GraphMZ-demo

GraphMZ demo data Mass-spectrometry datasets that drive the public tutorial notebooks for GraphMZ — a Neo4j graph-database application written in Python for high-resolution MS analysis (organic-contaminant detection and natural-organic-matter characterisation). This record contains raw MS inputs only; chemical suspect lists, code, and analytical results live with the GraphMZ source distribution. The companion GraphMZ SRFA cross-tool benchmark record (separate version-pinned DOI) holds frozen data for paper-supporting reproducibility claims and should be cited in publications; this demo record uses a concept DOI ("always latest") and is intended for tutorial use. All 13 files are 21T FT-ICR negative-ESI acquisitions at the National High Magnetic Field Laboratory (MagLab, Tallahassee FL, USA). Files are uploaded flat; the filename prefix identifies the logical group. AFFF samples — PFAS demos Filename Source Used by MagLab_NegESI_AFFF_APTIM.csv ECF aqueous film-forming foam (AFFF). CSV reader codepath. PFAS_demo3 MagLab_NegESI_AFFF_APTIM.pks Same ECF sample. PKS reader codepath. PFAS_demo3 MagLab_NegESI_AFFF_Alcoseal_1060.pks Angus Alcoseal 1060 (commercial AFFF) PFAS_demo6 MagLab_NegESI_AFFF_Alcoseal_1061.pks Angus Alcoseal 1061 (commercial AFFF) PFAS_demo6 MagLab_NegESI_AFFF_Ansulite.pks Ansulite (commercial AFFF) PFAS_demo6 MagLab_NegESI_AFFF_Ansulite_AC5.pks Ansulite AC% (commercial AFFF) PFAS_demo6 MagLab_NegESI_AFFF_Orchidex.pks Orchidee Orchidex AFFF (commercial AFFF) PFAS_demo6 MagLab_NegESI_AFFF_Towalex.pks Tyco Towalex (commercial AFFF) PFAS_demo6 SRFA reference NOM — NOM demos Filename Source Used by MagLab_NegESI_SRFA_1.pks Suwannee River Fulvic Acid (IHSS reference NOM) NOM_demo1 This file is byte-identical to `MagLab_NegESI_SRFA_1.pks` in the GraphMZ SRFA cross-tool benchmark record's `pks_lists`; same SHA256 across both records. NOM combustion temperature series demo Source: Bahureksa et al., Environ. Sci. Technol. 2022 (https://doi.org/10.1021/acs.est.1c06745). Site H natural organic matter under a controlled-temperature ramp. Filename Sample MagLab_NegESI_NOM_Bahureksa_SiteH_Ctrl.xls control (no heat treatment) MagLab_NegESI_NOM_Bahureksa_SiteH_150C.xls 150 °C MagLab_NegESI_NOM_Bahureksa_SiteH_250C.xls 250 °C MagLab_NegESI_NOM_Bahureksa_SiteH_350C.xls 350 °C MagLab_NegESI_NOM_Bahureksa_SiteH_450C.xls 450 °C