LC-MS/MS data of pharmaceutical compounds

Dataset used for MergeION package testing are provided by Janssen Pharmaceutica. It consists of known standard pharmaceutical compounds for which high quality Q-Exactive MS/MS data is provided. Details about these compounds can be found in library_metadata.csv. All datasets were acquired in positive ion mode through either DDA (data-dependent acquisition) or targeted MS/MS. Raw data in profile mode were converted into centroid-mode mzML or mzXML files using MSConvertGUI (part of ProteoWizard software).