Summary of Study ST001799

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.

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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 IDST001799
Study TitleRecovery of internal std in SRM-1957
Study TypeUntargeted MS anlaysis
Study SummaryValidation of XLE quantification using standard reference material. High recovery of [13C] labelled chemicals was obtained for important classes of environmental chemicals (PCB, PBDE, PAH, chlorinated pesticides) in NIST SRM-1957. Recoveries ranged from 110±7% for [13C10]mirex to 91 to 105% for congeners of universally [13C] labeled PCBs, PBDEs and chlorinated pesticides, with only [13C12]p,p’-dichlorodiphenyldichloroethylene (p,p’-DDE) having low recovery of 65±6%. Therefore, the simplified extraction procedure provides an efficient recovery of environment chemicals in an organic phase.
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 Date2021-05-05
Raw Data AvailableYes
Raw Data File Type(s)mzXML
Analysis Type DetailGC-MS
Release Date2021-05-20
Release Version1
Xin Hu Xin Hu
https://dx.doi.org/10.21228/M8VQ4D
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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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:SU001876
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 type
SA167260Blank_Buffer_M419_4calibration std
SA167261Blank_Buffer_M419_5calibration std
SA167262Blank_Buffer_M419_6calibration std
SA167263Blank_Buffer_M419_3calibration std
SA167264Blank_Buffer_M419_9calibration std
SA167265Blank_Buffer_M419_7calibration std
SA167266Blank_Buffer_M419_8calibration std
SA167267Blank_Buffer_M419_1calibration std
SA167268Blank_Buffer_M419_2calibration std
SA167212NIST1957_M419-4_3SRM1957
SA167213NIST1957_M419-5_1SRM1957
SA167214NIST1957_M419-5_3SRM1957
SA167215NIST1957_M419-4_2SRM1957
SA167216NIST1957_M419-5_2SRM1957
SA167217NIST1957_M419-3_3SRM1957
SA167218NIST1957_M419-2_3SRM1957
SA167219NIST1957_M419-3_1SRM1957
SA167220NIST1957_M419-1_1SRM1957
SA167221NIST1957_M419-6_1SRM1957
SA167222NIST1957_M419-4_1SRM1957
SA167223NIST1957_M419-6_3SRM1957
SA167224NIST1957_M419-8_3SRM1957
SA167225NIST1957_M419-9_1SRM1957
SA167226NIST1957_M419-9_2SRM1957
SA167227NIST1957_M419-9_3SRM1957
SA167228NIST1957_M419-8_2SRM1957
SA167229NIST1957_M419-8_1SRM1957
SA167230NIST1957_M419-2_2SRM1957
SA167231NIST1957_M419-7_1SRM1957
SA167232NIST1957_M419-7_2SRM1957
SA167233NIST1957_M419-7_3SRM1957
SA167234NIST1957_M419-6_2SRM1957
SA167235NIST1957_M419-3_2SRM1957
SA167236NIST1957_M419-2_1SRM1957
SA167237NIST1957_M419-11_2SRM1957
SA167238NIST1957_M419-12_1SRM1957
SA167239NIST1957_M419-12_2SRM1957
SA167240NIST1957_M419-12_3SRM1957
SA167241NIST1957_M419-11_1SRM1957
SA167242NIST1957_M419-10_3SRM1957
SA167243NIST1957_M419-1_2SRM1957
SA167244NIST1957_M419-1_3SRM1957
SA167245NIST1957_M419-10_1SRM1957
SA167246NIST1957_M419-10_2SRM1957
SA167247NIST1957_M419-13_1SRM1957
SA167248NIST1957_M419-11_3SRM1957
SA167249NIST1957_M419-15_3SRM1957
SA167250NIST1957_M419-16_1SRM1957
SA167251NIST1957_M419-13_2SRM1957
SA167252NIST1957_M419-16_3SRM1957
SA167253NIST1957_M419-15_2SRM1957
SA167254NIST1957_M419-16_2SRM1957
SA167255NIST1957_M419-15_1SRM1957
SA167256NIST1957_M419-14_1SRM1957
SA167257NIST1957_M419-13_3SRM1957
SA167258NIST1957_M419-14_3SRM1957
SA167259NIST1957_M419-14_2SRM1957
Showing results 1 to 57 of 57

Collection:

Collection ID:CO001869
Collection Summary:SRM1957 are non-fortified standard reference material of human serum developed for analysis organic contaminants. Aliquots were purchased from National Institute of Standards & Technology (NIST).
Sample Type:Blood (serum)

Treatment:

Treatment ID:TR001889
Treatment Summary:50 µL formic acid (Emprove® Essential DAC, Sigma-Aldrich) was added to 200 µL 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) 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. Two 13C labeled chemicals [13C12]PCB-28 and [13C12]PBB-153 were used as volumetric internal standards added to the final extract, and nine 13C labeled chemicals (99% isotope enrichment for each) were spiked as recovery standards to estimate chemical recovery efficiency by XLE: [13C12]PCB-101, [13C12]PCB-153, [13C12]PCB-180, [13C12]PBDE-47, [13C12]PBDE-99, [13C6]anthracene, [13C10]mirex, [13C6]cis-permethrin, and [13C12]p,p’-DDE.

Sample Preparation:

Sampleprep ID:SP001882
Sampleprep Summary:Same as treatment

Combined analysis:

Analysis ID AN002921
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:CH002163
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:MS002713
Analysis ID:AN002921
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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