GNPS and DEREPLICATOR annotations and networks for KRD197 strain

This dataset contains the molecular networking and compound annotation results obtained from the extract of Rhodococcus sp. KRD197, cultivated at three temperatures (20 °C, 25 °C, and 30 °C). Metabolites were extracted and analysed by LC-HRMS/MS using a Dionex UltiMate™ 3000 coupled to Q-Exactive™ (Thermo-Scientific, Germany) in positive ionisation mode. The resulting MS/MS data were processed using the GNPS platform to generate molecular networks, and putative compound identifications were performed using DEREPLICATOR.
The folder includes:
GraphML files of the molecular networks for visualisation in Cytoscape.DEREPLICATOR output files with predicted compound matches.Feature tables and annotations used for compound dereplication.These results were used to support the analysis and discussion presented, particularly in relation to temperature-dependent metabolomic responses in Rhodococcus KRD197. Figure S7.