Summary of Study ST001798

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 IDST001798
Study TitleSRM1957 validation using GC-XLE (2)
Study TypeUntargeted MS anlaysis
Study SummaryWe evaluated quantification using XLE by testing 68 different chemicals (PCB, PBDEs, chlorinated pesticides) in SRM-1958 using external calibration curves (0.05 to 2 ng/mL) and comparing measured values to the reference concentrations reported for SRM. We identified all 40 PCBs that are reported with a reference mass fraction (including certified values and non-certified estimates) in the range of 46.6 to 490 ng/kg in SRM-1958 certificate of analysis (issue date: 11 October 2018). Quantification without adjustment for recovery was reproducible with 29 PCB qualifications at >70% and 35 PCBs at >65% of the reference levels. Eleven out of 13 PBDE/PBBs and all 17 organochlorine pesticides were identifiable and reproducibly quantified in this experiment. Therefore, XLE provides sufficient recovery to support accurate absolute quantification of a broad range of environmental chemicals. Overall, XLE supported measurement of 68 out of the 70 chemicals that are in the ng/kg range in SRM-1958.
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:SU001875
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
SA167203N1958_7SRM1958
SA167204N1958_8SRM1958
SA167205N1958_9SRM1958
SA167206N1958_6SRM1958
SA167207N1958_5SRM1958
SA167208N1958_2SRM1958
SA167209N1958_3SRM1958
SA167210N1958_4SRM1958
SA167211N1958_1SRM1958
Showing results 1 to 9 of 9

Collection:

Collection ID:CO001868
Collection Summary:SRM1958 are 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:TR001888
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.

Sample Preparation:

Sampleprep ID:SP001881
Sampleprep Summary:Same as treatment

Combined analysis:

Analysis ID AN002920
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:CH002162
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:MS002712
Analysis ID:AN002920
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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