Summary of Study ST000602

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 PR000439. The data can be accessed directly via it's Project DOI: 10.21228/M8TX3S This work is supported by NIH grant, U2C- DK119886.

See: https://www.metabolomicsworkbench.org/about/howtocite.php

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Study IDST000602
Study TitlePIXiE: An Algorithm for Automated Ion Mobility Arrival Time Extraction and Collision Cross Section Calculation using Global Data Association
Study SummaryMotivation: Drift tube ion mobility spectrometry coupled with mass spectrometry (DTIMS-MS) is increasingly implemented in high throughput omics workflows, and new informatics approaches are necessary for processing the associated data. To automatically extract arrival times for molecules measured by DTIMS at multiple electric fields and compute their associated collisional cross sections (CCS), we created the PNNL Ion Mobility Cross Section Extractor (PIXiE). The primary application presented for this algorithm is the extraction of that can then be used to create a reference library of CCS valuesinformation necessary to create a reference library containing accurate masses, DTIMS arrival times and CCSs for use in high throughput omics analyses. Results: We demonstrate the utility of this approach by automatically extracting arrival times and calculating the associated CCSs for a set of endogenous metabolites and xenobiotics. The PIXiE-generated CCS values were within error of those calculated using commercially available instrument vendor software.
Institute
Pacific Northwest National Laboratory
Last NameCasey
First NameCameron
Address902 Battelle Blvd, Richland, WA 99354
Emailcameron.casey@pnnl.gov
Phone5093716612
Submit Date2017-04-03
Raw Data AvailableYes
Raw Data File Type(s)uimf
Analysis Type DetailLC-MS
Release Date2017-07-10
Release Version1
Cameron Casey Cameron Casey
https://dx.doi.org/10.21228/M8TX3S
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

Select appropriate tab below to view additional metadata details:

Project:

Project ID:PR000439
Project DOI:doi: 10.21228/M8TX3S
Project Title:PIXiE: An Algorithm for Automated Ion Mobility Arrival Time Extraction and Collision Cross Section Calculation using Global Data Association
Project Summary:Motivation: Drift tube ion mobility spectrometry coupled with mass spectrometry (DTIMS-MS) is increasingly implemented in high throughput omics workflows, and new informatics approaches are necessary for processing the associated data. To automatically extract arrival times for molecules measured by DTIMS at multiple electric fields and compute their associated collisional cross sections (CCS), we created the PNNL Ion Mobility Cross Section Extractor (PIXiE). The primary application presented for this algorithm is the extraction of that can then be used to create a reference library of CCS values for use in high throughput omics analyses. Results: We demonstrate the utility of this approach by automatically extracting arrival times and calculating the associated CCSs for a set of endogenous metabolites and xenobiotics. The PIXiE-generated CCS values were within error of those calculated using commercially available instrument vendor software.
Institute:Pacific Northwest National Laboratory
Last Name:Casey
First Name:Cameron
Address:902 Battelle Blvd, Richland, WA 99354
Email:cameron.casey@pnnl.gov
Phone:5093716612

Subject:

Subject ID:SU001172
Subject Type:Standards
Subject Species:Standard

Factors:

Subject type: Standards; Subject species: Standard (Factor headings shown in green)

mb_sample_id local_sample_id Sample Type
SA076999CCS_Pos-3_3616-42-0_7Jul16_Beech_InfuseStandard
SA077000CCS_Pos-2_59-30-3_30Jun16_Beech_InfuseStandard
SA077001CCS_Pos-1_57-50-1_30Jun16_Beech_InfuseStandard
SA077002CCS_Pos-3_58-61-7_7Jul16_Beech_InfuseStandard
SA077003CCS_Pos-1_65-46-3_30Jun16_Beech_InfuseStandard
SA077004CCS_Pos-3_62-49-7_7Jul16_Beech_InfuseStandard
SA077005CCS-Pos-1-70-18-8_20Jul16_Beech_InfuseStandard
SA077006CCS-Neg-1-70-18-8_23Jul16_Beech_InfuseStandard
SA077007EXP-PMR_pos2_9Oct14_Columbia_DIStandard
SA077008CCS_Pos-1_53-84-9_30Jun16_Beech_InfuseStandard
SA077009CCS_Pos-1_153-94-6_30Jun16_Beech_InfuseStandard
SA077010CCS_Neg-3_137868-52-1_7Jul16_Beech_InfuseStandard
SA077011CCS_Neg-2_57-50-1_7Jul16_Beech_InfuseStandard
SA077012CCS_Neg-2_53-84-9_7Jul16_Beech_InfuseStandard
SA077013CCS_Neg-1_59-30-3_7Jul16_Beech_InfuseStandard
SA077014CCS_Neg-3_3616-42-0_7Jul16_Beech_InfuseStandard
SA077015CCS_Neg-3_38099-82-0_7Jul16_Beech_InfuseStandard
SA077016CCS_Pos-1_107-35-7_30Jun16_Beech_InfuseStandard
SA077017CCS_Neg-3_58-61-7_7Jul16_Beech_InfuseStandard
SA077018CCS_Neg-3_51-43-4_7Jul16_Beech_InfuseStandard
SA077019CCS_Neg-1_153-94-6_7Jul16_Beech_InfuseStandard
Showing results 1 to 21 of 21

Collection:

Collection ID:CO001166
Collection Summary:Authentic standards were purchased from Sigma Aldrich (St. Louis, MO).
Sample Type:Synthetic Mixture

Treatment:

Treatment ID:TR001186
Treatment Summary:Standards were not treated.

Sample Preparation:

Sampleprep ID:SP001179
Sampleprep Summary:Standards were prepared in 100% methanol to a concentration of 1 µM.

Combined analysis:

Analysis ID AN001824
Analysis type MS
Chromatography type Unspecified
Chromatography system Agilent 6560
Column N/A
MS Type ESI
MS instrument type QTOF
MS instrument name Agilent 6560 Ion Mobility
Ion Mode UNSPECIFIED
Units

Chromatography:

Chromatography ID:CH001293
Instrument Name:Agilent 6560
Column Name:N/A
Chromatography Type:Unspecified

MS:

MS ID:MS001687
Analysis ID:AN001824
Instrument Name:Agilent 6560 Ion Mobility
Instrument Type:QTOF
MS Type:ESI
Ion Mode:UNSPECIFIED
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