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 IDST003322
Study TitleEBC metabolomics in non-small cell lung cancer patients and control individuals
Study SummaryA 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 Namesha
First NameWang
AddressNo. 5 Yushan Road, Qingdao, Shandong, China
Emailwangsha@stu.ouc.edu.cn
Phone18851091031
Submit Date2024-06-16
Raw Data AvailableYes
Raw Data File Type(s)raw(Thermo)
Analysis Type DetailLC-MS
Release Date2024-08-01
Release Version1
Wang sha Wang sha
https://dx.doi.org/10.21228/M8JZ41
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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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

Factors:

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

mb_sample_id local_sample_id Sample source Sample type
SA360397H14-negexhaled breath condensate control
SA360398H23-negexhaled breath condensate control
SA360399H21-negexhaled breath condensate control
SA360400H20-negexhaled breath condensate control
SA360401H18-negexhaled breath condensate control
SA360402H17-negexhaled breath condensate control
SA360403H16-negexhaled breath condensate control
SA360404H15-negexhaled breath condensate control
SA360405B13-posexhaled breath condensate control
SA360406H13-negexhaled breath condensate control
SA360407H7-posexhaled breath condensate control
SA360408H15-posexhaled breath condensate control
SA360409H14-posexhaled breath condensate control
SA360410H13-posexhaled breath condensate control
SA360411H12-posexhaled breath condensate control
SA360412H10-posexhaled breath condensate control
SA360413H9-posexhaled breath condensate control
SA360414H8-posexhaled breath condensate control
SA360415H6-posexhaled breath condensate control
SA360416H17-posexhaled breath condensate control
SA360417H5-posexhaled breath condensate control
SA360418H4-posexhaled breath condensate control
SA360419H3-posexhaled breath condensate control
SA360420H2-posexhaled breath condensate control
SA360421H1-posexhaled breath condensate control
SA360422B33-posexhaled breath condensate control
SA360423B32-posexhaled breath condensate control
SA360424H16-posexhaled breath condensate control
SA360425H18-posexhaled breath condensate control
SA360426H12-negexhaled breath condensate control
SA360427H3-negexhaled breath condensate control
SA360428H10-negexhaled breath condensate control
SA360429H9-negexhaled breath condensate control
SA360430H8-negexhaled breath condensate control
SA360431H7-negexhaled breath condensate control
SA360432H6-negexhaled breath condensate control
SA360433H5-negexhaled breath condensate control
SA360434H4-negexhaled breath condensate control
SA360435H2-negexhaled breath condensate control
SA360436H20-posexhaled breath condensate control
SA360437H1-negexhaled breath condensate control
SA360438B33-negexhaled breath condensate control
SA360439B32-negexhaled breath condensate control
SA360440B21-negexhaled breath condensate control
SA360441B21-posexhaled breath condensate control
SA360442H23-posexhaled breath condensate control
SA360443H21-posexhaled breath condensate control
SA360444B13-negexhaled breath condensate control
SA360337T29-posexhaled breath condensate NSCLC
SA360338T14-posexhaled breath condensate NSCLC
SA360339T15-posexhaled breath condensate NSCLC
SA360340T16-posexhaled breath condensate NSCLC
SA360341T17-posexhaled breath condensate NSCLC
SA360342T19-posexhaled breath condensate NSCLC
SA360343T22-posexhaled breath condensate NSCLC
SA360344T23-posexhaled breath condensate NSCLC
SA360345T24-posexhaled breath condensate NSCLC
SA360346T25-posexhaled breath condensate NSCLC
SA360347T26-posexhaled breath condensate NSCLC
SA360348T27-posexhaled breath condensate NSCLC
SA360349T28-posexhaled breath condensate NSCLC
SA360350T31-posexhaled breath condensate NSCLC
SA360351T10-posexhaled breath condensate NSCLC
SA360352T34-posexhaled breath condensate NSCLC
SA360353T35-posexhaled breath condensate NSCLC
SA360354T36-posexhaled breath condensate NSCLC
SA360355T37-posexhaled breath condensate NSCLC
SA360356T38-posexhaled breath condensate NSCLC
SA360357T9-negexhaled breath condensate NSCLC
SA360358T8-negexhaled breath condensate NSCLC
SA360359T6-negexhaled breath condensate NSCLC
SA360360T5-negexhaled breath condensate NSCLC
SA360361T4-negexhaled breath condensate NSCLC
SA360362T3-negexhaled breath condensate NSCLC
SA360363T2-negexhaled breath condensate NSCLC
SA360364T1-negexhaled breath condensate NSCLC
SA360365T11-posexhaled breath condensate NSCLC
SA360366T12-posexhaled breath condensate NSCLC
SA360367T9-posexhaled breath condensate NSCLC
SA360368T22-negexhaled breath condensate NSCLC
SA360369T38-negexhaled breath condensate NSCLC
SA360370T37-negexhaled breath condensate NSCLC
SA360371T36-negexhaled breath condensate NSCLC
SA360372T35-negexhaled breath condensate NSCLC
SA360373T34-negexhaled breath condensate NSCLC
SA360374T31-negexhaled breath condensate NSCLC
SA360375T29-negexhaled breath condensate NSCLC
SA360376T28-negexhaled breath condensate NSCLC
SA360377T27-negexhaled breath condensate NSCLC
SA360378T26-negexhaled breath condensate NSCLC
SA360379T25-negexhaled breath condensate NSCLC
SA360380T8-posexhaled breath condensate NSCLC
SA360381T23-negexhaled breath condensate NSCLC
SA360382T24-negexhaled breath condensate NSCLC
SA360383T19-negexhaled breath condensate NSCLC
SA360384T1-posexhaled breath condensate NSCLC
SA360385T6-posexhaled breath condensate NSCLC
SA360386T5-posexhaled breath condensate NSCLC
SA360387T17-negexhaled breath condensate NSCLC
SA360388T3-posexhaled breath condensate 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.

Combined analysis:

Analysis ID AN005436 AN005437
Analysis type MS MS
Chromatography type Reversed phase Reversed phase
Chromatography system Thermo Dionex Ultimate 3000 Thermo Dionex Ultimate 3000
Column Waters ACQUITY UPLC BEH C18 (50 x 2.1mm,1.7um) Waters ACQUITY UPLC BEH C18 (50 x 2.1mm,1.7um)
MS Type ESI ESI
MS instrument type Orbitrap Orbitrap
MS instrument name Thermo Q Exactive Focus Thermo Q Exactive Focus
Ion Mode NEGATIVE POSITIVE
Units Peak area Peak area

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

MS:

MS ID:MS005162
Analysis ID:AN005436
Instrument Name:Thermo Q Exactive Focus
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:Xcalibur Progenesis QI
Ion Mode:NEGATIVE
  
MS ID:MS005163
Analysis ID:AN005437
Instrument Name:Thermo Q Exactive Focus
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:Xcalibur Progenesis QI
Ion Mode:POSITIVE
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