Annotation data by SIRIUS of all <i>Rhodococcus</i> strain at 20, 25 and 30 C

This dataset contains molecular formula and compound class annotations generated using SIRIUS (version 5.8.6) and CANOPUS for all Rhodococcus strains analysed in this study, cultivated at three different temperatures (20 °C, 25 °C, and 30 °C). The dataset includes high-resolution MS/MS data collected by LC-HRMS/MS using a Dionex UltiMate™ 3000 coupled to Q-Exactive™ (Thermo-Scientific, Germany) in positive ionisation mode. SIRIUS was used to compute molecular formula predictions, CSI:FingerID structure suggestions, and CANOPUS compound class classifications for all detected features. The folder includes: A summary table with annotated compounds, adduct type, predicted formulas, SIRIUS scores, and classification level.CANOPUS output for compound class predictions.These results support the metabolomic comparisons presented across all Rhodococcus strains under variable temperature conditions, and are referenced in the manuscript’s supplementary material (Figures 3, S5 and S6).本数据集涵盖本研究中分析的全部红球菌（Rhodococcus）菌株的分子式与化合物类别注释信息，此类注释由SIRIUS（版本5.8.6）与CANOPUS生成，所有受试菌株均在20℃、25℃、30℃三种不同温度条件下培养。本数据集同时包含采用液相色谱-高分辨串联质谱（LC-HRMS/MS）采集的高分辨率MS/MS数据，实验使用与Q-Exactive™（赛默飞世尔科技，德国）联用的Dionex UltiMate™ 3000系统，并采用正离子化模式。SIRIUS可用于为所有检测到的代谢特征计算分子式预测结果、CSI:FingerID结构推荐结果，以及CANOPUS化合物类别分类结果。该数据集文件夹包含以下内容：收录注释化合物、加合物类型、预测分子式、SIRIUS得分及分类等级的汇总表；用于化合物类别预测的CANOPUS输出结果。此类结果可为全部红球菌菌株在可变温度条件下的代谢组学比较分析提供支撑，并已在该论文的补充材料（图3、S5及S6）中被引用。