ArticleEnvironmental science & technology2022
Modeling the GCxGC Elution Patterns of a Hydrocarbon Structure Library To Innovate Environmental Risk Assessments of Petroleum Substances.
Article in Environmental science & technology, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Determination of the Weight Percent of Aromatic Compounds in a Heavy Fuel Oil by Using Flash Chromatography and Solid-phase Extraction Coupled With High-Temperature Two-Dimensional Gas Chromatography and Electron Ionization Time-of-Flight High-Resolution Mass Spectrometry.Journal of separation science · 2025Article
- Different Emergency Response Strategies to Oil Spills in Rivers Lead to Divergent Contamination Compositions and Microbial Community Response Characteristics.Microorganisms · 2025Article
- Microbial fuel cells to monitor natural attenuation around groundwater plumes.Environmental science and pollution research international · 2025Article
- Current frameworks for environmental and health assessment of hydrocarbon streams and products are flexible and ready for alternative non crude oil-based feeds.Toxicology research · 2024Article
- Screening Disinfection Byproducts in Arid-Coastal Wastewater: A Workflow Using GC×GC-TOFMS, Passive Sampling, and NMF Deconvolution Algorithm.Journal of xenobiotics · 2024Article
- Suspect Screening Analysis of Pooled Human Serum Samples Using GC × GC/TOF-MS.Environmental science & technology · 2024Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Comprehensive two-dimensional gas chromatography (GCxGC) offers unrivaled separation of petroleum substances, which can contain thousands of constituents or more. However, interpreting substance compositions from GCxGC data is costly and requires expertise. To facilitate environmental risk assessments, industries provide aggregated compositional information known as "hydrocarbon blocks" (HCBs), but these proprietary methods do not transparently associate the HCBs with GCxGC chromatogram data. These obstacles frustrate efforts to study the environmental risks of petroleum substances and associated environmental samples. To address this problem, we developed a GCxGC elution model for user-defined petroleum substance compositions. We calibrated the elution model to experimental GCxGC retention times of 56 known hydrocarbons by fitting three tunable model parameters to two candidate instrument methods. With the calibrated model, we simulated retention times for a library of 15,447-15,455 hydrocarbon structures (plus 40-48 predicted as chromatographically unretained) spanning 11 classes of petroleum substance constituents in the C
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