Summary of Study ST002459

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 PR001586. The data can be accessed directly via it's Project DOI: 10.21228/M8PQ70 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 IDST002459
Study TitleComparison of metabolite profiles from matched whole blood microsamplers, whole blood dried blood spots, and plasma.
Study SummaryVenous blood was collected from 54 adult female participants from the PRISM cohort. Whole blood and venous blood was aliquoted. Untargeted metabolomics was performed on whole blood collected on Mitra microsamplers (VAMS, 10 uL), whole blood dried blood spots (DBS, 5-mm punch), and 10 uL of plasma
Institute
Icahn School of Medicine at Mount Sinai
Last NamePetrick
First NameLauren
Address1428 Madison Avenue, Atran Building
Emaillauren.petrick@mssm.edu
Phone9739976141
Submit Date2023-01-22
Total Subjects54
Num Females54
Raw Data AvailableYes
Raw Data File Type(s)mzML
Analysis Type DetailLC-MS
Release Date2024-01-22
Release Version1
Lauren Petrick Lauren Petrick
https://dx.doi.org/10.21228/M8PQ70
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

Select appropriate tab below to view additional metadata details:

Project:

Project ID:PR001586
Project DOI:doi: 10.21228/M8PQ70
Project Title:Untargeted metabolomics in microsamplers, dried blood spots, and plasma
Project Summary:Developing robust untargeted metabolomics methods for DBS and microsampler analysis in ECHO
Institute:Icahn School of Medicine at Mount Sinai
Last Name:Petrick
First Name:Lauren
Address:1428 Madison Avenue, Atran Building
Email:lauren.petrick@mssm.edu
Phone:9739976141

Subject:

Subject ID:SU002549
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 SampleType Sampler
SA246099matrixP1matrix DBS
SA246100matrixP2matrix DBS
SA246103matrixD1matrix plasma
SA246104matrixD2matrix plasma
SA246101matrixV1matrix VAM
SA246102matrixV2matrix VAM
SA246080LQC12PooledQC LQC
SA246081LQC11PooledQC LQC
SA246082LQC9PooledQC LQC
SA246083LQC13PooledQC LQC
SA246084LQC10PooledQC LQC
SA246085LQC15PooledQC LQC
SA246086LQC19PooledQC LQC
SA246087LQC18PooledQC LQC
SA246088LQC16PooledQC LQC
SA246089LQC8PooledQC LQC
SA246090LQC14PooledQC LQC
SA246091LQC17PooledQC LQC
SA246092LQC1PooledQC LQC
SA246093LQC7PooledQC LQC
SA246094LQC3PooledQC LQC
SA246095LQC2PooledQC LQC
SA246096LQC5PooledQC LQC
SA246097LQC6PooledQC LQC
SA246098LQC4PooledQC LQC
SA24610571303-01Dsample DBS
SA24610671141-01Dsample DBS
SA24610771585-01Dsample DBS
SA24610871589-01Dsample DBS
SA24610970490-01Dsample DBS
SA24611072021-01Dsample DBS
SA24611170098-01Dsample DBS
SA24611271944-01Dsample DBS
SA24611371688-01Dsample DBS
SA24611471843-01Dsample DBS
SA24611571766-01Dsample DBS
SA24611670607-01Dsample DBS
SA24611770645-01Dsample DBS
SA24611871551-01Dsample DBS
SA24611972144-01Dsample DBS
SA24612072108-01Dsample DBS
SA24612171050-01Dsample DBS
SA24612272031-01Dsample DBS
SA24612371409-01Dsample DBS
SA24612470467-01Dsample DBS
SA24612570522-01Dsample DBS
SA24612670732-01Dsample DBS
SA24612771528-01Dsample DBS
SA24612871917-01Dsample DBS
SA24612971707-01Dsample DBS
SA24613071867-01Dsample DBS
SA24613170214-02Dsample DBS
SA24613271185-01Dsample DBS
SA24613370404-01Dsample DBS
SA24613471678-01Dsample DBS
SA24613571289-01Dsample DBS
SA24613670808-01Dsample DBS
SA24613770705-01Dsample DBS
SA24613871674-01Dsample DBS
SA24613971664-01Dsample DBS
SA24614070468-01Dsample DBS
SA24614171564-01Dsample DBS
SA24614271747-01Dsample DBS
SA24614370557-01Dsample DBS
SA24614470978-01Dsample DBS
SA24614571330-01Dsample DBS
SA24614671446-01Dsample DBS
SA24614770226-03Dsample DBS
SA24614870632-01Dsample DBS
SA24614970833-01Dsample DBS
SA24615071751-01Dsample DBS
SA24615171906-01Dsample DBS
SA24615271530-01Dsample DBS
SA24615372173-01Dsample DBS
SA24615470784-01Dsample DBS
SA24615570969-01Dsample DBS
SA24615670823-02Dsample DBS
SA24615771522-01Dsample DBS
SA24615871939-01Dsample DBS
SA24621371843-01Psample plasma
SA24621470467-01Psample plasma
SA24621571330-01Psample plasma
SA24621670522-01Psample plasma
SA24621771551-01Psample plasma
SA24621872021-01Psample plasma
SA24621970833-01Psample plasma
SA24622070404-01Psample plasma
SA24622170632-01Psample plasma
SA24622271528-01Psample plasma
SA24622371917-01Psample plasma
SA24622472173-01Psample plasma
SA24622570969-01Psample plasma
SA24622670214-02Psample plasma
SA24622770732-01Psample plasma
SA24622871867-01Psample plasma
SA24622970823-02Psample plasma
SA24623071939-01Psample plasma
SA24623171944-01Psample plasma
SA24623270607-01Psample plasma
SA24623371446-01Psample plasma
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Collection:

