Summary of Study ST001874

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench,, where it has been assigned Project ID PR001182. The data can be accessed directly via it's Project DOI: 10.21228/M8XD6P This work is supported by NIH grant, U2C- DK119886.


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 IDST001874
Study TitleMetabolomics analysis of multiple samples on Agilent 6546-Part 1
Study TypeMetabolomics
Study SummaryMetabolomics analysis of multiple samples from human, trying to annotate the metabolites in them. Agilent 6546 LC-QTOF was used for metabolomics detection.
Dalian Institute Of Chemical Physics
LaboratoryLaboratory of High Resolution Separation/Analysis and Metabonomics
Last NameZheng
First NameFujian
AddressNo. 457 Zhongshan Road, Shahekou District, Dalian, Liaoning Province, China
Submit Date2021-06-18
Raw Data AvailableYes
Raw Data File Type(s)d
Analysis Type DetailLC-MS
Release Date2021-07-24
Release Version1
Fujian Zheng Fujian Zheng application/zip

Select appropriate tab below to view additional metadata details:


Project ID:PR001182
Project DOI:doi: 10.21228/M8XD6P
Project Title:Metabolomics analysis of multiple samples
Project Summary:Liquid chromatography–high resolution mass spectrometry (LC-HRMS) is the most popular platform for untargeted metabolomics methods, but annotating LC-HRMS data is a long-standing bottleneck that we are facing since years ago in metabolomics research. A wide variety of methods have been established to deal with the annotation issue. To date, however, there is a scarcity of efficient, systematic, and easy-to-handle tools that are tailored for metabolomics and exposome community. Herein, we developed a user-friendly and powerful stand-alone software, MetEx, to enable implementation of classical peak detection-based annotation and a brand-new annotation method based on targeted extraction algorithms. Especially the newly proposed annotation method of targeted extraction can identify more than 2 times more metabolites than traditional peak detection-based annotation methods because it reduces the loss of metabolite signal in the data preprocessing process.
Institute:Dalian Institute of Chemical Physics
Laboratory:Laboratory of High Resolution Separation/Analysis and Metabonomics
Last Name:Zheng
First Name:Fujian
Address:457 Zhongshan Road Dalian, China 116023, Dalian, Liaoning, 116021, China


Subject ID:SU001951
Subject Type:Human
Subject Species:Homo sapiens
Taxonomy ID:9606


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

mb_sample_id local_sample_id Source MS2 CE
SA174797Blood-15V-1Blood 15V
SA174798Blood-15V-6Blood 15V
SA174799Blood-15V-5Blood 15V
SA174800Blood-15V-2Blood 15V
SA174801Blood-15V-3Blood 15V
SA174802Blood-15V-4Blood 15V
SA174803Blood-30V-6Blood 30V
SA174804Blood-30V-5Blood 30V
SA174805Blood-30V-2Blood 30V
SA174806Blood-30V-1Blood 30V
SA174807Blood-30V-4Blood 30V
SA174808Blood-30V-3Blood 30V
SA174809Blood-45V-6Blood 45V
SA174810Blood-45V-5Blood 45V
SA174811Blood-45V-2Blood 45V
SA174812Blood-45V-4Blood 45V
SA174813Blood-45V-1Blood 45V
SA174814Blood-45V-3Blood 45V
SA174815HepG2-15V-5HepG2 cells 15V
SA174816HepG2-15V-6HepG2 cells 15V
SA174817HepG2-15V-4HepG2 cells 15V
SA174818HepG2-15V-3HepG2 cells 15V
SA174819HepG2-15V-1HepG2 cells 15V
SA174820HepG2-15V-2HepG2 cells 15V
SA174821HepG2-30V-5HepG2 cells 30V
SA174822HepG2-30V-6HepG2 cells 30V
SA174823HepG2-30V-4HepG2 cells 30V
SA174824HepG2-30V-1HepG2 cells 30V
SA174825HepG2-30V-3HepG2 cells 30V
SA174826HepG2-30V-2HepG2 cells 30V
SA174827HepG2-45V-6HepG2 cells 45V
SA174828HepG2-45V-5HepG2 cells 45V
SA174829HepG2-45V-4HepG2 cells 45V
SA174830HepG2-45V-1HepG2 cells 45V
SA174831HepG2-45V-2HepG2 cells 45V
SA174832HepG2-45V-3HepG2 cells 45V
SA174833Urine-15V-5Urine 15V
SA174834Urine-15V-4Urine 15V
SA174835Urine-15V-6Urine 15V
SA174836Urine-15V-3Urine 15V
SA174837Urine-15V-1Urine 15V
SA174838Urine-15V-2Urine 15V
SA174839Urine-30V-5Urine 30V
SA174840Urine-30V-4Urine 30V
SA174841Urine-30V-6Urine 30V
SA174842Urine-30V-3Urine 30V
SA174843Urine-30V-1Urine 30V
SA174844Urine-30V-2Urine 30V
SA174845Urine-45V-6Urine 45V
SA174846Urine-45V-5Urine 45V
SA174847Urine-45V-3Urine 45V
SA174848Urine-45V-1Urine 45V
SA174849Urine-45V-2Urine 45V
SA174850Urine-45V-4Urine 45V
Showing results 1 to 54 of 54


