1. Florian Boxberg

    Present address: MARUM – Center for Marine Environmental Sciences and Faculty of Geosciences, University of Bremen, 28359, Bremen, Germany

Authors and Affiliations

  1. Department of Ecology and Environmental Science, Umeå University, 901 87, Umeå, Sweden

    Carsten Meyer-Jacob, Peter Rosén & Richard Bindler

  2. Institute of Geological Sciences and Oeschger Centre for Climate Change Research, University of Bern, Baltzerstrasse 1+3, 3012, Bern, Switzerland

    Hendrik Vogel

  3. Institute of Geology and Mineralogy, University of Cologne, Zuelpicher Str. 49a, 50674, Cologne, Germany

    Florian Boxberg & Michael E. Weber

Authors
  1. Carsten Meyer-Jacob
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  2. Hendrik Vogel
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  3. Florian Boxberg
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  4. Peter Rosén
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  5. Michael E. Weber
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  6. Richard Bindler
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Correspondence to Carsten Meyer-Jacob.

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Meyer-Jacob, C., Vogel, H., Boxberg, F. et al. Independent measurement of biogenic silica in sediments by FTIR spectroscopy and PLS regression. J Paleolimnol 52, 245–255 (2014). https://doi.org/10.1007/s10933-014-9791-5

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  • DOI: https://doi.org/10.1007/s10933-014-9791-5

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