Collection ID:CO002542
Collection Summary:54 participants had a venous blood draw into K2EDTA tubes which were aliquoted into whole blood and plasma aliquots. From the whole blood aliquot, whole blood DBS were generated by aliquoting 50 uL onto a Whatman. Whole blood VAMs were collected using the 10 uL Mitra sampling device. 10 uL plasma aliquot was also preserved.
Sample Type:Blood (whole)

Treatment:

Treatment ID:TR002561
Treatment Summary:This study compares whole blood and plasma from the same participant. There is no treatment

Sample Preparation:

Sampleprep ID:SP002555
Sampleprep Summary:In allocated randomized order, 5-mm DBS punches, 10 uL blood microsamplers, and 10 uL plasma aliquots were thawed on ice and placed into microcentrifuge tubes. 100 uL of water was added, vortexed, and 5 uL reserved for hemoglobin analysis. 400 uL of acetonitrile containing internal standards was added, vortexed, stored at -20C overnight to precipitate proteins, and centrifuged the next day. Two aliquots of the supernatant were evaporated to dryness and stored in -80°C until analysis with LC-HRMS. From all samples, 40 uL of the supernatant were combined to generate a pooled QC sample. Following the same extraction protocol a 5-mm blank punch from adjacent Whatman paper and a blank microsampler pen were extracted from 5 participants, respectively. Similarly, plasma was replaced with 10 uL of water and extracted. The respective extracts were pooled to generate a matrix plasma (matrix P), matrix DBS (matrix D), and matrix VAM (matrix V).

Combined analysis:

Analysis ID AN004011 AN004012 AN004013
Analysis type MS MS MS
Chromatography type Reversed phase Reversed phase HILIC
Chromatography system Agilent 6550 Agilent 6550 Agilent 6550
Column Agilent Zorbax StableBond Aq (50 x 2.1mm,1.8um) Agilent ZORBAX Eclipse Plus C18 (50 x 2.1mm,1.8um) SeQuant ZIC-HILIC (100 x 2.1mm,3.5um)
MS Type ESI ESI ESI
MS instrument type QTOF QTOF QTOF
MS instrument name Agilent 6550 QTOF Agilent 6550 QTOF Agilent 6545 QTOF
Ion Mode POSITIVE NEGATIVE POSITIVE
Units Ion abundance Ion abundance Ion abundance

