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Atmospheric Measurement Techniques An interactive open-access journal of the European Geosciences Union
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Discussion papers
https://doi.org/10.5194/amt-2018-70
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/amt-2018-70
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.

Review article 23 Jul 2018

Review article | 23 Jul 2018

Review status
This discussion paper is a preprint. A revision of this manuscript was accepted for the journal Atmospheric Measurement Techniques (AMT) and is expected to appear here in due course.

Atmospheric particulate matter characterization by Fourier Transform Infrared spectroscopy: a review of statistical calibration strategies for carbonaceous aerosol quantification in US measurement networks

Satoshi Takahama1, Ann M. Dillner2, Andrew T. Weakley2, Matteo Reggente1, Charlotte Bürki1, Mária Lbadaoui-Darvas1, Bruno Debus2, Adele Kuzmiakova1,a, and Anthony S. Wexler2,3,4,5,6 Satoshi Takahama et al.
  • 1ENAC/IIE Swiss Federal Institute of Technology Lausanne (EPFL), Lausanne, Switzerland
  • 2Air Quality Research Center, University of California Davis, Davis, CA 95616, USA
  • 3Center for Health and the Environment, University of California, Davis, CA 95616, USA
  • 4Mechanical and Aeronautical Engineering, University of California, Davis, CA 95616, USA
  • 5Civil and Environmental Engineering, University of California, Davis, CA 95616, USA
  • 6Land, Air and Water Resources, University of California, Davis, CA 95616, USA
  • anow at: Stanford University

Abstract. Atmospheric particulate matter (PM) is a complex mixture of many different substances, and requires a suite of instruments for chemical characterization. Fourier Transform Infrared (FT-IR) spectroscopy is a technique that can provide quantification of multiple species provided that accurate calibration models can be constructed to interpret the acquired spectra. In this capacity, FT-IR has enjoyed a long history in monitoring gas-phase constituents in the atmospher and in stack emissions. However, application to PM poses a different set of challenges as the condensed-phase spectrum has broad, overlapping absorption peaks and contributions of scattering to the mid-infrared spectrum. Past approaches have used laboratory standards to build calibration models for prediction of inorganic substances or organic functional groups and predicting their concentration in atmospheric PM mixtures by extrapolation.

In this work, we review recent studies pursuing an alternate strategy, which is to build statistical calibration models for mid- IR spectra of PM using collocated ambient measurements. Focusing on calibrations with organic carbon (OC) and elemental carbon (EC) reported from thermal optical reflectance (TOR), this synthesis serves to consolidate our knowledge for extending FT-IR to provide TOR-equivalent OC and EC measurements to new PM samples when TOR measurements are not available. We summarize methods for model specification, calibration sample selection, and model evaluation for these substances at several sites in two US national monitoring networks: 7 sites in the Interagency Monitoring of PROtected Visual Environments (IMPROVE) network for the year 2011, and 10 sites in the Chemical Speciation Network (CSN) for the year 2013. We then describe application of the model in an operational context for the IMPROVE network for samples collected in 2013 at 6 of the same sites as 2011, and 11 additional sites. In addition to extending the evaluation to samples from a different year and different sites, we describe strategies for error anticipation due to precision and biases from the calibration model to assess model applicability for new spectra a priori. We conclude with a discussion regarding past work and future strategies for recalibration. In addition to targeting numerical accuracy, we encourage model interpretation to facilitate understanding of the underlying structural composition related to operationally-defined quantities of TOR OC and EC from the vibrational modes in mid-IR deemed most informative for calibration. The paper is structured such that the life cycle of a statistical calibration model for FT-IR can be envisioned for any substance with IR-active vibrational modes, and more generally for instruments requiring ambient calibrations.

Satoshi Takahama et al.
Interactive discussion
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Status: closed
AC: Author comment | RC: Referee comment | SC: Short comment | EC: Editor comment
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Interactive discussion
Status: closed
Status: closed
AC: Author comment | RC: Referee comment | SC: Short comment | EC: Editor comment
Printer-friendly Version - Printer-friendly version Supplement - Supplement
Satoshi Takahama et al.
Satoshi Takahama et al.
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Short summary
Mid-infrared spectra of particulate matter (PM) samples are complex but chemically informative, and present an opportunity for cost-effective measurement of PM provided that quantitative calibration models can be built. We review an emerging strategy for building statistical calibration models using collocated measurements, interpreting the physical bases for such models, and evaluating the suitability of existing calibration models to new samples.
Mid-infrared spectra of particulate matter (PM) samples are complex but chemically informative,...
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