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Atmospheric Measurement Techniques An interactive open-access journal of the European Geosciences Union
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© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.

Submitted as: research article 23 Mar 2020

Submitted as: research article | 23 Mar 2020

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This preprint is currently under review for the journal AMT.

Estimating mean molecular weight, carbon number, and OM/OC with mid-infrared spectroscopy in organic particulate matter samples from a monitoring network

Amir Yazdani1, Ann M. Dillner2, and Satoshi Takahama1 Amir Yazdani et al.
  • 1ENAC/IIE Swiss Federal Institute of Technology Lausanne (EPFL), Lausanne, Switzerland
  • 2Air Quality Research Center, University of California Davis, Davis, California, USA

Abstract. Organic matter (OM) is a major constituent of fine particulate matter which contributes significantly to degradation of visibility, radiative forcing, and causes adverse health effects. However, due to its sheer compositional complexity, OM is difficult to characterize in its entirety. Mid-infrared spectroscopy has previously proven useful in the study of OM by providing extensive information about functional group composition with high mass recovery. Herein, we introduce a new method for obtaining additional characteristics such as mean carbon number and molecular weight of these complex organic mixtures using the aliphatic C–H absorbance profile in mid-infrared spectrum. We apply this technique to spectra acquired non-destructively from Teflon filters used for fine particulate matter quantification at selected sites of Inter-agency Monitoring of PROtected Visual Environments (IMPROVE) network. Since carbon number and molecular weight are important characteristics used by recent models to describe evolution in OM composition, this technique can provide semi-quantitative, observational constraints of these variables at the scale of the network. For this task, multivariate statistical models are trained on calibration spectra prepared from atmospherically relevant laboratory standards and are applied to ambient samples. Then, the physical basis linking the absorbance profile of this relatively narrow region in the mid-infrared spectrum to the molecular structure is investigated using a classification approach. The multivariate statistical models predict mean carbon number and molecular weight that are consistent with previous values of organic-mass-to-organic-carbon (OM/OC) ratios estimated for the network using different approaches. The results are also consistent with temporal and spatial variations in these quantities associated with aging processes, and different source classes (anthropogenic, biogenic, and burning sources). For instance, the models estimate higher mean carbon number for urban samples and smaller, more fragmented molecules for samples in which substantial aging is anticipated.

Amir Yazdani et al.

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Amir Yazdani et al.

Amir Yazdani et al.


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Latest update: 05 Apr 2020
Publications Copernicus
Short summary
We propose a spectroscopic method for estimating several mixture-averaged molecular properties (carbon number and molecular weight) in particulate matter relevant for understanding its chemical origins. This estimation is enabled by calibration models built and tested using laboratory standards containing molecules with known structure, and can be applied to filter samples of PM2.5 currently collected in existing air pollution monitoring networks and field campaigns.
We propose a spectroscopic method for estimating several mixture-averaged molecular properties...