This dataset contains the GC-MS results from headspace samples of M. ulcerans cultures and controls (Peaklist_240419_In_Vitro_Samples.csv), and a separate file with clinical samples collected in the Democratic Republic of Congo (Peaklist_240505_Clinical_Samples.csv) including disease characteristics. All original chromatograms are included as .qgd files (to be opened with Shimadzu software, GCMS Postrun Analysis). The file name of the .qgd files reads as follows: "Clinical" or "In_Vitro" for clinical or M. ulcerans culture samples respectively; "Date of GCMS analysis", "Tube ID". The latter corresponds to the Tube_ID found in the Peaklist files.