Chromatography:

Chromatography ID:CH002962
Chromatography Summary:Reverse-phase positive
Instrument Name:Agilent 6550
Column Name:Agilent Zorbax StableBond Aq (50 x 2.1mm,1.8um)
Column Temperature:60
Flow Gradient:2–98% B in 13 min, hold at 98% B for 6 min
Flow Rate:0.550 mL/min flow rate
Solvent A:0.2% acetic acid in water
Solvent B:0.2% acetic acid in methanol
Chromatography Type:Reversed phase
  
Chromatography ID:CH002963
Chromatography Summary:Reverse-phase negative
Instrument Name:Agilent 6550
Column Name:Agilent ZORBAX Eclipse Plus C18 (50 x 2.1mm,1.8um)
Column Temperature:50
Flow Gradient:5% B for 2 min, increasing to 30% B in 2 min, and increasing from 30% to 98% B in 9.5 min with a 1.5 min hold
Flow Rate:0.400 mL/min flow rate
Solvent A:0.1% formic acid in water
Solvent B:0.1% formic acid in (90:10, v/v) 2-propanol:ACN
Chromatography Type:Reversed phase
  
Chromatography ID:CH002964
Chromatography Summary:HILIC positive
Instrument Name:Agilent 6550
Column Name:SeQuant ZIC-HILIC (100 x 2.1mm,3.5um)
Column Temperature:25
Flow Gradient:95% B for 1.5 min, decreasing to 40% B in 10.5 min, followed by a 2 min hold, a decrease to 25% B in 0.2 min and a hold for 2.8 min at 25%B
Flow Rate:0.300 mL/min flow rate
Solvent A:0.1% formic acid in water
Solvent B:0.1% formic acid in acetonitrile
Chromatography Type:HILIC

MS:

MS ID:MS003758
Analysis ID:AN004011
Instrument Name:Agilent 6550 QTOF
Instrument Type:QTOF
MS Type:ESI
MS Comments:Full mass spectra were acquired at 1.67 spectra/s in the range 50–1000 m/z. Data files were divided according to respective groupings of samples, pooled QC, and matrix samples. Parameters for peak picking grouping, and alignment with ‘XCMS’ included centwave feature detection, orbiwarp retention time correction, minimum fraction of samples in one group to be a valid group = 0.25, isotopic ppm error = 10. The resulting peak table of retention times, m/z values, and peak areas was exported for data processing. Missing values in the peak table were filled using the peakFill() function in XCMS.
Ion Mode:POSITIVE
  
MS ID:MS003759
Analysis ID:AN004012
Instrument Name:Agilent 6550 QTOF
Instrument Type:QTOF
MS Type:ESI
MS Comments:Full mass spectra were acquired at 1.67 spectra/s in the range 40–1200 m/z.arameters for peak picking grouping, and alignment with ‘XCMS’ included centwave feature detection, orbiwarp retention time correction, minimum fraction of samples in one group to be a valid group = 0.25, isotopic ppm error = 10. The resulting peak table of retention times, m/z values, and peak areas was exported for data processing. Missing values in the peak table were filled using the peakFill() function in XCMS.
Ion Mode:NEGATIVE
  
MS ID:MS003760
Analysis ID:AN004013
Instrument Name:Agilent 6545 QTOF
Instrument Type:QTOF
MS Type:ESI
MS Comments:Full mass spectra were acquired at 1.67 spectra/s in the range 40–1200 m/z. Parameters for peak picking grouping, and alignment with ‘XCMS’ included centwave feature detection, orbiwarp retention time correction, minimum fraction of samples in one group to be a valid group = 0.25, isotopic ppm error = 10. The resulting peak table of retention times, m/z values, and peak areas was exported for data processing. Missing values in the peak table were filled using the peakFill() function in XCMS.
Ion Mode:POSITIVE
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