Quality Control Analysis in Real-time (QC-ART): A Tool for Real-time Quality Control Assessment of Mass Spectrometry-based Proteomics Data [QC-ART: A Tool for Real-time Quality Control Assessment of Mass Spectrometry-based Proteomics Data]
Abstract
Liquid chromatography-mass spectrometry (LC-MS)-based proteomics studies of large sample cohorts can easily require from months to years to complete. Acquiring consistent, high-quality data in such large-scale studies is challenging because of normal variations in instrumentation performance over time, as well as artifacts introduced by the samples themselves, such as those because of collection, storage and processing. Existing quality control methods for proteomics data primarily focus on post-hoc analysis to remove low-quality data that would degrade downstream statistics; they are not designed to evaluate the data in near real-time, which would allow for interventions as soon as deviations in data quality are detected. In addition to flagging analyses that demonstrate outlier behavior, evaluating how the data structure changes over time can aide in understanding typical instrument performance or identify issues such as a degradation in data quality because of the need for instrument cleaning and/or re-calibration. To address this gap for proteomics, we developed Quality Control Analysis in Real-Time (QC-ART), a tool for evaluating data as they are acquired to dynamically flag potential issues with instrument performance or sample quality. QC-ART has similar accuracy as standard post-hoc analysis methods with the additional benefit of real-time analysis. We demonstrate the utility andmore »
- Authors:
-
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Publication Date:
- Research Org.:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE
- Contributing Org.:
- TEDDY Study Group
- OSTI Identifier:
- 1471239
- Report Number(s):
- PNNL-SA-129934
Journal ID: ISSN 1535-9476
- Grant/Contract Number:
- AC05-76RL01830
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Molecular and Cellular Proteomics
- Additional Journal Information:
- Journal Volume: 17; Journal Issue: 9; Journal ID: ISSN 1535-9476
- Publisher:
- American Society for Biochemistry and Molecular Biology
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 59 BASIC BIOLOGICAL SCIENCES; 47 OTHER INSTRUMENTATION
Citation Formats
Stanfill, Bryan A., Nakayasu, Ernesto S., Bramer, Lisa M., Thompson, Allison M., Ansong, Charles K., Clauss, Therese R., Gritsenko, Marina A., Monroe, Matthew E., Moore, Ronald J., Orton, Daniel J., Piehowski, Paul D., Schepmoes, Athena A., Smith, Richard D., Webb-Robertson, Bobbie-Jo M., and Metz, Thomas O. Quality Control Analysis in Real-time (QC-ART): A Tool for Real-time Quality Control Assessment of Mass Spectrometry-based Proteomics Data [QC-ART: A Tool for Real-time Quality Control Assessment of Mass Spectrometry-based Proteomics Data]. United States: N. p., 2018.
Web. doi:10.1074/mcp.RA118.000648.
Stanfill, Bryan A., Nakayasu, Ernesto S., Bramer, Lisa M., Thompson, Allison M., Ansong, Charles K., Clauss, Therese R., Gritsenko, Marina A., Monroe, Matthew E., Moore, Ronald J., Orton, Daniel J., Piehowski, Paul D., Schepmoes, Athena A., Smith, Richard D., Webb-Robertson, Bobbie-Jo M., & Metz, Thomas O. Quality Control Analysis in Real-time (QC-ART): A Tool for Real-time Quality Control Assessment of Mass Spectrometry-based Proteomics Data [QC-ART: A Tool for Real-time Quality Control Assessment of Mass Spectrometry-based Proteomics Data]. United States. https://doi.org/10.1074/mcp.RA118.000648
Stanfill, Bryan A., Nakayasu, Ernesto S., Bramer, Lisa M., Thompson, Allison M., Ansong, Charles K., Clauss, Therese R., Gritsenko, Marina A., Monroe, Matthew E., Moore, Ronald J., Orton, Daniel J., Piehowski, Paul D., Schepmoes, Athena A., Smith, Richard D., Webb-Robertson, Bobbie-Jo M., and Metz, Thomas O. Mon .
"Quality Control Analysis in Real-time (QC-ART): A Tool for Real-time Quality Control Assessment of Mass Spectrometry-based Proteomics Data [QC-ART: A Tool for Real-time Quality Control Assessment of Mass Spectrometry-based Proteomics Data]". United States. https://doi.org/10.1074/mcp.RA118.000648. https://www.osti.gov/servlets/purl/1471239.
