#METABOLOMICS WORKBENCH LJClab_20190805_233612 DATATRACK_ID:1788 STUDY_ID:ST001231 ANALYSIS_ID:AN002048 PROJECT_ID:PR000824 VERSION 1 CREATED_ON August 7, 2019, 9:56 am #PROJECT PR:PROJECT_TITLE Pulmonary tuberculosis plasma untargeted metabolomics PR:PROJECT_TYPE Untargeted MS analysis PR:PROJECT_SUMMARY An untargeted metabolomics study on plasma samples from human pulmonary PR:PROJECT_SUMMARY tuberculosis PR:INSTITUTE Zhengjiang University PR:DEPARTMENT School of Medicine PR:LABORATORY Institute of Cell Biology PR:LAST_NAME Li PR:FIRST_NAME Ji-Cheng PR:ADDRESS 866 Yuhangtang Road, West Lake District, Hangzhou, Zhejiang Province, 310058, PR PR:ADDRESS China PR:EMAIL lijichen@zju.edu.cn PR:PHONE +86-571-88208088 #STUDY ST:STUDY_TITLE Plasma untargeted metabolomics study of pulmonary tuberculosis ST:STUDY_SUMMARY In this study, differentially abundant plasma metabolites were screened by using ST:STUDY_SUMMARY the ultra-high performance liquid chromatography coupled with Q Exactive mass ST:STUDY_SUMMARY spectrometry in pulmonary tuberculosis(TB) patients and normal controls(NC) or ST:STUDY_SUMMARY patients with other pulmonary diseases such as, community-acquired ST:STUDY_SUMMARY pneumonia(CAP) and lung cancer(LC). ST:INSTITUTE Zhengjiang University ST:DEPARTMENT School of Medicine ST:LABORATORY Institute of Cell Biology ST:LAST_NAME Li ST:FIRST_NAME Ji-Cheng ST:ADDRESS 866 Yuhangtang Road, West Lake District, Hangzhou, Zhejiang Province, 310058, PR ST:ADDRESS China ST:EMAIL lijichen@zju.edu.cn ST:PHONE +86-571-88208088 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 0_046 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_050 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_055 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_070 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_081 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_082 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_084 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_097 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_098 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_119 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_120 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_122 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_123 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_131 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_134 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_136 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_143 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_144 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_145 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_146 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_148 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_153 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_155 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_158 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_159 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_165 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_166 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_172 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_175 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_180 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_181 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_187 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_188 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_189 Disease:TB SUBJECT_SAMPLE_FACTORS - 0_190 Disease:TB SUBJECT_SAMPLE_FACTORS - N_01 Disease:NC SUBJECT_SAMPLE_FACTORS - N_02 Disease:NC SUBJECT_SAMPLE_FACTORS - N_03 Disease:NC SUBJECT_SAMPLE_FACTORS - N_04 Disease:NC SUBJECT_SAMPLE_FACTORS - N_05 Disease:NC SUBJECT_SAMPLE_FACTORS - N_06 Disease:NC SUBJECT_SAMPLE_FACTORS - N_07 Disease:NC SUBJECT_SAMPLE_FACTORS - N_08 Disease:NC SUBJECT_SAMPLE_FACTORS - N_09 Disease:NC SUBJECT_SAMPLE_FACTORS - N_10 Disease:NC SUBJECT_SAMPLE_FACTORS - N_11 Disease:NC SUBJECT_SAMPLE_FACTORS - N_13 Disease:NC SUBJECT_SAMPLE_FACTORS - N_14 Disease:NC SUBJECT_SAMPLE_FACTORS - N_15 Disease:NC SUBJECT_SAMPLE_FACTORS - N_16 Disease:NC SUBJECT_SAMPLE_FACTORS - N_17 Disease:NC SUBJECT_SAMPLE_FACTORS - N_18 Disease:NC SUBJECT_SAMPLE_FACTORS - N_19 Disease:NC SUBJECT_SAMPLE_FACTORS - N_20 Disease:NC SUBJECT_SAMPLE_FACTORS - N_22 Disease:NC SUBJECT_SAMPLE_FACTORS - N_23 Disease:NC SUBJECT_SAMPLE_FACTORS - N_24 Disease:NC SUBJECT_SAMPLE_FACTORS - N_25 Disease:NC SUBJECT_SAMPLE_FACTORS - N_26 Disease:NC SUBJECT_SAMPLE_FACTORS - N_27 Disease:NC SUBJECT_SAMPLE_FACTORS - N_28 Disease:NC SUBJECT_SAMPLE_FACTORS - N_29 Disease:NC SUBJECT_SAMPLE_FACTORS - N_30 Disease:NC SUBJECT_SAMPLE_FACTORS - N_31 Disease:NC SUBJECT_SAMPLE_FACTORS - N_32 Disease:NC SUBJECT_SAMPLE_FACTORS - N_33 Disease:NC SUBJECT_SAMPLE_FACTORS - N_34 Disease:NC SUBJECT_SAMPLE_FACTORS - N_35 Disease:NC SUBJECT_SAMPLE_FACTORS - N_36 Disease:NC SUBJECT_SAMPLE_FACTORS - N_37 Disease:NC SUBJECT_SAMPLE_FACTORS - FY10 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY11 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY12 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY14 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY15 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY17 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY18 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY19 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY20 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY21 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY23 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY24 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY25 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY26 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY29 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY30 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY32 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY33 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY34 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY36 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY39 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY41 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY42 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY5 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY52 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY6 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY60 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY67 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY72 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY74 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY75 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY8 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY91 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY93 Disease:CAP SUBJECT_SAMPLE_FACTORS - FY98 Disease:CAP SUBJECT_SAMPLE_FACTORS - LC01 Disease:LC SUBJECT_SAMPLE_FACTORS - LC02 Disease:LC SUBJECT_SAMPLE_FACTORS - LC05 Disease:LC SUBJECT_SAMPLE_FACTORS - LC08 Disease:LC SUBJECT_SAMPLE_FACTORS - LC09 Disease:LC SUBJECT_SAMPLE_FACTORS - LC14 Disease:LC SUBJECT_SAMPLE_FACTORS - LC16 Disease:LC SUBJECT_SAMPLE_FACTORS - LC23 Disease:LC SUBJECT_SAMPLE_FACTORS - LC28 Disease:LC SUBJECT_SAMPLE_FACTORS - LC34 Disease:LC SUBJECT_SAMPLE_FACTORS - LC36 Disease:LC SUBJECT_SAMPLE_FACTORS - LC41 Disease:LC SUBJECT_SAMPLE_FACTORS - LC42 Disease:LC SUBJECT_SAMPLE_FACTORS - LC44 Disease:LC SUBJECT_SAMPLE_FACTORS - LC46 Disease:LC