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Raw peak area data from fire debris extractions of gasoline, kerosene, and diesel analyzed by GCxGC-TOFMS
O'Brien, Madison
O'Brien, Madison
Abstract
This dataset contains processed comprehensive two-dimensional gas chromatography (GC×GC) data from ignitable liquid residue (ILR) samples used to investigate the effects of extraction solvent selection on chromatographic profile characteristics and chemometric classification. The dataset includes feature tables derived from 100 ILR samples representing three ignitable liquid classes (gasoline, kerosene, and diesel) extracted using five solvents: hexane, pentane, dichloromethane, diethyl ether, and methanol. The data were generated to evaluate solvent-dependent differences in recovered analyte profiles and to compare the performance of Principal Component Analysis (PCA) and Uniform Manifold Approximation and Projection (UMAP) for visualization and classification of complex GC×GC datasets. Variables include chromatographic features extracted from GC×GC analyses and sample metadata identifying ignitable liquid class and extraction solvent. These data support the findings reported in "Solvent Selection and Chemometric Visualization of Ignitable Liquid Residues: A GC×GC-UMAP Framework for Fire Debris Analysis", demonstrating that extraction solvent choice influences observed ILR chemical patterns and that UMAP provides improved visualization of class relationships compared to PCA. The dataset may be useful for researchers investigating chemometric approaches, pattern recognition, and analytical method optimization in forensic fire debris analysis. Keywords: ignitable liquid residue, fire debris analysis, comprehensive two-dimensional gas chromatography, GC×GC, chemometrics, PCA, UMAP, extraction solvents, forensic chemistry, pattern recognition.
Description
Collection Methods: Fire debris samples spiked with gasoline, kerosene, diesel, or nothing were extracted by passive headspace extraction onto activated charcoal strips. Samples were eluted in five different solvents (methanol, isopropanol, hexane, pentane, and diethyl ether) and analyzed using comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry (GCxGC-TOFMS).
Variables: Columns represent individual ILR samples with date of run, solvent (D/M/P/H/I), ignitable liquid (D/K/G), and replicate number. Rows represent chromatographic peak areas obtained from GC×GC analysis. The first two columns after the feature label column represents the average first dimension and second dimension retention time for each feature. The variables were used as the input matrix for PCA and UMAP analyses to evaluate solvent-dependent clustering and separation of gasoline, kerosene, and diesel samples.
File Format: Excel (.xlsx)
Dataset Size: 1.14 MB
Type: Experimental Data
Timeframe: 2025
Date
2026-07-14
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http://creativecommons.org/licenses/by/4.0/
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Chemistry