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Results of non-target analysis of solvent-extractable wood-burning aerosol

Version 1.0

Witkowski, Bartłomiej, 2026, "Results of non-target analysis of solvent-extractable wood-burning aerosol", https://doi.org/10.18150/YOD7G7, RepOD, V1

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Description

This dataset contains three spreadsheets with molecular-level information on brown carbon (BrC) compounds detected in solvent extracts of fine particulate matter generated by wood pyrolysis. The compounds were characterized using ultrahigh-performance liquid chromatography coupled with electrospray ionization time-of-flight mass spectrometry (UHPLC-ESI/ToF-MS) using a non-target analysis workflow. The dataset compiles molecular assignments, chemical descriptors, abundance metrics, and predicted toxicity-related structural indicators used to analyze the cytotoxic potential of BrC constituents.

Each spreadsheet corresponds to a different extraction solvent and contains the detected molecular features together with calculated chemical descriptors and predicted structural alerts relevant to oxidative activity, protein binding potential, and molecular planarity. These datasets provide a comprehensive molecular-level characterization of BrC compounds detected in different solvent fractions and include derived descriptors used to analyze relationships between chemical composition and cytotoxic activity.

(2026-11-03)
Subject
Chemistry; Earth and Environmental Sciences
Keyword

non-target analysis, biomass burning, atmospheric aerosols, molecular composition, brown carbon aerosol

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1 to 3 of 3 Files
Methanol.tab
Tabular Data - Original format: MS Excel (XLSX) - 124.7 KB - Mar 16, 2026 - 2 Downloads
License: CC BY - Creative Commons Attribution 4.0
47 Variables, 326 Observations - UNF:6:fd75DeHZfgE1Fbry/kSxBw==
This spreadsheet contains molecular features detected in the methanol extract of pyrolysis-generated BrC. The structure of the table includes measured m/z values, tentative compound names and ontological classifications when available, molecular formulas, abundance indicators, and annotation metrics. Chemical descriptors calculated from the assigned formulas are provided to characterize molecular composition and structure. The dataset further includes predicted LogP values and structural alert scores indicating potential ROS-generating functionality, electrophilic protein-binding potential, and extended π-conjugation associated with molecular planarity.
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Acetone.tab
Tabular Data - Original format: MS Excel (XLSX) - 119.8 KB - Mar 16, 2026 - 2 Downloads
License: CC0 Creative Commons Zero 1.0
47 Variables, 309 Observations - UNF:6:yttUF8CKtb/wmggQGupzlg==
This spreadsheet contains molecular features detected in the acetone extract of pyrolysis-generated BrC. For each detected feature, the table includes the measured mass-to-charge ratio (m/z), tentative compound identification when available, molecular formula assignment, peak abundance metrics (peak height and peak area), and annotation confidence parameters. In addition, the spreadsheet contains calculated molecular descriptors derived from the elemental formulas, including atom counts (C, H, O, N, S, P, Cl, F), double bond equivalents (DBE), Kendrick mass parameters (KM and KMD), H/C and O/C ratios, carbon oxidation state (OSC), and other compositional classifications. Predicted hydrophobicity (LogP) and structural alert scores related to potential reactive oxygen species (ROS) activity, protein binding, and molecular planarity are also included
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Water.tab
Tabular Data - Original format: MS Excel (XLSX) - 157.2 KB - Mar 16, 2026 - 2 Downloads
License: CC0 Creative Commons Zero 1.0
47 Variables, 406 Observations - UNF:6:pbmnSlpguMrHxGpevZjuEg==
This spreadsheet contains molecular features detected in the aqueous extract of pyrolysis-generated BrC. The table includes ion type, measured m/z values, tentative compound names where available, molecular formulas, and peak abundance parameters obtained from UHPLC-ESI/ToF-MS analysis. As in the organic solvent datasets, additional calculated chemical descriptors are provided, including elemental composition, double bond equivalents, Kendrick mass parameters, H/C and O/C ratios, carbon oxidation state, and molecular class assignments. Predicted hydrophobicity and structural alert scores related to ROS activity, protein binding potential, and molecular planarity are included to support comparative analysis of potential cytotoxic mechanisms across extraction solvents.
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