MS2FinProp_Data_Files

The R Shiny applications for single-spectrum and batch processing of MS/MS spectra are available at the following links: https://maniuams.shinyapps.io/r_shiny_ms2finprop/ https://maniuams.shinyapps.io/r_shiny_ms2finprop_batch/ https://acnc-shinyapps.shinyapps.io/MS2FinProp/ https://acnc-shinyapps.shinyapps.io/MS2FinProp_Batch/ MS2FinProp Datasets MS2FinProp_Dashboard_User_Manual.pdf The user's manual for the MS2FinProp Shinny Dashboard HMDB_Molecular_Descriptors_Database.csv: The rCDK calculated Molecular Descriptors for HMDB Database HMDB_MACCS_Fingerprint_Database.csv: 166 MACCS Fingerprints calculated for HMDB Database HMDB_Smiles_Representation.csv: SMILES representation of HMDB Molecules Predicted_HMDB_Retention_Time.csv The predicted retention time for HMDB molecules under same conditions High_Resolution_Mass_Spectra_Plasma_Samples.db HR MS2 spectra of Plasma samples in .db (SQLite) format HR_Mass_Spectra_Plasma_Samples_Full.csv High Resolution MS2 data for plasma samples in csv format High_Resolution_MZ_Peaks_MetaData_Full.csv Recorded m/z channels for MS2 spectra for plasma samples MetaData_HR_Mass_Spectra_Plasma_Samples.csv The spectral meta data for all molecules reported in plasma samples Urine_Level-1_Pos_Mode.db HR MS2 spectra of Level 1 Test set molecules in Urine samples in .db (SQLite) format Plasma_All_Unknowns_csv_folder.zip ZIP folder including all 1902 unknown spectra for plasma samples MetaData_AllUnknown_Spectra_Plasma.csv The metadata for all 1902 unknown spectra for plasma samples MS2FinProp_Batch_ZIP_CSV_Final_Results_All_Unknowns.csv The output of the MS2FinProp dashboard for processing the zip folde of all unknown spectra with default parameters (Tan>0.7, logP±5, TPSA±20, RT±1.5) Mass_Spectra_TestSet_Level_1.zip ZIP file including MS Spectra for running test set molecules on MS2FinProp Dashboad Urine_Level-1_Test_Set.mgf Input mgf file for Urine Level 1 test set molecules for SIRIUS SIRIUS_Structure_Identifications_Level1_Urine_TestSet_HMDB.csv SIRIUS results for Urine Level 1 Test Set Molecules Plasma_Level-1_Test_Set.mgf Input mgf file for Plasma Level 1 test set molecules for SIRIUS SIRIUS_Structure_Identifications_Level1_Plasma_TestSet_HMDB.csv SIRIUS results for Plasma Level 1 Test Set Molecules用于单谱与批量处理质谱/质谱（MS/MS）光谱的R Shiny应用程序可通过以下链接获取： https://maniuams.shinyapps.io/r_shiny_ms2finprop/ https://maniuams.shinyapps.io/r_shiny_ms2finprop_batch/ MS2FinProp 数据集 MS2FinProp_Dashboard_User_Manual.pdf：MS2FinProp Shiny仪表板的用户手册 HMDB_Molecular_Descriptors_Database.csv：针对人类代谢组数据库（HMDB）由rCDK计算得到的分子描述符数据库 HMDB_MACCS_Fingerprint_Database.csv：针对HMDB数据库生成的166条MACCS分子指纹数据库 HMDB_Smiles_Representation.csv：HMDB分子的简化分子线性输入规范（SMILES）表示形式 Predicted_HMDB_Retention_Time.csv：相同实验条件下HMDB分子的预测保留时间数据 High_Resolution_Mass_Spectra_Plasma_Samples.db：血浆样本的高分辨MS2光谱数据，存储格式为SQLite数据库（.db） HR_Mass_Spectra_Plasma_Samples_Full.csv：血浆样本的高分辨MS2数据，存储格式为CSV文件 High_Resolution_MZ_Peaks_MetaData_Full.csv：血浆样本MS2光谱的记录质荷比（m/z）通道元数据 MetaData_HR_Mass_Spectra_Plasma_Samples.csv：血浆样本中所有报道分子的光谱元数据 Urine_Level-1_Pos_Mode.db：尿液样本一级测试集分子的高分辨MS2光谱数据，存储格式为SQLite数据库（.db） Plasma_All_Unknowns_csv_folder.zip：包含1902条血浆样本未知光谱的压缩文件夹 MetaData_AllUnknown_Spectra_Plasma.csv：血浆样本1902条未知光谱的元数据 MS2FinProp_Batch_ZIP_CSV_Final_Results_All_Unknowns.csv：使用默认参数（Tanimoto相似度>0.7、脂水分配系数±5、拓扑极性表面积±20、保留时间±1.5）处理上述未知光谱压缩文件夹后，MS2FinProp仪表板生成的输出结果 Mass_Spectra_TestSet_Level_1.zip：包含用于在MS2FinProp仪表板上运行测试集分子的质谱数据压缩文件 Urine_Level-1_Test_Set.mgf：用于SIRIUS工具的尿液一级测试集分子的Mascot通用格式（MGF）输入文件 SIRIUS_Structure_Identifications_Level1_Urine_TestSet_HMDB.csv：尿液一级测试集分子的SIRIUS结构鉴定结果 Plasma_Level-1_Test_Set.mgf：用于SIRIUS工具的血浆一级测试集分子的MGF输入文件 SIRIUS_Structure_Identifications_Level1_Plasma_TestSet_HMDB.csv：血浆一级测试集分子的SIRIUS结构鉴定结果