#METABOLOMICS WORKBENCH shawang_20240616_014559 DATATRACK_ID:4931 STUDY_ID:ST003322 ANALYSIS_ID:AN005436 PROJECT_ID:PR002066
VERSION             	1
CREATED_ON             	July 14, 2024, 7:26 am
#PROJECT
PR:PROJECT_TITLE                 	Analysis of EBC metabolomics in non-small cell lung cancer patients and control
PR:PROJECT_TITLE                 	individuals
PR:PROJECT_SUMMARY               	A total of 18 EBC differential metabolites (FDR < 0.05) were identified, which
PR:PROJECT_SUMMARY               	included phenylalanine and tryptophan, dipeptides related to BCAAs, unsaturated,
PR:PROJECT_SUMMARY               	oxidized and hydroxyl fatty acids, and other compounds. Among them, 8
PR:PROJECT_SUMMARY               	differential metabolites had AUC > 0.8, exhibiting distinct levels in the NSCLC
PR:PROJECT_SUMMARY               	and control EBC samples. Two OPLS-DA models were established from the
PR:PROJECT_SUMMARY               	differential metabolites with FDR < 0.05 and FDR < 0.01, with a 5-metabolite
PR:PROJECT_SUMMARY               	panel and a 4-metabolite panel, respectively. The OPLS-DA model achieved 86.2%
PR:PROJECT_SUMMARY               	sensitivity, 83.3% specificity and 84.9% accuracy for the 5-metabolite panel,
PR:PROJECT_SUMMARY               	and 79.3% sensitivity, 83.3% specificity and 81.1% accuracy for the 4-metabolite
PR:PROJECT_SUMMARY               	panel. The EBC differential metabolites between the NSCLC and control groups
PR:PROJECT_SUMMARY               	showed a potential to distinguish NSCLC from controls, which may provide
PR:PROJECT_SUMMARY               	assistance for noninvasive diagnosis of lung cancer, once they are validated in
PR:PROJECT_SUMMARY               	large cohort studies.
PR:INSTITUTE                     	Ocean University of China
PR:LAST_NAME                     	sha
PR:FIRST_NAME                    	Wang
PR:ADDRESS                       	No. 5 Yushan Road, Qingdao, Shandong, China
PR:EMAIL                         	wangsha@stu.ouc.edu.cn
PR:PHONE                         	18851091031
#STUDY
ST:STUDY_TITLE                   	EBC metabolomics in non-small cell lung cancer patients and control individuals
ST:STUDY_SUMMARY                 	A total of 18 EBC differential metabolites (FDR < 0.05) were identified, which
ST:STUDY_SUMMARY                 	included phenylalanine and tryptophan, dipeptides related to BCAAs, unsaturated,
ST:STUDY_SUMMARY                 	oxidized and hydroxyl fatty acids, and other compounds. Among them, 8
ST:STUDY_SUMMARY                 	differential metabolites had AUC > 0.8, exhibiting distinct levels in the NSCLC
ST:STUDY_SUMMARY                 	and control EBC samples. Two OPLS-DA models were established from the
ST:STUDY_SUMMARY                 	differential metabolites with FDR < 0.05 and FDR < 0.01, with a 5-metabolite
ST:STUDY_SUMMARY                 	panel and a 4-metabolite panel, respectively. The OPLS-DA model achieved 86.2%
ST:STUDY_SUMMARY                 	sensitivity, 83.3% specificity and 84.9% accuracy for the 5-metabolite panel,
ST:STUDY_SUMMARY                 	and 79.3% sensitivity, 83.3% specificity and 81.1% accuracy for the 4-metabolite
ST:STUDY_SUMMARY                 	panel. The EBC differential metabolites between the NSCLC and control groups
ST:STUDY_SUMMARY                 	showed a potential to distinguish NSCLC from controls, which may provide
ST:STUDY_SUMMARY                 	assistance for noninvasive diagnosis of lung cancer, once they are validated in
ST:STUDY_SUMMARY                 	large cohort studies.
