Summary of Study ST003322

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR002066. The data can be accessed directly via it's Project DOI: 10.21228/M8JZ41 This work is supported by NIH grant, U2C- DK119886.

See: https://www.metabolomicsworkbench.org/about/howtocite.php

This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.

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Study ID	ST003322
Study Title	EBC metabolomics in non-small cell lung cancer patients and control individuals
Study Summary	A total of 18 EBC differential metabolites (FDR < 0.05) were identified, which included phenylalanine and tryptophan, dipeptides related to BCAAs, unsaturated, oxidized and hydroxyl fatty acids, and other compounds. Among them, 8 differential metabolites had AUC > 0.8, exhibiting distinct levels in the NSCLC and control EBC samples. Two OPLS-DA models were established from the differential metabolites with FDR < 0.05 and FDR < 0.01, with a 5-metabolite panel and a 4-metabolite panel, respectively. The OPLS-DA model achieved 86.2% sensitivity, 83.3% specificity and 84.9% accuracy for the 5-metabolite panel, and 79.3% sensitivity, 83.3% specificity and 81.1% accuracy for the 4-metabolite panel. The EBC differential metabolites between the NSCLC and control groups showed a potential to distinguish NSCLC from controls, which may provide assistance for noninvasive diagnosis of lung cancer, once they are validated in large cohort studies.
Institute	Ocean University of China
Last Name	sha
First Name	Wang
Address	No. 5 Yushan Road, Qingdao, Shandong, China
Email	wangsha@stu.ouc.edu.cn
Phone	18851091031
Submit Date	2024-06-16
Raw Data Available	Yes
Raw Data File Type(s)	raw(Thermo)
Analysis Type Detail	LC-MS
Release Date	2024-08-01
Release Version	1

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Project:

Project ID:	PR002066
Project DOI:	doi: 10.21228/M8JZ41
Project Title:	Analysis of EBC metabolomics in non-small cell lung cancer patients and control individuals
Project Summary:	A total of 18 EBC differential metabolites (FDR < 0.05) were identified, which included phenylalanine and tryptophan, dipeptides related to BCAAs, unsaturated, oxidized and hydroxyl fatty acids, and other compounds. Among them, 8 differential metabolites had AUC > 0.8, exhibiting distinct levels in the NSCLC and control EBC samples. Two OPLS-DA models were established from the differential metabolites with FDR < 0.05 and FDR < 0.01, with a 5-metabolite panel and a 4-metabolite panel, respectively. The OPLS-DA model achieved 86.2% sensitivity, 83.3% specificity and 84.9% accuracy for the 5-metabolite panel, and 79.3% sensitivity, 83.3% specificity and 81.1% accuracy for the 4-metabolite panel. The EBC differential metabolites between the NSCLC and control groups showed a potential to distinguish NSCLC from controls, which may provide assistance for noninvasive diagnosis of lung cancer, once they are validated in large cohort studies.
Institute:	Ocean University of China
Last Name:	sha
First Name:	Wang
Address:	No. 5 Yushan Road, Qingdao, Shandong, China
Email:	wangsha@stu.ouc.edu.cn
Phone:	18851091031

Subject:

Subject ID:	SU003443
Subject Type:	Human
Subject Species:	Homo sapiens
Taxonomy ID:	9606
Gender:	Male and female
Species Group:	Mammals

Factors:

Subject type: Human; Subject species: Homo sapiens (Factor headings shown in green)

