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Zenodo
2026
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| Online Access: | https://doi.org/10.5281/zenodo.18641659 |
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Table of Contents:
- <p>This Zenodo record contains processed LC–MS/MS metabolomics data and downstream analysis outputs for <em>Chrysanthemum morifolium</em> white-flower petals (mock vs <em>Botrytis cinerea</em> infected), including feature detection and quantification (MZmine), feature-based molecular networking (GNPS2 FBMN/IIMN), molecular formula and structure prediction (SIRIUS with CANOPUS), and statistical analysis (FBMNStats).</p> <p>Raw LC–MS/MS and mzXML files are deposited in MassIVE under accession numbers MSV000100849 (white flower cultivars: Bride, 72507, Aristotle) and MSV000100850 (ResQ flower petals). The GNPS2 FBMN task is available at: <a href="https://gnps2.org/status?task=37f4e9bbba4e4a65afcdb9496e27d211">https://gnps2.org/status?task=37f4e9bbba4e4a65afcdb9496e27d211</a></p> <p><strong>Software versions:</strong><br>ProteoWizard (MSConvert) v3.0.24207<br>MZmine v4.4.3<br>GNPS2 (Feature-Based Molecular Networking workflow)<br>SIRIUS v6.1 (project file included)<br>FBMNStats (as described in Pakkir Shah et al., 2025)</p> <p><strong>Repository contents:</strong></p> <p><strong>mzmine_output/</strong><br>white_flowers.mzmine – MZmine project file containing full processing parameters.<br>white_flowers.mzmwizard – MZmine wizard/batch configuration file.<br>white_flowers_iimn_gnps_quant.csv – Feature quantification table (peak intensities per sample; each row corresponds to one m/z–retention time feature).<br>white_flowers_iimn_gnps.mgf – MS/MS spectra file exported for GNPS2 FBMN.<br>white_flowers_iimn_gnps_edges_msannotation.csv – Ion identity edge table linking related features (adducts, in-source fragments, multimers).</p> <p><strong>GNPS2_Network/</strong><br>gnps_fbmn_network – Cytoscape-compatible FBMN network export.<br>metadata_supernatant_and_standards.csv – Metadata file used for GNPS2 analysis (sample grouping and standards).</p> <p><strong>SIRIUS_output/</strong><br>sirius_annotation_white_flowers_mock_vs_infected.sirius – Complete SIRIUS project file.<br>formula_identifications.tsv – Predicted molecular formulas.<br>structure_identifications.tsv – Predicted structures.<br>denovo_structure_identifications.tsv – De novo structure predictions.<br>canopus_formula_summary.tsv – CANOPUS compound class predictions (formula level).<br>canopus_structure_summary.tsv – CANOPUS compound class predictions (structure level).<br>spectral_matches.tsv – Exact spectral library matches.<br>spectral_matches_analog.tsv – Analog spectral matches.<br>final_annotation_table.csv – Curated annotation table integrating GNPS and SIRIUS outputs.</p> <p><strong>FBMNstat/</strong><br>fbmnstat_results_white_flowers.xlsx – Statistical analysis results identifying differentially abundant features between mock and infected samples.</p> <p>FBMN nodes represent LC–MS features (m/z–retention time pairs); therefore, multiple nodes may share the same annotation due to different adduct forms, isotopes, in-source fragments, or chromatographically separated isomers. Complete annotation details for all features are provided in the SIRIUS output tables and are available in the final_annotation_table.csv file.</p>