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

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 (RRF2 0.921 and RRI2 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 (R2 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.

Highly Selective Alkaline Oxide Promoted Ni/silica for the Production of Cyclohexanol/‐one from Lignin‐Derived Guaiacol

“…The analysis of the product spectrum was carried out at a GC-FID using the method we have recently published. [38] A detailed description of the experimental procedure is given in the SI.…”

“…Catalytic investigations were carried out in a continuously operating fixed‐bed tubular reactor under integral conditions. The analysis of the product spectrum was carried out at a GC‐FID using the method we have recently published [38] . A detailed description of the experimental procedure is given in the SI.…”

“…Here, we clarified that the primary reaction proceeds as structure‐sensitive reaction with phenol as an intermediate. Meanwhile, direct ring hydrogenation to 2‐methoxycyclohexanol (2MC) should be avoided to increase the catalyst's activity and selectivity for KA‐oil [11] …”

Variability of internal standard method calibration factors estimated with a multifactorial Taguchi experiment in the analysis of alcoholic products by gas chromatography with flame ionization detection

“…An unavoidable step in the routine use of any quantitative instrumental analytical method is calibration, which can Some studies regarding GC-FID response and calibration factors have attempted to predict or correlate relative response factor (RRF) values with combustion enthalpies of compounds based on the fact that the FID is actually a small burner [1][2][3][4][5]. In other studies, the effective carbon number (ECN) model was used for this purpose [3,6,7].…”