Summary of Study ST001787

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 PR001136. The data can be accessed directly via it's Project DOI: 10.21228/M8VQ4D 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 IDST001787
Study TitleGC-XLE method development: dSPE and MgSO4 as clean-up for sample preparation
Study TypeUntargeted MS anlaysis
Study SummaryCompared to using dispersive SPE (dSPE) based on the QuEChERS procedure, we found similar reproducibility using high purity MgSO4 to analyze standard reference material (SRM) of human serum and human plasma samples and slightly higher recovery of targeted chemicals using MgSO4. To avoid contamination by environmental chemicals in solvents and reagents used for QuEChERS, we chose to use high purity MgSO4 to remove water-soluble interferences.
Institute
Emory University
DepartmentMedicine, Pulmonary
LaboratoryDean Jones
Last NameHu
First NameXin
AddressEmory University Whitehead building (Rm 225), 615 Michael Street
Emailxin.hu2@emory.edu
Phone4047275091
Submit Date2021-05-04
Raw Data AvailableYes
Raw Data File Type(s)mzXML
Analysis Type DetailGC-MS
Release Date2021-05-21
Release Version1
Xin Hu Xin Hu
https://dx.doi.org/10.21228/M8VQ4D
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

Select appropriate tab below to view additional metadata details:

Project:

Project ID:PR001136
Project DOI:doi: 10.21228/M8VQ4D
Project Title:A scalable workflow for the human exposome
Project Type:Untargeted GC-MS quantitative analysis
Project Summary:Complementing the genome with an understanding of the human exposome is an important challenge for contemporary science and technology. Tens of thousands of chemicals are used in commerce, yet cost for targeted environmental chemical analysis limits surveillance to a few hundred known hazards. To overcome limitations which prevent scaling to thousands of chemicals, we developed a single-step express liquid extraction (XLE), gas chromatography high-resolution mass spectrometry (GC-HRMS) analysis and computational pipeline to operationalize the human exposome. We show that the workflow supports quantification of environmental chemicals in human plasma (200 µL) and tissue (≤ 100 mg) samples. The method also provides high resolution, sensitivity and selectivity for exposome epidemiology of mass spectral features without a priori knowledge of chemical identity. The simplicity of the method can facilitate harmonization of environmental biomonitoring between laboratories and enable population level human exposome research with limited sample volume.
Institute:Emory University
Department:Medicine, Pulmonary
Laboratory:Dean Jones
Last Name:Hu
First Name:Xin
Address:Emory University Whitehead building (Rm 225), 615 Michael Street, Atlanta, Georgia, 30322, USA
Email:xin.hu2@emory.edu
Phone:4047275091
Funding Source:This study was supported by the NIEHS, U2C ES030163 (DPJ), U2C ES030859 (DIW) and P30 ES019776 (CJM), NIDDK RC2 DK118619 (KNL), NHLBI R01 HL086773 (DPJ), US Department of Defense W81XWH2010103 (DPJ), and the Chris M. Carlos and Catharine Nicole Jockisch Carlos Endowment Fund in Primary Sclerosing Cholangitis (PSC) (KNL).
Contributors:Xin Hu, Douglas I. Walker, Yongliang Liang, M. Ryan Smith, Michael L. Orr, Brian D. Juran, Chunyu Ma, Karan Uppal, Michael Koval, Greg S. Martin, David C. Neujahr, Carmen J. Marsit, Young-Mi Go, Kurt Pennell, Gary W. Miller, Konstantinos N. Lazaridis, Dean P. Jones

Subject:

Subject ID:SU001864
Subject Type:Human
Subject Species:Homo sapiens
Taxonomy ID:9606

Factors:

