GraphMZ-demo
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| Format: | Recurso digital |
| Langue: | anglais |
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Zenodo
2026
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| _version_ | 1866901922573713408 |
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| author | Young, Robert B. |
| author_facet | Young, Robert B. |
| contents | <h1>GraphMZ demo data</h1> <p>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).</p> <p>This record contains raw MS inputs only; chemical suspect lists, code, and analytical results live with the GraphMZ source distribution. The companion<strong> GraphMZ SRFA cross-tool benchmark</strong> 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.<br> <br>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.</p> <h2>AFFF samples — PFAS demos</h2> <table> <tbody> <tr> <td><strong>Filename</strong></td> <td><strong>Source</strong></td> <td><strong>Used by</strong></td> </tr> <tr> <td>MagLab_NegESI_AFFF_APTIM.csv</td> <td>ECF aqueous film-forming foam (AFFF). CSV reader codepath.</td> <td>PFAS_demo3</td> </tr> <tr> <td>MagLab_NegESI_AFFF_APTIM.pks</td> <td>Same ECF sample. PKS reader codepath.</td> <td>PFAS_demo3</td> </tr> <tr> <td>MagLab_NegESI_AFFF_Alcoseal_1060.pks</td> <td>Angus Alcoseal 1060 (commercial AFFF)</td> <td>PFAS_demo6</td> </tr> <tr> <td>MagLab_NegESI_AFFF_Alcoseal_1061.pks</td> <td>Angus Alcoseal 1061 (commercial AFFF)</td> <td>PFAS_demo6</td> </tr> <tr> <td>MagLab_NegESI_AFFF_Ansulite.pks</td> <td>Ansulite (commercial AFFF)</td> <td>PFAS_demo6</td> </tr> <tr> <td>MagLab_NegESI_AFFF_Ansulite_AC5.pks</td> <td>Ansulite AC% (commercial AFFF)</td> <td>PFAS_demo6</td> </tr> <tr> <td>MagLab_NegESI_AFFF_Orchidex.pks</td> <td>Orchidee Orchidex AFFF (commercial AFFF)</td> <td>PFAS_demo6</td> </tr> <tr> <td>MagLab_NegESI_AFFF_Towalex.pks</td> <td>Tyco Towalex (commercial AFFF)</td> <td>PFAS_demo6</td> </tr> </tbody> </table> <h2>SRFA reference NOM — NOM demos</h2> <table> <tbody> <tr> <td><strong>Filename</strong></td> <td><strong>Source</strong></td> <td><strong>Used by</strong></td> </tr> <tr> <td>MagLab_NegESI_SRFA_1.pks</td> <td>Suwannee River Fulvic Acid (IHSS reference NOM)</td> <td>NOM_demo1</td> </tr> </tbody> </table> <p> <br>This file is byte-identical to `MagLab_NegESI_SRFA_1.pks` in the <strong>GraphMZ SRFA cross-tool benchmark</strong> record's `pks_lists`; same SHA256 across both records.</p> <h2>NOM combustion temperature series demo</h2> <p>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.</p> <table> <tbody> <tr> <td><strong>Filename</strong></td> <td><strong>Sample</strong></td> </tr> <tr> <td>MagLab_NegESI_NOM_Bahureksa_SiteH_Ctrl.xls</td> <td>control (no heat treatment)</td> </tr> <tr> <td>MagLab_NegESI_NOM_Bahureksa_SiteH_150C.xls</td> <td>150 °C</td> </tr> <tr> <td>MagLab_NegESI_NOM_Bahureksa_SiteH_250C.xls</td> <td>250 °C</td> </tr> <tr> <td>MagLab_NegESI_NOM_Bahureksa_SiteH_350C.xls</td> <td>350 °C</td> </tr> <tr> <td>MagLab_NegESI_NOM_Bahureksa_SiteH_450C.xls</td> <td>450 °C</td> </tr> </tbody> </table> <p> </p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_20351945 |
| institution | Zenodo |
