Additional file 5 of patRoon: open source software platform for environmental mass spectrometry based non-target screening

Additional file 5. Demonstration suspect list. Suspect list that was used for the patRoon demonstration. The list was based on the detected compounds reported in [11], and SMILES identifiers for each suspect were collected from PubChem [24].附加文件5：演示用可疑化合物列表。本列表为patRoon演示所使用的可疑化合物清单，其基于文献[11]中报道的已检出化合物构建，且各可疑化合物的SMILES（Simplified Molecular Input Line Entry System）标识符均从PubChem[24]中采集得到。