#METABOLOMICS WORKBENCH LJClab_20190805_233612 DATATRACK_ID:1788 STUDY_ID:ST001231 ANALYSIS_ID:AN002049 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                      	POSITIVE
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_AN002049_Results.txt	UNITS:peak area	Has m/z:Yes	Has RT:Yes	RT units:Seconds
#END