supplementaryfiles_appendix2

SupplementaryTables not suitable for print. Part of Thesis titled: Clarifying the pools and cycling of small organic phosphorus metabolites in Australian soils. Table A2.7: Spectral data for Po metabolites sourced from authentic standard databases used for compound annotation in MsDial. Shown here are Po metabolites contained within three of the ten negative ionization mode MSP libraries used for annotation alongside their hashed international chemical identifiers InChlKey and exact masses. Exact masses were extracted from PubChem. Several Po metabolites appeared across multiple databases, necessitating de-replication of multiply annotated features based on the order in which databases were evaluated (EMBL lib. first, Fiehn HILIC lib. second, GNPS-MN lib. third). Database abbreviations: EMBL lib. = EMBL Metabolomics Core Facility Spectral Library; Fiehn Lab HILIC lib. = Fiehn Laboratory HILIC Library; GNPS‑MN lib. = Global Natural Products Social Molecular Networking Library. Table A2.8: Po‑containing entries extracted from the Escherichia coli Metabolome Database (ECMDB) using Python. For each metabolite, the table lists its database identifier (met_id), molecular formula (moldb_formula), SMILES representation (moldb_smiles), an indicator of whether it is classified as an intact lipid (_is_lipid; TRUE/FALSE) and an indicator of whether it is polyphosphorylated or not (polyphos; TRUE/FALSE). Table A2.9: Po‑containing entries extracted from the Pseudomonas aeruginosa Metabolome Database (PAMDB) using python. . For each metabolite, the table lists its database identifier (met_id), SMILES representation (moldb_smiles), class (class) and subclass(subclass) nomenclatures alongside the lowest-level taxonomic node of their chemical ontology (direct parent), an indicator of whether it is classified as an intact lipid or not (_is_lipid; TRUE/FALSE) and an indicator of whether it is mono-phosphorylated or not (mono; TRUE/FALSE).