Input and enriched files for the pf1600 dataset - ENPKG
收藏Zenodo2024-03-17 更新2026-05-26 收录
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https://zenodo.org/doi/10.5281/zenodo.10827917
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资源简介：
Input files (.mgf spectra and .tsv metadata) and enriched files (metabolite annotation, molecular networks and taxonomical resolution results) for the pf1600 dataset described at https://doi.org/10.1093/gigascience/giac124 and used prior to their semantic enrichment and conversion to knowledge graphs as described in https://doi.org/10.1021/acscentsci.3c00800.
A typical directory looks like :
├── neg│ ├── isdb │ │ ├── config.yaml│ │ ├── VGF159_A02_isdb_neg.tsv│ │ ├── VGF159_A02_isdb_reweighted_flat_neg.tsv│ │ ├── VGF159_A02_isdb_reweighted_neg.tsv│ │ ├── VGF159_A02_treemap_chemo_counted_neg.html│ │ └── VGF159_A02_treemap_chemo_intensity_neg.html│ ├── molecular_network│ │ ├── config.yaml│ │ ├── VGF159_A02_mn_metadata_neg.tsv│ │ └── VGF159_A02_mn_neg.graphml│ ├── VGF159_A02_features_ms2_neg.mgf│ ├── VGF159_A02_features_quant_neg.csv│ ├── VGF159_A02_lcms_method_params_neg.txt│ ├── VGF159_A02_lcms_processing_params_neg.xml│ ├── VGF159_A02_sirius_neg.mgf│ └── VGF159_A02_WORKSPACE_SIRIUS│ ├── canopus_compound_summary.tsv│ ├── canopus_formula_summary_adducts.tsv│ ├── canopus_formula_summary.tsv│ ├── canopus_neg.tsv│ ├── canopus_npc_neg.tsv│ ├── canopus_npc.tsv│ ├── canopus.tsv│ ├── compound_identifications_adducts.tsv│ ├── compound_identifications.tsv│ ├── csi_fingerid_neg.tsv│ ├── csi_fingerid.tsv│ ├── formula_identifications_adducts.tsv│ ├── formula_identifications.tsv│ ├── params.yml│ └── report.mztab├── pos│ ├── isdb│ │ ├── config.yaml│ │ ├── VGF159_A02_isdb_pos.tsv│ │ ├── VGF159_A02_isdb_reweighted_flat_pos.tsv│ │ ├── VGF159_A02_isdb_reweighted_pos.tsv│ │ ├── VGF159_A02_treemap_chemo_counted_pos.html│ │ └── VGF159_A02_treemap_chemo_intensity_pos.html│ ├── molecular_network│ │ ├── config.yaml│ │ ├── VGF159_A02_mn_metadata_pos.tsv│ │ └── VGF159_A02_mn_pos.graphml│ ├── VGF159_A02_features_ms2_pos.mgf│ ├── VGF159_A02_features_quant_pos.csv│ ├── VGF159_A02_lcms_method_params_pos.txt│ ├── VGF159_A02_lcms_processing_params_pos.xml│ ├── VGF159_A02_sirius_pos.mgf│ └── VGF159_A02_WORKSPACE_SIRIUS│ ├── canopus_neg.tsv│ ├── canopus_summary_adducts.tsv│ ├── canopus_summary.tsv│ ├── canopus.tsv│ ├── compound_identifications_adducts.tsv│ ├── compound_identifications.tsv│ ├── csi_fingerid_neg.tsv│ ├── csi_fingerid.tsv│ ├── formula_identifications_adducts.tsv│ ├── formula_identifications.tsv│ ├── npc_summary.csv│ ├── params.yml│ └── report.mztab├── rdf│ └── graph_params.yaml├── taxo_output│ ├── params.yaml│ ├── VGF159_A02_species.json│ ├── VGF159_A02_taxo_metadata.tsv│ └── VGF159_A02_taxon_info.json└── VGF159_A02_metadata.tsv
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Zenodo创建时间：
2024-03-17
