Articles | Volume 17, issue 17
https://doi.org/10.5194/amt-17-5113-2024
https://doi.org/10.5194/amt-17-5113-2024
Research article
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05 Sep 2024
Research article | Highlight paper |  | 05 Sep 2024

Optimizing the iodide-adduct chemical ionization mass spectrometry (CIMS) quantitative method for toluene oxidation intermediates: experimental insights into functional-group differences

Mengdi Song, Shuyu He, Xin Li, Ying Liu, Shengrong Lou, Sihua Lu, Limin Zeng, and Yuanhang Zhang

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Cited articles

Baltaretu, C. O., Lichtman, E. I., Hadler, A. B., and Elrod, M. J.: Primary Atmospheric Oxidation Mechanism for Toluene, J. Phys. Chem. A., 113, 221–230, https://doi.org/10.1021/jp806841t, 2009. 
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Bertram, T. H., Kimmel, J. R., Crisp, T. A., Ryder, O. S., Yatavelli, R. L. N., Thornton, J. A., Cubison, M. J., Gonin, M., and Worsnop, D. R.: A field-deployable, chemical ionization time-of-flight mass spectrometer, Atmos. Meas. Tech., 4, 1471–1479, https://doi.org/10.5194/amt-4-1471-2011, 2011. 
Bi, C., Krechmer, J. E., Canagaratna, M. R., and Isaacman-VanWertz, G.: Correcting bias in log-linear instrument calibrations in the context of chemical ionization mass spectrometry, Atmos. Meas. Tech., 14, 6551–6560, https://doi.org/10.5194/amt-14-6551-2021, 2021a. 
Bi, C., Krechmer, J. E., Frazier, G. O., Xu, W., Lambe, A. T., Claflin, M. S., Lerner, B. M., Jayne, J. T., Worsnop, D. R., Canagaratna, M. R., and Isaacman-VanWertz, G.: Coupling a gas chromatograph simultaneously to a flame ionization detector and chemical ionization mass spectrometer for isomer-resolved measurements of particle-phase organic compounds, Atmos. Meas. Tech., 14, 3895–3907, https://doi.org/10.5194/amt-14-3895-2021, 2021b. 
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Executive editor
Chemical ionization mass-spectrometry (CIMS) has been widely used in atmospheric chemistry research to detect oxygenated organic compounds. However, accurate quantification of species which do not have generic standards remains a major challenge for CIMS application, and semi-quantitative methods which have been developed to solve this dilemma usually have very large uncertainties. This work introduced a novel classification approach which greatly enhances the accuracy of semi-quantitative methods and effectively reduces their uncertainties. Although the approach was developed in this work specifically for toluene oxidation products, the concept can also be applied to other oxygenated organic compounds and may significantly enhance the quantification ability of CIMS.
Short summary
We introduce detailed and improved quantitation and semi-quantitation methods of iodide-adduct time-of-flight chemical ionization mass spectrometry (I-CIMS) to measure toluene oxidation intermediates. We assess the experimental sensitivity of various functional group species and their binding energy with iodide ions in I-CIMS. A novel classification approach was introduced to significantly enhance the accuracy of semi-quantitative methods (improving R2 values from 0.52 to beyond 0.88).
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