In-house GC-QTOF-MS library and annotation data for aromatic compounds in coal-fired power plant samples

The in-house GC-QTOF-MS spectral library, compound annotation table, and custom scripts used for surrogate-standard selection and Monte Carlo risk simulation are openly available in Zenodo at [DOI: 10.5281/zenodo.20652902]. The repository includes the processed annotation data supporting Table S6 and the metadata required to reproduce the library matching and semi-quantification workflow. Commercial NIST library spectra are not redistributed; only match results and derived annotation metadata are reported.