| language | eng |
| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | GraphMZ-demo Young, Robert B. mass spectrometry FT-ICR Suwannee River fulvic acid natural organic matter AFFF PFAS formula assignment mass difference isotope homologue <h1>GraphMZ demo data</h1> <p>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).</p> <p>This record contains raw MS inputs only; chemical suspect lists, code, and analytical results live with the GraphMZ source distribution. The companion<strong> GraphMZ SRFA cross-tool benchmark</strong> 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.<br> <br>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.</p> <h2>AFFF samples — PFAS demos</h2> <table> <tbody> <tr> <td><strong>Filename</strong></td> <td><strong>Source</strong></td> <td><strong>Used by</strong></td> </tr> <tr> <td>MagLab_NegESI_AFFF_APTIM.csv</td> <td>ECF aqueous film-forming foam (AFFF). CSV reader codepath.</td> <td>PFAS_demo3</td> </tr> <tr> <td>MagLab_NegESI_AFFF_APTIM.pks</td> <td>Same ECF sample. PKS reader codepath.</td> <td>PFAS_demo3</td> </tr> <tr> <td>MagLab_NegESI_AFFF_Alcoseal_1060.pks</td> <td>Angus Alcoseal 1060 (commercial AFFF)</td> <td>PFAS_demo6</td> </tr> <tr> <td>MagLab_NegESI_AFFF_Alcoseal_1061.pks</td> <td>Angus Alcoseal 1061 (commercial AFFF)</td> <td>PFAS_demo6</td> </tr> <tr> <td>MagLab_NegESI_AFFF_Ansulite.pks</td> <td>Ansulite (commercial AFFF)</td> <td>PFAS_demo6</td> </tr> <tr> <td>MagLab_NegESI_AFFF_Ansulite_AC5.pks</td> <td>Ansulite AC% (commercial AFFF)</td> <td>PFAS_demo6</td> </tr> <tr> <td>MagLab_NegESI_AFFF_Orchidex.pks</td> <td>Orchidee Orchidex AFFF (commercial AFFF)</td> <td>PFAS_demo6</td> </tr> <tr> <td>MagLab_NegESI_AFFF_Towalex.pks</td> <td>Tyco Towalex (commercial AFFF)</td> <td>PFAS_demo6</td> </tr> </tbody> </table> <h2>SRFA reference NOM — NOM demos</h2> <table> <tbody> <tr> <td><strong>Filename</strong></td> <td><strong>Source</strong></td> <td><strong>Used by</strong></td> </tr> <tr> <td>MagLab_NegESI_SRFA_1.pks</td> <td>Suwannee River Fulvic Acid (IHSS reference NOM)</td> <td>NOM_demo1</td> </tr> </tbody> </table> <p> <br>This file is byte-identical to `MagLab_NegESI_SRFA_1.pks` in the <strong>GraphMZ SRFA cross-tool benchmark</strong> record's `pks_lists`; same SHA256 across both records.</p> <h2>NOM combustion temperature series demo</h2> <p>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.</p> <table> <tbody> <tr> <td><strong>Filename</strong></td> <td><strong>Sample</strong></td> </tr> <tr> <td>MagLab_NegESI_NOM_Bahureksa_SiteH_Ctrl.xls</td> <td>control (no heat treatment)</td> </tr> <tr> <td>MagLab_NegESI_NOM_Bahureksa_SiteH_150C.xls</td> <td>150 °C</td> </tr> <tr> <td>MagLab_NegESI_NOM_Bahureksa_SiteH_250C.xls</td> <td>250 °C</td> </tr> <tr> <td>MagLab_NegESI_NOM_Bahureksa_SiteH_350C.xls</td> <td>350 °C</td> </tr> <tr> <td>MagLab_NegESI_NOM_Bahureksa_SiteH_450C.xls</td> <td>450 °C</td> </tr> </tbody> </table> <p> </p> |
| title | GraphMZ-demo |
| topic | mass spectrometry FT-ICR Suwannee River fulvic acid natural organic matter AFFF PFAS formula assignment mass difference isotope homologue |
| url | https://doi.org/10.5281/zenodo.20351945 |