Summary of Study ST000544

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 PR000398. The data can be accessed directly via it's Project DOI: 10.21228/M8M89N This work is supported by NIH grant, U2C- DK119886.

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Study IDST000544
Study TitleCHEAR Urine Reference Material Proficiency Test Biocrates
Study TypeMetabolomics
Study SummaryCHEAR Reference Material Urine. The material was prepared and analyzed by way of LC-MS and Biocrates workflow employed by the Eastern Regional Metabolomics Resource Core (protocols available in metabolomics workbench). Six samples were injected of the sample reference material prepared in replicate.
Institute
RTI International
DepartmentDiscovery-Sciences-Technology (DST)
LaboratoryRTI CHEAR Analytical Hub - Untargeted Analysis Resource Core
Last NameFennell
First NameTimothy
Address3040 E Cornwallis Road, Research Triangle Park, NC
Emailfennell@rti.org
Phone919-485-2781
Submit Date2016-12-29
Raw Data AvailableYes
Raw Data File Type(s)wiff
Chear StudyYes
Analysis Type DetailLC-MS
Release Date2024-12-31
Release Version1
Timothy Fennell Timothy Fennell
https://dx.doi.org/10.21228/M8M89N
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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Project:

Project ID:PR000398
Project DOI:doi: 10.21228/M8M89N
Project Title:CHEAR Urine Reference Material Proficiency Testing Biocrates
Project Type:CHEAR-UT-1
Project Summary:CHEAR Reference Material Urine. The material was prepared and analyzed by way of LC-MS and Biocrates workflow employed by the Eastern Regional Metabolomics Resource Core (protocols available in metabolomics workbench). Six samples were injected of the sample reference material prepared in replicate.
Institute:RTI International
Department:Discovery-Science-Technology
Laboratory:RTI CHEAR Analytical Hub - Untargeted Analysis Resource Core
Last Name:Fennell
First Name:Timothy
Address:3040 E Cornwallis Road, Research Triangle Park, NC 27709
Email:fennell@rti.org
Phone:919-485-2781

Subject:

Subject ID:SU000566
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
SA028107p180 Cal5Control
SA028108p180 Cal4Control
SA028109p180 Cal3Control
SA028110p180 Cal6Control
SA028111p180 QC1Control
SA028112p180 QC3Control
SA028113p180 QC2Control
SA028114p180 Cal2Control
SA028115p180 Cal7Control
SA028116p180 Cal1Control
SA028117PBS_01Control
SA028118PBS_02Control
SA028119PBS_03Control
SA028120UP_A_03_3Replicate
SA028121UP_A_03_2Replicate
SA028122UP_A_03_4Replicate
SA028123UP_A_03_6Replicate
SA028124UP_A_03_1Replicate
SA028125UP_A_03_5Replicate
Showing results 1 to 19 of 19

Collection:

Collection ID:CO000560
Collection Summary:CHEAR Reference Material Urine
Sample Type:Urine

Treatment:

Treatment ID:TR000580
Treatment Summary:No treatment.

Sample Preparation:

Sampleprep ID:SP000573
Sampleprep Summary:Urine: Parent and Sub-Aliquots Removed bulk urine from -80°C storage and thawed urine by storing it at 4°C overnight. The following day, the thawed urine was inspected to ensure there was no ice remaining and the bulk urine was then mixed in the 4°C room by repeatedly inverting the container. Parent Aliquots were quickly prepared in the 4°C room using the Drummond pipet aid and serological pipet. 42 mL urine were transferred to 50 mL tubes in 4°C room and capped immediately and placed on ice. If needed, the bulk urine was mixed in between aliquots. The parent aliquots were labeled appropriately. Sub-Aliquots were prepared on ice at the bench. The parent aliquots were mixed by inverting the tube thoroughly before and in between aliquots as needed. 2.5 mL urine was transferred to 5 mL cryovials and capped immediately and stored on ice until sample splitting was competed. The sub aliquots were labeled appropriately. Sub-aliquots were stored at -80°C. Urine Aliquots for LCMS platforms: Used sub-aliquot “UP_A_03” to prepare aliquots for various LCMS platforms. Allowed sub-aliquot to thaw on ice for 30 – 60 min. Vortexed aliquot briefly on vortexer, centrifuged at 4 °C for 2 minutes at 16,000 rcf. Aliquoted out 6 tubes for Biocrates (30 µL each) from “UP_A_03”. Aliquots were stored at -80 °C until analysis. Sample preparation for Biocrates Plate: CHEAR urine samples were thawed on ice for 30–60 min. All samples were vortexed on a multi-tube vortexer for 4 mins at 5,000 rpm and centrifuged at 4 °C for 5 minutes at 16,000 rcf before loading on the p180 plate. The samples were then placed on ice in the analysis order for sample loading on the p180 Biocrates plate.

Combined analysis:

Analysis ID AN000826 AN000827 AN000828
Analysis type MS MS MS
Chromatography type Reversed phase Flow induction analysis Flow induction analysis
Chromatography system
Column Agilent Eclipse XDB-C18 (100 x 3.0mm,3.5um) No column No column
MS Type ESI ESI ESI
MS instrument type Triple quadrupole Triple quadrupole Triple quadrupole
MS instrument name ABI Sciex 4000 QTrap ABI Sciex 4000 QTrap ABI Sciex 4000 QTrap
Ion Mode POSITIVE POSITIVE NEGATIVE
Units uM uM uM

Chromatography:

Chromatography ID:CH000590
Column Name:Agilent Eclipse XDB-C18 (100 x 3.0mm,3.5um)
Column Pressure:30-120 bar
Column Temperature:50 degrees C
Flow Rate:0.5mL/min
Sample Injection:10uL
Solvent A:100% water; 0.2% formic acid
Solvent B:100% acetonitrile; 0.2% formic acid
Analytical Time:9.5 minutes
Target Sample Temperature:10 degrees C
Sample Loop Size:100uL
Chromatography Type:Reversed phase
  
Chromatography ID:CH000591
Column Name:No column
Column Pressure:4-50 bar
Sample Injection:20uL
Solvent B:100% methanol
Analytical Time:3.0 minutes
Target Sample Temperature:10 degrees C
Sample Loop Size:100uL
Chromatography Type:Flow induction analysis
  
Chromatography ID:CH000592
Column Name:No column
Column Pressure:4-50 bar
Sample Injection:20uL
Solvent B:100% methanol
Analytical Time:3.0 minutes
Target Sample Temperature:10 degrees C
Sample Loop Size:100uL
Chromatography Type:Flow induction analysis

MS:

MS ID:MS000727
Analysis ID:AN000826
Instrument Name:ABI Sciex 4000 QTrap
Instrument Type:Triple quadrupole
MS Type:ESI
Ion Mode:POSITIVE
Collision Gas:Medium
Ion Source Temperature:500 degrees C
Ion Spray Voltage:5500
  
MS ID:MS000728
Analysis ID:AN000827
Instrument Name:ABI Sciex 4000 QTrap
Instrument Type:Triple quadrupole
MS Type:ESI
Ion Mode:POSITIVE
Collision Gas:Medium
Ion Source Temperature:500 degrees C
Ion Spray Voltage:5500
  
MS ID:MS000729
Analysis ID:AN000828
Instrument Name:ABI Sciex 4000 QTrap
Instrument Type:Triple quadrupole
MS Type:ESI
Ion Mode:NEGATIVE
Collision Gas:Medium
Ion Source Temperature:500 degrees C
Ion Spray Voltage:-4500
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