Summary of Study ST002103

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 PR001332. The data can be accessed directly via it's Project DOI: 10.21228/M8J980 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 IDST002103
Study TitleNC HHEAR Hub Pilot Study within the HHEAR Consortium
Study TypeC18 Reversed-Phase Broad Spectrum Metabolomics
Study SummaryThis data generation, and subsequent data analysis was conducted by the NC HHEAR Hub as part of a larger HHEAR Consortium Pilot Study. A goal of this study to compare the metabolite identifications and annotations provided by HHEAR Consortium Laboratories as well as non-HHEAR Consortium Laboratories.  Urine samples were provided by the Duke HHEAR Hub.  This included pools of 3 spot urines collected over 48 hours, which were selected based on maximum overlap of collected data on other exposure matrices (targeted PFAS panel (serum), passive air sampling, wristband data). Dr. Yuan Li of the NC HHEAR Hub had primary responsibility for the generation of the untargeted data.
Institute
University of North Carolina at Chapel Hill
DepartmentNutrition Research Institute
LaboratoryUntargeted Resource Laboratory for the NC HHEAR Hub
Last NameLi
First NameYuan
AddressNutrition Research Institute, UNC-CH, 500 Laureate Way, Kannapolis, NC 28081
Emailyuanyli4@unc.edu
Phone984-377-0693
Submit Date2022-02-07
Raw Data AvailableYes
Analysis Type DetailLC-MS
Release Date2023-02-21
Release Version1
Yuan Li Yuan Li
https://dx.doi.org/10.21228/M8J980
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

Select appropriate tab below to view additional metadata details:

Project:

Project ID:PR001332
Project DOI:doi: 10.21228/M8J980
Project Title:NC HHEAR Hub Pilot Study within the HHEAR Consortium
Project Type:C18 Reversed-Phase Broad Spectrum Metabolomics
Project Summary:This data generation, and subsequent data analysis was conducted by the NC HHEAR Hub as part of a larger HHEAR Consortium Pilot Study. A goal of this study to compare the metabolite identifications and annotations provided by HHEAR Consortium Laboratories as well as non-HHEAR Consortium Laboratories.  Urine samples were provided by the Duke HHEAR Hub.  This included pools of 3 spot urines collected over 48 hours, which were selected based on maximum overlap of collected data on other exposure matrices (targeted PFAS panel (serum), passive air sampling, wristband data). Dr. Yuan Li of the NC HHEAR Hub had primary responsibility for the generation of the untargeted data.
Institute:NC HHEAR Hub
Department:Untargeted Analysis
Laboratory:Sumner Lab
Last Name:Sumner
First Name:Susan
Address:Nutrition Research Institute, UNC-CH,500 Laureate Way, Kannapolis, NC 28081
Email:susan_sumner@unc.edu
Phone:919-622-4456
Contributors:North Carolina Human Health Exposure Analysis Resource Hub: Research Triangle Institute: Fennell T, University of North Carolina at Chapel Hill: Sumner S, University of North Carolina at Charlotte: Du X; U2C ES030857

Subject:

Subject ID:SU002188
Subject Type:Human
Subject Species:Homo sapiens
Taxonomy ID:9606
Species Group:Mammals

Factors:

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

mb_sample_id local_sample_id Sample Type
SA201453--
SA201454B_5Blank
SA201455B_6Blank
SA201456B_4Blank
SA201457B_2Blank
SA201458B_3Blank
SA201459B_1Blank
SA201460HHEAR_H1_1HHEAR reference material
SA201461HHEAR_H1_2HHEAR reference material
SA201462HHEAR_H2_3HHEAR reference material
SA201463HHEAR_H2_2HHEAR reference material
SA201464HHEAR_H2_1HHEAR reference material
SA201465HHEAR_H1_3HHEAR reference material
SA201466NIST_3673_2NIST reference material
SA201467NIST_3673_1NIST reference material
SA201468NIST_3672_1NIST reference material
SA201469NIST_3672_2NIST reference material
SA201470SP_2Study pool
SA201471SP_3Study pool
SA201472SP_1Study pool
SA201473SP_6Study pool
SA201474SP_4Study pool
SA201475SP_5Study pool
SA201476S_43Study sample
SA201477S_44Study sample
SA201478S_42Study sample
SA201479S_41Study sample
SA201480S_39Study sample
SA201481S_40Study sample
SA201482S_45Study sample
SA201483S_47Study sample
SA201484S_51Study sample
SA201485S_52Study sample
SA201486S_50Study sample
SA201487S_49Study sample
SA201488S_48Study sample
SA201489S_46Study sample
SA201490S_37Study sample
SA201491S_12Study sample
SA201492S_11Study sample
SA201493S_10Study sample
SA201494S_13Study sample
SA201495S_14Study sample
SA201496S_17Study sample
SA201497S_16Study sample
SA201498S_15Study sample
SA201499S_9Study sample
SA201500S_8Study sample
SA201501S_3Study sample
SA201502S_2Study sample
SA201503S_1Study sample
SA201504S_4Study sample
SA201505S_5Study sample
SA201506S_7Study sample
SA201507S_6Study sample
SA201508S_18Study sample
SA201509S_19Study sample
SA201510S_31Study sample
SA201511S_30Study sample
SA201512S_29Study sample
SA201513S_32Study sample
SA201514S_33Study sample
SA201515S_36Study sample
SA201516S_35Study sample
SA201517S_34Study sample
SA201518S_28Study sample
SA201519S_27Study sample
SA201520S_22Study sample
SA201521S_21Study sample
SA201522S_20Study sample
SA201523S_23Study sample
SA201524S_24Study sample
SA201525S_26Study sample
SA201526S_25Study sample
SA201527S_38Study sample
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Collection:

Collection ID:CO002181
Collection Summary:Urine samples were provided by the Duke HHEAR Hub.  This included pools of 3 spot urines collected over 48 hours, which were selected based on maximum overlap of collected data on other exposure matrices (targeted PFAS panel (serum), passive air sampling, wristband data).
Sample Type:Urine
Storage Conditions:-80℃

Treatment:

Treatment ID:TR002200
Treatment Summary:N/A

Sample Preparation:

Sampleprep ID:SP002194
Sampleprep Summary:NC HHEAR hub received 52 aliquots of de-identified urine samples (100 µl each), a 1.5-ml study pool sample, a 0.5-ml HHEAR-1 (age 18-30), a 0.5-ml HHEAR-2 (age 50+), a 0.5-ml NIST-3672, and a 0.5-ml NIST-3673. Each urine sample (50 uL) including study samples, study pools, HHEAR-1, HHEAR-2, NIST-3672, NIST-3673 was transferred into a pre-labeled 2.0 ml Lo-Bind Eppendorf tube and mixed with 400 µL of methanol containing 500 ng/ml tryptophan-d5. Blanks were made by using 50 µL of LC-MS grade water and processed in the same way as the urine samples. All samples were vortexed for 2 min at 5000 rpm at room temperature. After incubation at 4 °C for 10 min and then centrifuging at 4 °C and 16,000 rcf for 10 min, 350 µL of the supernatant was dried under Speed Vac overnight. Right before LC-MS data acquisition, dried samples were reconstituted using 100 µL water-methanol (95:5, v/v). The reconstituted samples were vortexed at 5000 rpm for 10 min and centrifuged at 4 °C at 16,000 rcf for 10 min. Supernatants were transferred to autosampler vials and were analyzed by injecting 5 µL onto the LC-MS column for untargeted analysis. Metabolomics data were acquired on a Vanquish UHPLC system coupled to a Q Exactive™ HF-X Hybrid Quadrupole-Orbitrap Mass Spectrometer (Thermo Fisher Scientific, San Jose, CA). Metabolites were separated via an HSS T3 C18 column (2.1 × 100 mm, 1.7 µm, Waters Corporation) at 50 °C with binary mobile phase of water (A) and methanol (B), each containing 0.1% formic acid (v/v). The UHPLC linear gradient started from 2% B, and increased to 100% B in 16 min, then held for 4 min, with the flow rate at 400 µL/min. Untargeted data was acquired from 70 to 1050 m/z in positive and negative mode using data-dependent acquisition mode.
Processing Storage Conditions:On ice
Extract Storage:Described in summary

Combined analysis:

Analysis ID AN003437 AN003438
Analysis type MS MS
Chromatography type Reversed phase Reversed phase
Chromatography system Thermo Vanquish Thermo Vanquish
Column Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,3um) Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,3um)
MS Type ESI ESI
MS instrument type Orbitrap Orbitrap
MS instrument name Thermo Q Exactive HF-X Orbitrap Thermo Q Exactive HF-X Orbitrap
Ion Mode POSITIVE NEGATIVE
Units Voltage Voltage

Chromatography:

Chromatography ID:CH002540
Chromatography Summary:Reverse phase
Instrument Name:Thermo Vanquish
Column Name:Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,3um)
Column Pressure:6000-10000 psi
Column Temperature:50
Flow Gradient:Time(min) Flow Rate %A %B Curve 1. 0 0.4 99.0 1.0 5 2. 1.00 0.4 99.0 1.0 5 3. 16.00 0.4 1.0 99.0 5 4. 19.00 0.4 1.0 99.0 5 5. 19.50 0.4 99.0 1.0 5 6. 22.00 0.4 99.0 1.0 5
Flow Rate:0.4 ml/min
Injection Temperature:8
Internal Standard:Tryptophan-d5
Solvent A:100% water; 0.1% formic acid
Solvent B:100% methanol; 0.1% formic acid
Analytical Time:22 min
Randomization Order:Randomized
Chromatography Type:Reversed phase

MS:

MS ID:MS003200
Analysis ID:AN003437
Instrument Name:Thermo Q Exactive HF-X Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:Instrument: Thermo Q Exactive HFx Software: Xcalibur 4.1.31.9 for data acquisition; Progenesis QI 2.1 for data preprocessing
Ion Mode:POSITIVE
Capillary Temperature:320 °C
Collision Energy:20-45, ramp
Collision Gas:N2
Dry Gas Flow:55
Dry Gas Temp:400°C
Fragmentation Method:CID
Mass Accuracy:5 ppm
Spray Voltage:3.5 KV
Dataformat:Profile
Desolvation Gas Flow:55
  
MS ID:MS003201
Analysis ID:AN003438
Instrument Name:Thermo Q Exactive HF-X Orbitrap
Instrument Type:Orbitrap
MS Type:ESI
MS Comments:Instrument: Thermo Q Exactive HFx Software: Xcalibur 4.1.31.9 for data acquisition; Progenesis QI 2.1 for data preprocessing
Ion Mode:NEGATIVE
Capillary Temperature:320 °C
Collision Energy:20-45, ramp
Collision Gas:N2
Dry Gas Flow:55
Dry Gas Temp:400°C
Fragmentation Method:CID
Mass Accuracy:5 ppm
Spray Voltage:3.0 KV
Dataformat:Profile
Desolvation Gas Flow:55
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