mb_sample_id	local_sample_id	Sample type
SA360397	H14-neg	control
SA360398	H23-neg	control
SA360399	H21-neg	control
SA360400	H20-neg	control
SA360401	H18-neg	control
SA360402	H17-neg	control
SA360403	H16-neg	control
SA360404	H15-neg	control
SA360405	B13-pos	control
SA360406	H13-neg	control
SA360407	H7-pos	control
SA360408	H15-pos	control
SA360409	H14-pos	control
SA360410	H13-pos	control
SA360411	H12-pos	control
SA360412	H10-pos	control
SA360413	H9-pos	control
SA360414	H8-pos	control
SA360415	H6-pos	control
SA360416	H17-pos	control
SA360417	H5-pos	control
SA360418	H4-pos	control
SA360419	H3-pos	control
SA360420	H2-pos	control
SA360421	H1-pos	control
SA360422	B33-pos	control
SA360423	B32-pos	control
SA360424	H16-pos	control
SA360425	H18-pos	control
SA360426	H12-neg	control
SA360427	H3-neg	control
SA360428	H10-neg	control
SA360429	H9-neg	control
SA360430	H8-neg	control
SA360431	H7-neg	control
SA360432	H6-neg	control
SA360433	H5-neg	control
SA360434	H4-neg	control
SA360435	H2-neg	control
SA360436	H20-pos	control
SA360437	H1-neg	control
SA360438	B33-neg	control
SA360439	B32-neg	control
SA360440	B21-neg	control
SA360441	B21-pos	control
SA360442	H23-pos	control
SA360443	H21-pos	control
SA360444	B13-neg	control
SA360337	T29-pos	NSCLC
SA360338	T14-pos	NSCLC
SA360339	T15-pos	NSCLC
SA360340	T16-pos	NSCLC
SA360341	T17-pos	NSCLC
SA360342	T19-pos	NSCLC
SA360343	T22-pos	NSCLC
SA360344	T23-pos	NSCLC
SA360345	T24-pos	NSCLC
SA360346	T25-pos	NSCLC
SA360347	T26-pos	NSCLC
SA360348	T27-pos	NSCLC
SA360349	T28-pos	NSCLC
SA360350	T31-pos	NSCLC
SA360351	T10-pos	NSCLC
SA360352	T34-pos	NSCLC
SA360353	T35-pos	NSCLC
SA360354	T36-pos	NSCLC
SA360355	T37-pos	NSCLC
SA360356	T38-pos	NSCLC
SA360357	T9-neg	NSCLC
SA360358	T8-neg	NSCLC
SA360359	T6-neg	NSCLC
SA360360	T5-neg	NSCLC
SA360361	T4-neg	NSCLC
SA360362	T3-neg	NSCLC
SA360363	T2-neg	NSCLC
SA360364	T1-neg	NSCLC
SA360365	T11-pos	NSCLC
SA360366	T12-pos	NSCLC
SA360367	T9-pos	NSCLC
SA360368	T22-neg	NSCLC
SA360369	T38-neg	NSCLC
SA360370	T37-neg	NSCLC
SA360371	T36-neg	NSCLC
SA360372	T35-neg	NSCLC
SA360373	T34-neg	NSCLC
SA360374	T31-neg	NSCLC
SA360375	T29-neg	NSCLC
SA360376	T28-neg	NSCLC
SA360377	T27-neg	NSCLC
SA360378	T26-neg	NSCLC
SA360379	T25-neg	NSCLC
SA360380	T8-pos	NSCLC
SA360381	T23-neg	NSCLC
SA360382	T24-neg	NSCLC
SA360383	T19-neg	NSCLC
SA360384	T1-pos	NSCLC
SA360385	T6-pos	NSCLC
SA360386	T5-pos	NSCLC
SA360387	T17-neg	NSCLC
SA360388	T3-pos	NSCLC

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Collection:

Collection ID:	CO003436
Collection Summary:	The EBC samples were collected from participants who had fasted or refrained from eating for at least 2 h using a portable collection device (Turbo-DECCS, Medivac, Parma, Italy).
Sample Type:	EBC(Exhaled breath condensate)

Treatment:

Treatment ID:	TR003452
Treatment Summary:	No treatment.

Sample Preparation:

Sampleprep ID:	SP003450
Sampleprep Summary:	EBC samples were lyophilized and reconstituted in water/methanol (90:10 v/v) with a concentration factor of 20 after being thawed at room temperature.

Chromatography:

Chromatography ID:	CH004125
Chromatography Summary:	The column temperature was set at 60℃ and the flow rate was 0.3 mL/min. The mobile phase consisted of a linear gradient system of (A) water and (B) methanol: 0-1 min, 10% B; 1-2 min, 10-20% B; 2-6 min, 20-90% B; and 6-10 min 90% B.
Instrument Name:	Thermo Dionex Ultimate 3000
Column Name:	Waters ACQUITY UPLC BEH C18 (50 x 2.1mm,1.7um)
Column Temperature:	60
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.
Flow Rate:	0.3 mL/min
Solvent A:	100% water
Solvent B:	100% methanol
Chromatography Type:	Reversed phase

Analysis:

Analysis ID:	AN005436
Analysis Type:	MS
Chromatography ID:	CH004125
Has Mz:	1
Has Rt:	1
Rt Units:	Minutes
Results File:	ST003322_AN005436_Results.txt
Units:	Peak area

Analysis ID:	AN005437
Analysis Type:	MS
Chromatography ID:	CH004125
Has Mz:	1
Has Rt:	1
Rt Units:	Minutes
Results File:	ST003322_AN005437_Results.txt
Units:	Peak area