Summary of Study ST001797
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.
| Study ID | ST001797 |
| Study Title | SRM1957 validation using GC-XLE |
| Study Type | Untargeted MS anlaysis |
| Study Summary | We tested XLE quantification of chemicals in a non-fortified reference material: SRM-1957. Results show that XLE detected 29 out of 32 chemicals with certified or estimated reference values in the ng/kg range in SRM-1957; 16 out of 29 chemicals were quantified at >65% of the reference levels. |
| 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 |
| xin.hu2@emory.edu | |
| Phone | 4047275091 |
| Submit Date | 2021-05-05 |
| Raw Data Available | Yes |
| Raw Data File Type(s) | mzXML |
| Analysis Type Detail | GC-MS |
| Release Date | 2021-05-20 |
| Release Version | 1 |
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: | SU001874 |
| 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 |
|---|---|---|
| SA167194 | N1957_7 | SRM1957 |
| SA167195 | N1957_8 | SRM1957 |
| SA167196 | N1957_9 | SRM1957 |
| SA167197 | N1957_6 | SRM1957 |
| SA167198 | N1957_5 | SRM1957 |
| SA167199 | N1957_2 | SRM1957 |
| SA167200 | N1957_3 | SRM1957 |
| SA167201 | N1957_4 | SRM1957 |
| SA167202 | N1957_1 | SRM1957 |
| Showing results 1 to 9 of 9 |
Collection:
| Collection ID: | CO001867 |
| 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: | TR001887 |
| 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: | SP001880 |
| Sampleprep Summary: | Same as treatment |
Combined analysis:
| Analysis ID | AN002919 |
|---|---|
| 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: | CH002161 |
| 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: | MS002711 |
| Analysis ID: | AN002919 |
| 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 |
