Wasteomics ⇒ a workflow to analyze complex reaction environments, waste, and realistic feeds conversions



Problem statement

In most heterogeneous catalytic processes, the reactive environment contains a mixture of reactants, intermediates, and products, and some adsorbed-trapped on the catalytic surface and elsewhere. Thus, most reacting environments in catalysis are complex, involve several phases (multiphase), and comprise unstable species or are challenging to analyze. To make things worse, some of these species have (auto-)catalytic or deactivating nature on the kinetics of the surrounding ones.

A typical practice in catalysis is using model molecules or surrogates to deepen into the mechanistic pathways, microkinetics, spectroscopy, etc. Conversely, analytical techniques keep evolving, becoming more precise but always targeting a specific fraction or type of species. That is to say, there is only one technique that solves all.

We aim to bridge the fundamental research performed in our group and outside using model molecules with a powerful analytical multi-technique approach to analyze the entire reaction media. The -omics fields inspire us to reflect on the collective characterization and quantification of pools of molecules that translate into the structure, function, and dynamics involved. We apply our approach to hydrocarbon transformations and green-sustainable feedstock (i.e., waste plastics, sewage sludge, biomass, algae, and seaweed). We develop multi-technique analytical protocols for the complete chemical molecular-level description of complex mixtures.

Goals

  • Analytical workflow ⇒ multi-analytical technique integration
  • Wasteometrics I ⇒ quantitative- and molecular-level analysis
  • Wasteometrics II ⇒ data mining and processing
  • Wasteomics ⇒ reaction networks and kinetic modeling

Related People

Related Covers

Related Publications

Molecular-Level Analytical Platform for Quasi-quantitative Characterization of Bio-oils from a Commercial Biorefinery

by Zambrano, Lezcano, Hita, Gerritsen, Venderbosch, Castaño
Energy & Fuels Year: 2025 DOI: https://doi.org/10.1021/acs.energyfuels.4c05619

Abstract

Understanding oxygenate transformations during biomass valorization and bio-oil upgrade processes is critical in developing viable, sustainable, and competitive biorefineries. This study introduces a comprehensive analytical platform to clarify the intricate quantitative composition and chemistry of bio-oils across hydrodeoxygenation stages. This platform provides a detailed composition resolution at the molecular and quasi-quantitative levels by integrating data from multiple analytical techniques. The approach involves validating the results using interapparatus relationships and innate compounds as internal standards, merging them into quasi-quantitative data sets representing the entire mixture. A crucial focus of this platform is applying high-resolution mass spectrometry under various ionization conditions to elucidate high molecular weight structures, particularly those with varying oxygen-containing functional groups. This work offers insight into the complex chemical transformations in biorefinery.

Keywords

ANW W2C HPC