Collection ID:CO001944
Collection Summary:NIST SRM 1950 was purchased from NIST, and HepG2 cells were purchased from the Chinese Tissue Culture Collections (CTCC, Shanghai, China). Urine was collected from volunteers.
Sample Type:Blood (plasma), Urine, HepG2 cells
Storage Conditions:-80℃


Treatment ID:TR001963
Treatment Summary:No treatment

Sample Preparation:

Sampleprep ID:SP001957
Sampleprep Summary:Plasma (NIST SRM 1950): A 240 μL volume of Mix-IS-ACN was added to 60 μL of NIST SRM 1950 for protein precipitation. Then, the sample was vortexed for 60 s and centrifuged for 10 min at 15,000 g and 4 °C. Then, 250 μL of supernatant was transferred to a new centrifuge tube for lyophilization. The residue was reconstituted with 60 μL of 90% H2O/CH3OH (v/v). Urine: A 60 μL sample of urine was centrifuged for 10 min at 15,000 g and 4 °C, and the supernatant was transferred to a new centrifuge tube. Then, 30 μL Mix-IS-MeOH was added to the same centrifuge tube, and the mixture was thoroughly combined on a vortex mixer for 60 s. HepG2: HepG2 cells were purchased from the Chinese Tissue Culture Collections (CTCC, Shanghai, China) and cultured in Dulbecco’s modified Eagle’s medium (DMEM, Gibco) supplemented with 10% fetal bovine serum (FBS, Gibco), 100 IU/ml penicillin and 100 µg/ml streptomycin (Gibco). These cells were cultured at 37 °C in a humidified 5% CO2 atmosphere and treated within 24 hours after the confluence of cells reached 80%. The culture media of the cells was removed, and the cells were washed three times in phosphate-buffered saline (PBS). Then, the cells were quickly frozen in liquid nitrogen and stored at -80 °C before extraction. Then, 1 mL 80% CH3OH/H2O (v/v) was added to the cells, and the cells were scraped with extraction solvent. Both the extract and cell/debris suspension were transferred to a clean tube and thoroughly mixed on a vortex mixer for 120 s. Ultrasonication at 30 Hz for 2 × 10 s was performed. After being allowed to settle for 10 min, the cell extraction solution was centrifuged for 15 min at 15,000 g and 4 °C. Then, 800 μL of supernatant was transferred to a new centrifuge tube for lyophilization. The residue was reconstituted with 40 μL of Mix-IS-MeOH.

Combined analysis:

Analysis ID AN003036
Analysis type MS
Chromatography type Reversed phase
Chromatography system Agilent 1290 Infinity
Column Waters Acquity BEH C8 (100 x 2.1mm,1.7um)
MS instrument type QTOF
MS instrument name Agilent 6456 Q-TOF
Units peak area


Chromatography ID:CH002249
Instrument Name:Agilent 1290 Infinity
Column Name:Waters Acquity BEH C8 (100 x 2.1mm,1.7um)
Column Temperature:50
Flow Rate:0.35 mL/min
Chromatography Type:Reversed phase


MS ID:MS002823
Analysis ID:AN003036
Instrument Name:Agilent 6456 Q-TOF
Instrument Type:QTOF
MS Comments:the capillary voltage was 3.5 kV, the sheath gas temperature and gas temperature were 350 and 325 °C, respectively. Sheath gas flow and gas flow were 11 and 7 L/min, respectively. Nebulizer was set as 35 psi. The data was processed by XCMS, MS-DIAL, MZmine 2 and MetEx.