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Prediction of Retention Indices and Response Factors of Oxygenates for GC-FID by Multilinear Regression

Author

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  • Nils Kretzschmar

    (Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, 01062 Dresden, Germany)

  • Markus Seifert

    (Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, 01062 Dresden, Germany)

  • Oliver Busse

    (Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, 01062 Dresden, Germany)

  • Jan J. Weigand

    (Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, 01062 Dresden, Germany)

Abstract

The replacement of fossil carbon sources with green bio-oils promotes the importance of several hundred oxygenated hydrocarbons, which substantially increases the analytical effort in catalysis research. A multilinear regression is performed to correlate retention indices (RIs) and response factors (RFs) with structural properties. The model includes a variety of possible products formed during the hydrodeoxygenation of bio-oils with good accuracy (R RF 2 0.921 and R RI 2 0.975). The GC parameters are related to the detailed hydrocarbon analysis (DHA) method, which is commonly used for non-oxygenated hydrocarbons. The RIs are determined from a paraffin standard (C5–C15), and the RFs are calculated with ethanol and 1,3,5-trimethylbenzene as internal standards. The method presented here can, therefore, be used together with the DHA method and be expanded further. In addition to the multilinear regression, an increment system has been developed for aromatic oxygenates, which further improves the prediction accuracy of the response factors with respect to the molecular constitution (R 2 0.958). Both predictive models are designed exclusively on structural factors to ensure effortless application. All experimental RIs and RFs are determined under identical conditions. Moreover, a folded Plackett–Burman screening design demonstrates the general applicability of the datasets independent of method- or device-specific parameters.

Suggested Citation

  • Nils Kretzschmar & Markus Seifert & Oliver Busse & Jan J. Weigand, 2022. "Prediction of Retention Indices and Response Factors of Oxygenates for GC-FID by Multilinear Regression," Data, MDPI, vol. 7(9), pages 1-12, September.
    • Handle: RePEc:gam:jdataj:v:7:y:2022:i:9:p:133-:d:914886
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    References listed on IDEAS

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    1. Chen, Shuang & Zhou, Guilin & Miao, Caixia, 2019. "Green and renewable bio-diesel produce from oil hydrodeoxygenation: Strategies for catalyst development and mechanism," Renewable and Sustainable Energy Reviews, Elsevier, vol. 101(C), pages 568-589.
    2. Ambursa, Murtala M. & Juan, Joon Ching & Yahaya, Y. & Taufiq-Yap, Y.H. & Lin, Yu-Chuan & Lee, Hwei Voon, 2021. "A review on catalytic hydrodeoxygenation of lignin to transportation fuels by using nickel-based catalysts," Renewable and Sustainable Energy Reviews, Elsevier, vol. 138(C).
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    Cited by:

    1. Leszek Chybowski, 2022. "The Initial Boiling Point of Lubricating Oil as an Indicator for the Assessment of the Possible Contamination of Lubricating Oil with Diesel Oil," Energies, MDPI, vol. 15(21), pages 1-14, October.

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