ST:INSTITUTE                     	Ocean University of China
ST:LAST_NAME                     	sha
ST:FIRST_NAME                    	Wang
ST:ADDRESS                       	No. 5 Yushan Road, Qingdao, Shandong, China
ST:EMAIL                         	wangsha@stu.ouc.edu.cn
ST:PHONE                         	18851091031
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Male and female
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	B13-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=B13-pos
SUBJECT_SAMPLE_FACTORS           	-	B21-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=B21-pos
SUBJECT_SAMPLE_FACTORS           	-	B32-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=B32-pos
SUBJECT_SAMPLE_FACTORS           	-	B33-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=B33-pos
SUBJECT_SAMPLE_FACTORS           	-	H1-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H1-pos
SUBJECT_SAMPLE_FACTORS           	-	H2-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H2-pos
SUBJECT_SAMPLE_FACTORS           	-	H3-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H3-pos
SUBJECT_SAMPLE_FACTORS           	-	H4-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H4-pos
SUBJECT_SAMPLE_FACTORS           	-	H5-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H5-pos
SUBJECT_SAMPLE_FACTORS           	-	H6-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H6-pos
SUBJECT_SAMPLE_FACTORS           	-	H7-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H7-pos
SUBJECT_SAMPLE_FACTORS           	-	H8-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H8-pos
SUBJECT_SAMPLE_FACTORS           	-	H9-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H9-pos
SUBJECT_SAMPLE_FACTORS           	-	H10-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H10-pos
SUBJECT_SAMPLE_FACTORS           	-	H12-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H12-pos
SUBJECT_SAMPLE_FACTORS           	-	H13-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H13-pos
SUBJECT_SAMPLE_FACTORS           	-	H14-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H14-pos
SUBJECT_SAMPLE_FACTORS           	-	H15-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H15-pos
SUBJECT_SAMPLE_FACTORS           	-	H16-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H16-pos
SUBJECT_SAMPLE_FACTORS           	-	H17-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H17-pos
SUBJECT_SAMPLE_FACTORS           	-	H18-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H18-pos
SUBJECT_SAMPLE_FACTORS           	-	H20-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H20-pos
SUBJECT_SAMPLE_FACTORS           	-	H21-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H21-pos
SUBJECT_SAMPLE_FACTORS           	-	H23-pos	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H23-pos
SUBJECT_SAMPLE_FACTORS           	-	T1-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T1-pos
SUBJECT_SAMPLE_FACTORS           	-	T2-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T2-pos
SUBJECT_SAMPLE_FACTORS           	-	T3-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T3-pos
SUBJECT_SAMPLE_FACTORS           	-	T4-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T4-pos
SUBJECT_SAMPLE_FACTORS           	-	T5-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T5-pos
SUBJECT_SAMPLE_FACTORS           	-	T6-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T6-pos
SUBJECT_SAMPLE_FACTORS           	-	T8-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T8-pos
SUBJECT_SAMPLE_FACTORS           	-	T9-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T9-pos
SUBJECT_SAMPLE_FACTORS           	-	T10-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T10-pos
SUBJECT_SAMPLE_FACTORS           	-	T11-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T11-pos
SUBJECT_SAMPLE_FACTORS           	-	T12-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T12-pos
SUBJECT_SAMPLE_FACTORS           	-	T14-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T14-pos
SUBJECT_SAMPLE_FACTORS           	-	T15-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T15-pos
SUBJECT_SAMPLE_FACTORS           	-	T16-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T16-pos
SUBJECT_SAMPLE_FACTORS           	-	T17-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T17-pos
SUBJECT_SAMPLE_FACTORS           	-	T19-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T19-pos
SUBJECT_SAMPLE_FACTORS           	-	T22-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T22-pos
SUBJECT_SAMPLE_FACTORS           	-	T23-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T23-pos
SUBJECT_SAMPLE_FACTORS           	-	T24-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T24-pos
SUBJECT_SAMPLE_FACTORS           	-	T25-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T25-pos
SUBJECT_SAMPLE_FACTORS           	-	T26-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T26-pos
SUBJECT_SAMPLE_FACTORS           	-	T27-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T27-pos
SUBJECT_SAMPLE_FACTORS           	-	T28-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T28-pos
SUBJECT_SAMPLE_FACTORS           	-	T29-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T29-pos
SUBJECT_SAMPLE_FACTORS           	-	T31-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T31-pos
SUBJECT_SAMPLE_FACTORS           	-	T34-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T34-pos
SUBJECT_SAMPLE_FACTORS           	-	T35-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T35-pos
SUBJECT_SAMPLE_FACTORS           	-	T36-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T36-pos
SUBJECT_SAMPLE_FACTORS           	-	T37-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T37-pos
SUBJECT_SAMPLE_FACTORS           	-	T38-pos	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T38-pos
SUBJECT_SAMPLE_FACTORS           	-	B13-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=B13-neg
SUBJECT_SAMPLE_FACTORS           	-	B21-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=B21-neg
SUBJECT_SAMPLE_FACTORS           	-	B32-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=B32-neg
SUBJECT_SAMPLE_FACTORS           	-	B33-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=B33-neg
SUBJECT_SAMPLE_FACTORS           	-	H1-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H1-neg
SUBJECT_SAMPLE_FACTORS           	-	H2-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H2-neg