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

mb_sample_id local_sample_id cleanup source
SA166453CHDWB-7_dSPE_2dSPE CHDWB plasma
SA166454CHDWB-7_dSPE_3dSPE CHDWB plasma
SA166455CHDWB-7_dSPE_4dSPE CHDWB plasma
SA166456CHDWB-8_dSPE_1dSPE CHDWB plasma
SA166457CHDWB-7_dSPE_1dSPE CHDWB plasma
SA166458CHDWB-6_dSPE_3dSPE CHDWB plasma
SA166459CHDWB-10_dSPE_4dSPE CHDWB plasma
SA166460CHDWB-6_dSPE_1dSPE CHDWB plasma
SA166461CHDWB-10_dSPE_2dSPE CHDWB plasma
SA166462CHDWB-8_dSPE_2dSPE CHDWB plasma
SA166463CHDWB-10_dSPE_3dSPE CHDWB plasma
SA166464CHDWB-6_dSPE_2dSPE CHDWB plasma
SA166465CHDWB-10_dSPE_1dSPE CHDWB plasma
SA166466CHDWB-8_dSPE_3dSPE CHDWB plasma
SA166467CHDWB-9_dSPE_3dSPE CHDWB plasma
SA166468CHDWB-9_dSPE_4dSPE CHDWB plasma
SA166469CHDWB-8_dSPE_4dSPE CHDWB plasma
SA166470CHDWB-9_dSPE_2dSPE CHDWB plasma
SA166471CHDWB-9_dSPE_1dSPE CHDWB plasma
SA166472NIST1958-8_dSPE_4dSPE SRM1958
SA166473NIST1958-8_dSPE_3dSPE SRM1958
SA166474NIST1958-8_dSPE_2dSPE SRM1958
SA166475NIST1958-8_dSPE_1dSPE SRM1958
SA166476NIST1958-9_dSPE_4dSPE SRM1958
SA166477NIST1958-10_dSPE_2dSPE SRM1958
SA166478NIST1958-7_dSPE_4dSPE SRM1958
SA166479NIST1958-9_dSPE_3dSPE SRM1958
SA166480NIST1958-9_dSPE_2dSPE SRM1958
SA166481NIST1958-9_dSPE_1dSPE SRM1958
SA166482NIST1958-6_dSPE_4dSPE SRM1958
SA166483NIST1958-10_dSPE_3dSPE SRM1958
SA166484NIST1958-10_dSPE_4dSPE SRM1958
SA166485NIST1958-10_dSPE_1dSPE SRM1958
SA166486NIST1958-6_dSPE_1dSPE SRM1958
SA166487NIST1958-6_dSPE_2dSPE SRM1958
SA166488NIST1958-7_dSPE_2dSPE SRM1958
SA166489NIST1958-7_dSPE_1dSPE SRM1958
SA166490NIST1958-6_dSPE_3dSPE SRM1958
SA166491NIST1958-7_dSPE_3dSPE SRM1958
SA166410CHDWB-4_MgSO4_1MgSO4 CHDWB plasma
SA166411CHDWB-3_MgSO4_4MgSO4 CHDWB plasma
SA166412CHDWB-3_MgSO4_2MgSO4 CHDWB plasma
SA166413CHDWB-4_MgSO4_2MgSO4 CHDWB plasma
SA166414CHDWB-3_MgSO4_3MgSO4 CHDWB plasma
SA166415CHDWB-4_MgSO4_4MgSO4 CHDWB plasma
SA166416CHDWB-5_MgSO4_4MgSO4 CHDWB plasma
SA166417CHDWB-5_MgSO4_3MgSO4 CHDWB plasma
SA166418CHDWB-5_MgSO4_2MgSO4 CHDWB plasma
SA166419CHDWB-3_MgSO4_1MgSO4 CHDWB plasma
SA166420CHDWB-4_MgSO4_3MgSO4 CHDWB plasma
SA166421CHDWB-5_MgSO4_1MgSO4 CHDWB plasma
SA166422CHDWB-1_MgSO4_3MgSO4 CHDWB plasma
SA166423CHDWB-1_MgSO4_2MgSO4 CHDWB plasma
SA166424CHDWB-2_MgSO4_4MgSO4 CHDWB plasma
SA166425CHDWB-1_MgSO4_4MgSO4 CHDWB plasma
SA166426CHDWB-1_MgSO4_1MgSO4 CHDWB plasma
SA166427CHDWB-2_MgSO4_3MgSO4 CHDWB plasma
SA166428CHDWB-2_MgSO4_1MgSO4 CHDWB plasma
SA166429CHDWB-2_MgSO4_2MgSO4 CHDWB plasma
SA166430NIST1958-2_MgSO4_3MgSO4 SRM1958
SA166431NIST1958-3_MgSO4_1MgSO4 SRM1958
SA166432NIST1958-3_MgSO4_2MgSO4 SRM1958
SA166433NIST1958-2_MgSO4_4MgSO4 SRM1958
SA166434NIST1958-2_MgSO4_1MgSO4 SRM1958
SA166435NIST1958-1_MgSO4_2MgSO4 SRM1958
SA166436NIST1958-3_MgSO4_3MgSO4 SRM1958
SA166437NIST1958-1_MgSO4_3MgSO4 SRM1958
SA166438NIST1958-1_MgSO4_4MgSO4 SRM1958
SA166439NIST1958-2_MgSO4_2MgSO4 SRM1958
SA166440NIST1958-4_MgSO4_4MgSO4 SRM1958
SA166441NIST1958-5_MgSO4_4MgSO4 SRM1958
SA166442NIST1958-5_MgSO4_3MgSO4 SRM1958
SA166443NIST1958-1_MgSO4_1MgSO4 SRM1958
SA166444NIST1958-5_MgSO4_2MgSO4 SRM1958
SA166445NIST1958-5_MgSO4_1MgSO4 SRM1958
SA166446NIST1958-4_MgSO4_1MgSO4 SRM1958
SA166447NIST1958-4_MgSO4_2MgSO4 SRM1958
SA166448NIST1958-4_MgSO4_3MgSO4 SRM1958
SA166449NIST1958-3_MgSO4_4MgSO4 SRM1958
SA166450Isooctane_4QC std/solvent
SA166451Isooctane_1QC std/solvent
SA166452ExSTD5QC std/solvent
Showing results 1 to 82 of 82