@article{osti_1471239,
title = {Quality Control Analysis in Real-time (QC-ART): A Tool for Real-time Quality Control Assessment of Mass Spectrometry-based Proteomics Data [QC-ART: A Tool for Real-time Quality Control Assessment of Mass Spectrometry-based Proteomics Data]},
author = {Stanfill, Bryan A. and Nakayasu, Ernesto S. and Bramer, Lisa M. and Thompson, Allison M. and Ansong, Charles K. and Clauss, Therese R. and Gritsenko, Marina A. and Monroe, Matthew E. and Moore, Ronald J. and Orton, Daniel J. and Piehowski, Paul D. and Schepmoes, Athena A. and Smith, Richard D. and Webb-Robertson, Bobbie-Jo M. and Metz, Thomas O.},
abstractNote = {Liquid chromatography-mass spectrometry (LC-MS)-based proteomics studies of large sample cohorts can easily require from months to years to complete. Acquiring consistent, high-quality data in such large-scale studies is challenging because of normal variations in instrumentation performance over time, as well as artifacts introduced by the samples themselves, such as those because of collection, storage and processing. Existing quality control methods for proteomics data primarily focus on post-hoc analysis to remove low-quality data that would degrade downstream statistics; they are not designed to evaluate the data in near real-time, which would allow for interventions as soon as deviations in data quality are detected. In addition to flagging analyses that demonstrate outlier behavior, evaluating how the data structure changes over time can aide in understanding typical instrument performance or identify issues such as a degradation in data quality because of the need for instrument cleaning and/or re-calibration. To address this gap for proteomics, we developed Quality Control Analysis in Real-Time (QC-ART), a tool for evaluating data as they are acquired to dynamically flag potential issues with instrument performance or sample quality. QC-ART has similar accuracy as standard post-hoc analysis methods with the additional benefit of real-time analysis. We demonstrate the utility and performance of QC-ART in identifying deviations in data quality because of both instrument and sample issues in near real-time for LC-MS-based plasma proteomics analyses of a sample subset of The Environmental Determinants of Diabetes in the Young cohort. In conclusion, we also present a case where QC-ART facilitated the identification of oxidative modifications, which are often underappreciated in proteomic experiments.},
doi = {10.1074/mcp.RA118.000648},
journal = {Molecular and Cellular Proteomics},
number = 9,
volume = 17,
place = {United States},
year = {Mon Apr 16 00:00:00 EDT 2018},
month = {Mon Apr 16 00:00:00 EDT 2018}
}
Web of Science
Works referenced in this record:
Computational quality control tools for mass spectrometry proteomics
journal, October 2016
- Bittremieux, Wout; Valkenborg, Dirk; Martens, Lennart
- PROTEOMICS, Vol. 17, Issue 3-4
Projection-Pursuit Approach to Robust Dispersion Matrices and Principal Components: Primary Theory and Monte Carlo
journal, September 1985
- Li, Guoying; Chen, Zhonglian
- Journal of the American Statistical Association, Vol. 80, Issue 391
Multiplexed Protein Quantitation in Saccharomyces cerevisiae Using Amine-reactive Isobaric Tagging Reagents
journal, September 2004
- Ross, Philip L.; Huang, Yulin N.; Marchese, Jason N.
- Molecular & Cellular Proteomics, Vol. 3, Issue 12
Tripping up Trp: Modification of protein tryptophan residues by reactive oxygen species, modes of detection, and biological consequences
journal, December 2015
- Ehrenshaft, Marilyn; Deterding, Leesa J.; Mason, Ronald P.
- Free Radical Biology and Medicine, Vol. 89
SprayQc: A Real-Time LC–MS/MS Quality Monitoring System To Maximize Uptime Using Off the Shelf Components
journal, May 2012
- Scheltema, Richard A.; Mann, Matthias
- Journal of Proteome Research, Vol. 11, Issue 6
SIMPATIQCO: A Server-Based Software Suite Which Facilitates Monitoring the Time Course of LC–MS Performance Metrics on Orbitrap Instruments
journal, October 2012
- Pichler, Peter; Mazanek, Michael; Dusberger, Frederico
- Journal of Proteome Research, Vol. 11, Issue 11
QuaMeter: Multivendor Performance Metrics for LC–MS/MS Proteomics Instrumentation
journal, June 2012
- Ma, Ze-Qiang; Polzin, Kenneth O.; Dasari, Surendra
- Analytical Chemistry, Vol. 84, Issue 14
MSFragger: ultrafast and comprehensive peptide identification in mass spectrometry–based proteomics
journal, April 2017
- Kong, Andy T.; Leprevost, Felipe V.; Avtonomov, Dmitry M.
- Nature Methods, Vol. 14, Issue 5
Quality control in LC-MS/MS
journal, February 2011
- Köcher, Thomas; Pichler, Peter; Swart, Remco
- PROTEOMICS, Vol. 11, Issue 6
The importance of quality control in validating concentrations of contaminants of emerging concern in source and treated drinking water samples
journal, February 2017
- Batt, Angela L.; Furlong, Edward T.; Mash, Heath E.
- Science of The Total Environment, Vol. 579
TEDDY-The Environmental Determinants of Diabetes in the Young: An Observational Clinical Trial
journal, October 2006
- Hagopian, W. A.; Lernmark, A.; Rewers, M. J.
- Annals of the New York Academy of Sciences, Vol. 1079, Issue 1
A probability-based approach for high-throughput protein phosphorylation analysis and site localization
journal, September 2006
- Beausoleil, Sean A.; Villén, Judit; Gerber, Scott A.