SUBJECT_SAMPLE_FACTORS - LC48 Disease:LC SUBJECT_SAMPLE_FACTORS - LC53 Disease:LC SUBJECT_SAMPLE_FACTORS - LC55 Disease:LC SUBJECT_SAMPLE_FACTORS - LC56 Disease:LC SUBJECT_SAMPLE_FACTORS - LC61 Disease:LC SUBJECT_SAMPLE_FACTORS - LC63 Disease:LC SUBJECT_SAMPLE_FACTORS - LC64 Disease:LC SUBJECT_SAMPLE_FACTORS - LC67 Disease:LC SUBJECT_SAMPLE_FACTORS - LC69 Disease:LC SUBJECT_SAMPLE_FACTORS - LC72 Disease:LC SUBJECT_SAMPLE_FACTORS - LC74 Disease:LC SUBJECT_SAMPLE_FACTORS - LC75 Disease:LC SUBJECT_SAMPLE_FACTORS - LC84 Disease:LC SUBJECT_SAMPLE_FACTORS - LC91 Disease:LC SUBJECT_SAMPLE_FACTORS - LC92 Disease:LC SUBJECT_SAMPLE_FACTORS - LC95 Disease:LC SUBJECT_SAMPLE_FACTORS - QC1 Disease:QC SUBJECT_SAMPLE_FACTORS - QC10 Disease:QC SUBJECT_SAMPLE_FACTORS - QC11 Disease:QC SUBJECT_SAMPLE_FACTORS - QC12 Disease:QC SUBJECT_SAMPLE_FACTORS - QC13 Disease:QC SUBJECT_SAMPLE_FACTORS - QC14 Disease:QC SUBJECT_SAMPLE_FACTORS - QC15 Disease:QC SUBJECT_SAMPLE_FACTORS - QC16 Disease:QC SUBJECT_SAMPLE_FACTORS - QC17 Disease:QC SUBJECT_SAMPLE_FACTORS - QC18 Disease:QC SUBJECT_SAMPLE_FACTORS - QC19 Disease:QC SUBJECT_SAMPLE_FACTORS - QC2 Disease:QC SUBJECT_SAMPLE_FACTORS - QC20 Disease:QC SUBJECT_SAMPLE_FACTORS - QC21 Disease:QC SUBJECT_SAMPLE_FACTORS - QC22 Disease:QC SUBJECT_SAMPLE_FACTORS - QC23 Disease:QC SUBJECT_SAMPLE_FACTORS - QC3 Disease:QC SUBJECT_SAMPLE_FACTORS - QC4 Disease:QC SUBJECT_SAMPLE_FACTORS - QC5 Disease:QC SUBJECT_SAMPLE_FACTORS - QC6 Disease:QC SUBJECT_SAMPLE_FACTORS - QC7 Disease:QC SUBJECT_SAMPLE_FACTORS - QC8 Disease:QC SUBJECT_SAMPLE_FACTORS - QC9 Disease:QC #COLLECTION CO:COLLECTION_SUMMARY Morning fasting heparin anti-coagulated blood samples were drawn and centrifuged CO:COLLECTION_SUMMARY at 4°C, 3000 r / min for 10 min. The supernatant was aspirated, and frozen at CO:COLLECTION_SUMMARY -80°C. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No special treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The frozen heparin anti-coagulated plasma samples were thawed on ice and 100 μl SP:SAMPLEPREP_SUMMARY of each sample was transferred to a 1.5ml sterile micro-centrifugen tube. After SP:SAMPLEPREP_SUMMARY the addition of 300 μl of methanol (containing internal standard SP:SAMPLEPREP_SUMMARY L-2-chlorophenylalanine 1 μg/ml), each sample was vortexed for 30 s, sonicated SP:SAMPLEPREP_SUMMARY for 10 min in ice-water bath, and incubated for 1 h at -20°C to precipitate SP:SAMPLEPREP_SUMMARY proteins. Then each sample was centrifuged at 12000 rpm for 15 min at 4°C. The SP:SAMPLEPREP_SUMMARY resulting supernatants were transferred to LC-MS vials and stored at -80°C SP:SAMPLEPREP_SUMMARY until the UPLC-QE-MS analysis. Each quality control sample was also prepared by SP:SAMPLEPREP_SUMMARY mixing an equal aliquot of the supernatants from each sample. The treatment SP:SAMPLEPREP_SUMMARY methods were the same as above. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The mobile phase A was 0.1% formic acid in water for positive, and 5 mmol/L CH:CHROMATOGRAPHY_SUMMARY ammonium acetate in water for negative, and the mobile phase B was acetonitrile. CH:CHROMATOGRAPHY_SUMMARY The elution gradient was set as follows: 0 min, 1% B; 1 min, 1% B; 8 min, 99% B; CH:CHROMATOGRAPHY_SUMMARY 10 min, 99% B; 10.1 min, 1% B; 12 min, 1% B. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS mass range(m/z):70-1000 Convert the mass spectrometry raw data to the mzML MS:MS_COMMENTS format. Then do retention time correction, peak identification, peak extraction, MS:MS_COMMENTS peak integration, peak alignment, etc., and finally compare the database for MS:MS_COMMENTS material identification. ProteoWizard,XCMS,OSI-SMMS,in-house MS/MS database MS:MS_RESULTS_FILE ST001231_AN002048_Results.txt UNITS:peak area Has m/z:Yes Has RT:Yes RT units:Seconds #END