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。该数据集包含已知的标准药物化合物，并附带高质量的Q-Exactive串联质谱（MS/MS）数据。这些化合物的详细信息可在library_metadata.csv文件中查阅。所有数据集均采用正离子模式（positive ion mode）采集，采集方式涵盖数据依赖采集（DDA, data-dependent acquisition）或靶向串联质谱（MS/MS）。原始轮廓模式（profile mode）数据通过MSConvertGUI（ProteoWizard软件的组成部分）转换为质心模式（centroid mode）的mzML或mzXML格式文件。