- Nature Biotechnology, Vol. 24, Issue 10
Implementation of Statistical Process Control for Proteomic Experiments Via LC MS/MS
journal, February 2014
- Bereman, Michael S.; Johnson, Richard; Bollinger, James
- Journal of The American Society for Mass Spectrometry, Vol. 25, Issue 4
Metriculator: quality assessment for mass spectrometry-based proteomics
journal, September 2013
- Taylor, R. M.; Dance, J.; Taylor, R. J.
- Bioinformatics, Vol. 29, Issue 22
Improved quality control processing of peptide-centric LC-MS proteomics data
journal, August 2011
- Matzke, Melissa M.; Waters, Katrina M.; Metz, Thomas O.
- Bioinformatics, Vol. 27, Issue 20
Proteomics Quality Control: Quality Control Software for MaxQuant Results
journal, December 2015
- Bielow, Chris; Mastrobuoni, Guido; Kempa, Stefan
- Journal of Proteome Research, Vol. 15, Issue 3
Performance Metrics for Liquid Chromatography-Tandem Mass Spectrometry Systems in Proteomics Analyses
journal, October 2009
- Rudnick, Paul A.; Clauser, Karl R.; Kilpatrick, Lisa E.
- Molecular & Cellular Proteomics, Vol. 9, Issue 2
Clinical proteomics: A need to define the field and to begin to set adequate standards
journal, February 2007
- Mischak, Harald; Apweiler, Rolf; Banks, Rosamonde E.
- PROTEOMICS – Clinical Applications, Vol. 1, Issue 2
QC Metrics from CPTAC Raw LC-MS/MS Data Interpreted through Multivariate Statistics
journal, February 2014
- Wang, Xia; Chambers, Matthew C.; Vega-Montoto, Lorenzo J.
- Analytical Chemistry, Vol. 86, Issue 5
Outlier identification in high dimensions
journal, January 2008
- Filzmoser, Peter; Maronna, Ricardo; Werner, Mark
- Computational Statistics & Data Analysis, Vol. 52, Issue 3
Signatures for Mass Spectrometry Data Quality
journal, March 2014
- Amidan, Brett G.; Orton, Daniel J.; LaMarche, Brian L.
- Journal of Proteome Research, Vol. 13, Issue 4
iTRAQ Underestimation in Simple and Complex Mixtures: “The Good, the Bad and the Ugly”
journal, November 2009
- Ow, Saw Yen; Salim, Malinda; Noirel, Josselin
- Journal of Proteome Research, Vol. 8, Issue 11
LoOP: local outlier probabilities
conference, January 2009
- Kriegel, Hans-Peter; Kröger, Peer; Schubert, Erich
- Proceeding of the 18th ACM conference on Information and knowledge management - CIKM '09
Sources of Technical Variability in Quantitative LC–MS Proteomics: Human Brain Tissue Sample Analysis
journal, April 2013
- Piehowski, Paul D.; Petyuk, Vladislav A.; Orton, Daniel J.
- Journal of Proteome Research, Vol. 12, Issue 5
MASIC: A software program for fast quantitation and flexible visualization of chromatographic profiles from detected LC–MS(/MS) features
journal, June 2008
- Monroe, Matthew E.; Shaw, Jason L.; Daly, Don S.
- Computational Biology and Chemistry, Vol. 32, Issue 3
MS-GF+ makes progress towards a universal database search tool for proteomics
journal, October 2014
- Kim, Sangtae; Pevzner, Pavel A.
- Nature Communications, Vol. 5, Issue 1
Exploring oxidative modifications of tyrosine: An update on mechanisms of formation, advances in analysis and biological consequences
journal, March 2015
- Houée-Lévin, C.; Bobrowski, K.; Horakova, L.
- Free Radical Research, Vol. 49, Issue 4
Unsupervised Quality Assessment of Mass Spectrometry Proteomics Experiments by Multivariate Quality Control Metrics
journal, March 2016
- Bittremieux, Wout; Meysman, Pieter; Martens, Lennart
- Journal of Proteome Research, Vol. 15, Issue 4
Projection-Pursuit Approach to Robust Dispersion Matrices and Principal Components: Primary Theory and Monte Carlo
journal, September 1985
- Li, Guoying; Chen, Zhonglian
- Journal of the American Statistical Association, Vol. 80, Issue 391
Improved quality control processing of peptide-centric LC-MS proteomics data
text, January 2011
- G., Pounds, Joel; C., Sims, Amy; O., Metz, Thomas
- The University of North Carolina at Chapel Hill University Libraries
Works referencing / citing this record:
The Influence of Blood Collection Tubes in Biomarkers’ Screening by Mass Spectrometry
journal, May 2020
- Zhang, Siyuan; Zhao, Zixuan; Duan, Wenjing
- PROTEOMICS – Clinical Applications, Vol. 14, Issue 5
Rapidly Assessing the Quality of Targeted Proteomics Experiments through Monitoring Stable-Isotope Labeled Standards
journal, December 2018
- Gibbons, Bryson C.; Fillmore, Thomas L.; Gao, Yuqian
- Journal of Proteome Research, Vol. 18, Issue 2