SUBJECT_SAMPLE_FACTORS           	-	H3-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H3-neg
SUBJECT_SAMPLE_FACTORS           	-	H4-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H4-neg
SUBJECT_SAMPLE_FACTORS           	-	H5-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H5-neg
SUBJECT_SAMPLE_FACTORS           	-	H6-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H6-neg
SUBJECT_SAMPLE_FACTORS           	-	H7-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H7-neg
SUBJECT_SAMPLE_FACTORS           	-	H8-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H8-neg
SUBJECT_SAMPLE_FACTORS           	-	H9-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H9-neg
SUBJECT_SAMPLE_FACTORS           	-	H10-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H10-neg
SUBJECT_SAMPLE_FACTORS           	-	H12-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H12-neg
SUBJECT_SAMPLE_FACTORS           	-	H13-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H13-neg
SUBJECT_SAMPLE_FACTORS           	-	H14-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H14-neg
SUBJECT_SAMPLE_FACTORS           	-	H15-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H15-neg
SUBJECT_SAMPLE_FACTORS           	-	H16-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H16-neg
SUBJECT_SAMPLE_FACTORS           	-	H17-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H17-neg
SUBJECT_SAMPLE_FACTORS           	-	H18-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H18-neg
SUBJECT_SAMPLE_FACTORS           	-	H20-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H20-neg
SUBJECT_SAMPLE_FACTORS           	-	H21-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H21-neg
SUBJECT_SAMPLE_FACTORS           	-	H23-neg	Sample source:exhaled breath condensate | Sample type:control	RAW_FILE_NAME(raw file name)=H23-neg
SUBJECT_SAMPLE_FACTORS           	-	T1-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T1-neg
SUBJECT_SAMPLE_FACTORS           	-	T2-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T2-neg
SUBJECT_SAMPLE_FACTORS           	-	T3-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T3-neg
SUBJECT_SAMPLE_FACTORS           	-	T4-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T4-neg
SUBJECT_SAMPLE_FACTORS           	-	T5-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T5-neg
SUBJECT_SAMPLE_FACTORS           	-	T6-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T6-neg
SUBJECT_SAMPLE_FACTORS           	-	T8-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T8-neg
SUBJECT_SAMPLE_FACTORS           	-	T9-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T9-neg
SUBJECT_SAMPLE_FACTORS           	-	T10-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T10-neg
SUBJECT_SAMPLE_FACTORS           	-	T11-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T11-neg
SUBJECT_SAMPLE_FACTORS           	-	T12-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T12-neg
SUBJECT_SAMPLE_FACTORS           	-	T14-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T14-neg
SUBJECT_SAMPLE_FACTORS           	-	T15-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T15-neg
SUBJECT_SAMPLE_FACTORS           	-	T16-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T16-neg
SUBJECT_SAMPLE_FACTORS           	-	T17-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T17-neg
SUBJECT_SAMPLE_FACTORS           	-	T19-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T19-neg
SUBJECT_SAMPLE_FACTORS           	-	T22-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T22-neg
SUBJECT_SAMPLE_FACTORS           	-	T23-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T23-neg
SUBJECT_SAMPLE_FACTORS           	-	T24-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T24-neg
SUBJECT_SAMPLE_FACTORS           	-	T25-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T25-neg
SUBJECT_SAMPLE_FACTORS           	-	T26-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T26-neg
SUBJECT_SAMPLE_FACTORS           	-	T27-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T27-neg
SUBJECT_SAMPLE_FACTORS           	-	T28-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T28-neg
SUBJECT_SAMPLE_FACTORS           	-	T29-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T29-neg
SUBJECT_SAMPLE_FACTORS           	-	T31-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T31-neg
SUBJECT_SAMPLE_FACTORS           	-	T34-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T34-neg
SUBJECT_SAMPLE_FACTORS           	-	T35-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T35-neg
SUBJECT_SAMPLE_FACTORS           	-	T36-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T36-neg
SUBJECT_SAMPLE_FACTORS           	-	T37-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T37-neg
SUBJECT_SAMPLE_FACTORS           	-	T38-neg	Sample source:exhaled breath condensate | Sample type:NSCLC	RAW_FILE_NAME(raw file name)=T38-neg
#COLLECTION
CO:COLLECTION_SUMMARY            	The EBC samples were collected from participants who had fasted or refrained
CO:COLLECTION_SUMMARY            	from eating for at least 2 h using a portable collection device (Turbo-DECCS,
CO:COLLECTION_SUMMARY            	Medivac, Parma, Italy).
CO:SAMPLE_TYPE                   	EBC(Exhaled breath condensate)
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	EBC samples were lyophilized and reconstituted in water/methanol (90:10 v/v)
SP:SAMPLEPREP_SUMMARY            	with a concentration factor of 20 after being thawed at room temperature.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The column temperature was set at 60℃ and the flow rate was 0.3 mL/min. The
CH:CHROMATOGRAPHY_SUMMARY        	mobile phase consisted of a linear gradient system of (A) water and (B)
CH:CHROMATOGRAPHY_SUMMARY        	methanol: 0-1 min, 10% B; 1-2 min, 10-20% B; 2-6 min, 20-90% B; and 6-10 min 90%
CH:CHROMATOGRAPHY_SUMMARY        	B.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (50 x 2.1mm,1.7um)
CH:SOLVENT_A                     	100% water
CH:SOLVENT_B                     	100% methanol
CH:FLOW_GRADIENT                 	0-1 min, 10% B; 1-2 min, 10-20% B; 2-6 min, 20-90% B; and 6-10 min 90% B.
CH:FLOW_RATE                     	0.3 mL/min
CH:COLUMN_TEMPERATURE            	60
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Focus
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Xcalibur Progenesis QI
MS:MS_RESULTS_FILE               	ST003322_AN005436_Results.txt	UNITS:Peak area	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#END