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).

用于MergeION软件包测试的数据集由杨森制药（Janssen Pharmaceutica）提供。该数据集涵盖已知标准药用化合物，并为其提供了高质量的Q-Exactive串联质谱（MS/MS）数据。相关化合物的详细信息可在library_metadata.csv文件中查询。所有数据集均采用正离子模式采集，采集方式包括数据依赖型采集（DDA，data-dependent acquisition）或靶向MS/MS。原始轮廓模式数据经由MSConvertGUI（ProteoWizard软件的组成模块）转换为质心模式的mzML或mzXML格式文件。