GraphMZ-benchmark
GraphMZ SRFA cross-tool benchmark Paper-supporting reproducibility dataset for GraphMZ — a Neo4j graph-database application written in Python for high-resolution mass-spectrometry analysis (organic-contaminant detection and natural-organic-matter charact
GraphMZ SRFA cross-tool benchmark
Paper-supporting reproducibility dataset for GraphMZ — a Neo4j graph-database application written in Python for high-resolution mass-spectrometry analysis (organic-contaminant detection and natural-organic-matter characterisation).
This record provides a frozen snapshot of the SRFA cross-tool consensus analysis used to validate GraphMZ’s formula-assignment performance. The companion GraphMZ-demo record (concept DOI: `10.5281/zenodo.20351944`) holds tutorial-only inputs and uses an always-latest concept DOI.
All raw acquisitions are 21T FT-ICR negative-ESI on Suwannee River Fulvic Acid (SRFA — IHSS reference NOM), at the National High Magnetic Field Laboratory (MagLab, Tallahassee FL, USA). Cross-tool formula assignments were produced externally by CoreMS and MFAssignR. Files are uploaded flat; the filename prefix identifies the logical group.
Cross-tool formula assignments — CoreMS, MFAssignR, Hawkes
Per-tool, per-acquisition formula tables that feed the two-tier consensus pipeline. CoreMS and MFAssignR each produced four assignment tables: one for SRFA_1 and three replicates for SRFA_2.
| Filename | Source |
| CoreMS_MagLab_NegESI_SRFA_1.csv | CoreMS, SRFA_1 acquisition |
| CoreMS_MagLab_NegESI_SRFA_2_rep1.csv | CoreMS, SRFA_2 replicate 1 |
| CoreMS_MagLab_NegESI_SRFA_2_rep2.csv | CoreMS, SRFA_2 replicate 2 |
| CoreMS_MagLab_NegESI_SRFA_2_rep3.csv | CoreMS, SRFA_2 replicate 3 |
| MFAssignR_MagLab_NegESI_SRFA_1.csv | MFAssignR, SRFA_1 acquisition |
| MFAssignR_MagLab_NegESI_SRFA_2_rep1.csv | MFAssignR, SRFA_2 replicate 1 |
| MFAssignR_MagLab_NegESI_SRFA_2_rep2.csv | MFAssignR, SRFA_2 replicate 2 |
| MFAssignR_MagLab_NegESI_SRFA_2_rep3.csv | MFAssignR, SRFA_2 replicate 3 |
| Hawkes_common_SRFA_neg.csv | Hawkes 2020 inter-lab SRFA consensus (1,125 formulas) — historical recall benchmark |
Raw `.pks` acquisitions
Upstream of the formula-assignment tables — the original peak-list exports that CoreMS and MFAssignR ran on.
| Filename | Sample |
| MagLab_NegESI_SRFA_1.pks | SRFA_1 (byte-identical to the file of the same name in the demo record, where it’s used by NOM_demo1) |
| MagLab_NegESI_SRFA_2_rep1.pks | SRFA_2 replicate 1 |
| MagLab_NegESI_SRFA_2_rep2.pks | SRFA_2 replicate 2 |
| MagLab_NegESI_SRFA_2_rep3.pks | SRFA_2 replicate 3 |
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Files are hosted on the source repository. Click download to access the full dataset.