Collection:

Collection ID:CO001857
Collection Summary:Ethylenediaminetetraacetic acid (EDTA)-treated plasma samples were collected following standard operating procedures. Two samples were randomly selected from archival samples obtained from the Center for Health Discovery and Well Being (CHDWB) cohort of approximately 750 individuals and pooled to complete the test of XLE method development. The original study was conducted under Emory Investigational Review Board (IRB approval No. 00007243) and included both genders and individuals self-identifying as white, black, Hispanic and Asian. SRM1958 are standard reference material of human serum fortified with organic contaminants and were purchased from National Institute of Standards & Technology (NIST).
Sample Type:Blood (plasma)

Treatment:

Treatment ID:TR001877
Treatment Summary:For pooled plasma or SRM1958, 50 µL formic acid (Emprove® Essential DAC, Sigma-Aldrich) was added to 200 µL plasma/SRM aliquots and immediately followed by addition of 200 µL hexane – ethyl acetate (2:1 v/v, ≥99% pure, Sigma-Aldrich) containing the internal standards (final concentration: 1 ng/mL). The sample mixture was shaken vigorously on ice using multi-tube vortexer (VWR VX-2500) for 1 h and centrifuged at 1000 g, 4 °C for 10 min. The sample mixture was chilled during entire extraction procedure. The organic supernatant was transferred to a new tube with 25 mg MgSO4 (≥99.99% pure, Sigma-Aldrich), or dSPE (Restek Catalog 26125) for testing of QuEChERS based procedure, and vortexed vigorously to remove water. After 10 min centrifugation at 1000 g, 80 µL of the final supernatant was spiked with instrumental internal standards (final concentration: 1 ng/mL) for analysis.

Sample Preparation:

Sampleprep ID:SP001870
Sampleprep Summary:Same as treatment

Combined analysis:

Analysis ID AN002898
Analysis type MS
Chromatography type GC
Chromatography system Thermo Trace 1310
Column Agilent DB5-MS (15m x 0.25mm,0.25um)
MS Type EI
MS instrument type Orbitrap
MS instrument name Thermo Q Exactive Orbitrap
Ion Mode POSITIVE
Units raw intensity

Chromatography:

Chromatography ID:CH002149
Chromatography Summary:Samples were analyzed with three injections using GC-HRMS with a Thermo Scientific Q Exactive GC hybrid quadrupole Orbitrap mass spectrometer with 2 µL per injection. A capillary DB-5MS column (15 m × 0.25 mm × 0.25 µm film thickness) was used with the following temperature program: hold 75 °C for 1 min, 25 °C/min to 180 °C, 6 °C/min to 250 °C, 20 °C/min to 350 °C and hold for 5 min. The flow rate of the helium carrier gas was 1 mL/min. Ion source and transfer line temperatures were 250°C and 280°C, respectively. Data were collected from 3 to 24.37 min with positive electron ionization (EI) mode (+70 eV), scanning from m/z 85.0000 to 850.0000 with a resolution of 60,000.
Instrument Name:Thermo Trace 1310
Column Name:Agilent DB5-MS (15m x 0.25mm,0.25um)
Chromatography Type:GC

MS:

MS ID:MS002690
Analysis ID:AN002898
Instrument Name:Thermo Q Exactive Orbitrap
Instrument Type:Orbitrap
MS Type:EI
MS Comments:Data were collected from 3 to 24.37 min with positive electron ionization (EI) mode (+70 eV), scanning from m/z 85.0000 to 850.0000 with a resolution of 60,000. Raw data were examined by checking signal-to-noise ratio, peak shape and spectral information for surrogate and internal standards using a 5 ppm m/z tolerance and 30 s retention time window in xCalibur Qualbrowser software. Data extraction was performed by XCMS to generate about 40,000 chemical features identified by spectral m/z and retention time.
Ion Mode:POSITIVE
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