Nothing Special   »   [go: up one dir, main page]

skip to main content
10.1145/3311790.3400853acmconferencesArticle/Chapter ViewAbstractPublication PagespearcConference Proceedingsconference-collections
short-paper

TopPIC Gateway: A Web Gateway for Top-Down Mass Spectrometry Data Interpretation

Published: 26 July 2020 Publication History

Abstract

Top-down mass spectrometry-based proteomics has become the method of choice for identifying and quantifying intact proteoforms in biological samples. We present a web-based gateway for TopPIC suite, a widely used software suite consisting of four software tools for top-down mass spectrometry data interpretation: TopFD, TopPIC, TopMG, and TopDiff. The gateway enables the community to use heterogeneous collection of computing resources that includes high performance computing clusters at Indiana University and virtual clusters on XSEDE’s Jetstream Cloud resource for top-down mass spectral data analysis using TopPIC suite. The gateway will be a useful resource for proteomics researchers and students who have limited access to high-performance computing resources or who are not familiar with interacting with server-side supercomputers.

References

[1]
Eroma Abeysinghe, Michal Brylinski, Marcus Christie, Suresh Marru, and Marlon Pierce. 2019. LSU Computational System Biology Gateway for Education. In Proceedings of the Practice and Experience in Advanced Research Computing on Rise of the Machines (learning). 1–4.
[2]
Ruedi Aebersold and Matthias Mann. 2003. Mass spectrometry-based proteomics. Nature 422, 6928 (01 Mar 2003), 198–207. https://doi.org/10.1038/nature01511
[3]
Marcus A Christie, Anuj Bhandar, Supun Nakandala, Suresh Marru, Eroma Abeysinghe, Sudhakar Pamidighantam, and Marlon E Pierce. 2019. Managing authentication and authorization in distributed science gateway middleware. Future Generation Computer Systems(2019).
[4]
J Eric Coulter, Eroma Abeysinghe, Sudhakar Pamidighantam, and Marlon Pierce. 2019. Virtual Clusters in the Jetstream Cloud: A story of elasticized HPC. In Proceedings of the Humans in the Loop: Enabling and Facilitating Research on Cloud Computing. 1–6.
[5]
Ingvar Eidhammer, Kristian Flikka, Lennart Martens, and Svein‐Ole Mikalsen. 2007. Computational Methods for Mass Spectrometry Proteomics. John Wiley I& Sons, Ltd. 249–254 pages.
[6]
Benjamin A. Garcia. 2010. What does the future hold for top down mass spectrometry?Journal of the American Society for Mass Spectrometry 21, 2 (01 Feb 2010), 193–202. https://doi.org/10.1021/jasms.8b03677
[7]
Thejaka Amila Kanewala, Suresh Marru, Jim Basney, and Marlon Pierce. 2014. A credential store for multi-tenant science gateways. In Cluster, Cloud and Grid Computing (CCGrid), 2014 14th IEEE/ACM International Symposium on. IEEE, 445–454.
[8]
Richard Knepper, Eric Coulter, Marlon Pierce, Suresh Marru, and Sudhakar Pamidighantam. 2017. Using the Jetstream research cloud to provide science gateway resources. In 2017 17th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGRID). IEEE, 753–757.
[9]
Qiang Kou, Zhe Wang, Rachele A Lubeckyj, Si Wu, Liangliang Sun, and Xiaowen Liu. 2019. A Markov Chain Monte Carlo Method for Estimating the Statistical Significance of Proteoform Identifications by Top-Down Mass Spectrometry.Journal of proteome research 18 (2019), 878–889. Issue 3. https://doi.org/10.1021/acs.jproteome.8b00562
[10]
Qiang Kou, Si Wu, and Xiaowen Liu. 2018. Systematic Evaluation of Protein Sequence Filtering Algorithms for Proteoform Identification Using Top‐Down Mass Spectrometry. Proteomics 18(2018), 1700306.
[11]
Qiang Kou, Si Wu, Nikola Tolić, Ljiljana Paša-Tolić, Yunlong Liu, and Xiaowen Liu. 2017. A mass graph-based approach for the identification of modified proteoforms using top-down tandem mass spectra. Bioinformatics 33(2017), 1309–1316.
[12]
Qiang Kou, Likun Xun, and Xiaowen Liu. 2016. TopPIC: a software tool for top-down mass spectrometry-based proteoform identification and characterization. Bioinformatics (Oxford, England) 32, 22 (15 Nov 2016), 3495–3497. https://doi.org/10.1093/bioinformatics/btw398
[13]
Qiang Kou, Binhai Zhu, Si Wu, Charles Ansong, Nikola Tolić, Ljiljana Paša-Tolić, and Xiaowen Liu. 2016. Characterization of Proteoforms with Unknown Post-translational Modifications Using the MIScore.Journal of Proteome Research 15, 8 (Aug 2016), 2422–2432. https://doi.org/10.1021/acs.jproteome.5b01098
[14]
Katherine A Lawrence, Michael Zentner, Nancy Wilkins-Diehr, Julie A Wernert, Marlon Pierce, Suresh Marru, and Scott Michael. 2015. Science gateways today and tomorrow: positive perspectives of nearly 5000 members of the research community. Concurrency and Computation: Practice and Experience 27, 16(2015), 4252–4268.
[15]
Xiaowen Liu, Yuval Inbar, Pieter C. Dorrestein, Colin Wynne, Nathan Edwards, Puneet Souda, Julian P. Whitelegge, Vineet Bafna, and Pavel A. Pevzner. 2010. Deconvolution and database search of complex tandem mass spectra of intact proteins: a combinatorial approach. Molecular & cellular proteomics : MCP 9, 12 (Dec 2010), 2772–2782. https://doi.org/10.1074/mcp.M110.002766
[16]
Suresh Marru, Lahiru Gunathilake, Chathura Herath, Patanachai Tangchaisin, Marlon Pierce, Chris Mattmann, Raminder Singh, Thilina Gunarathne, Eran Chinthaka, Ross Gardler, 2011. Apache airavata: a framework for distributed applications and computational workflows. In Proceedings of the 2011 ACM workshop on Gateway computing environments. 21–28.
[17]
Supun Nakandala, Suresh Marru, Marlon Piece, Sudhakar Pamidighantam, Kenneth Yoshimoto, Terri Schwartz, Subhashini Sivagnanam, Amit Majumdar, and Mark A Miller. 2017. Apache airavata sharing service: A tool for enabling user collaboration in science gateways. In Proceedings of the Practice and Experience in Advanced Research Computing 2017 on Sustainability, Success and Impact. 1–8.
[18]
Marlon Pierce, Suresh Marru, Eroma Abeysinghe, Sudhakar Pamidighantam, Marcus Christie, and Dimuthu Wannipurage. 2018. Supporting science gateways using apache airavata and scigap services. In Proceedings of the Practice and Experience on Advanced Research Computing. 1–4.
[19]
Craig A. Stewart, Timothy M. Cockerill, Ian Foster, David Hancock, Nirav Merchant, Edwin Skidmore, Daniel Stanzione, James Taylor, Steven Tuecke, George Turner, Matthew Vaughn, and Niall I. Gaffney. 2015. Jetstream: A Self-Provisioned, Scalable Science and Engineering Cloud Environment. In Proceedings of the 2015 XSEDE Conference: Scientific Advancements Enabled by Enhanced Cyberinfrastructure (St. Louis, Missouri) (XSEDE ’15). Association for Computing Machinery, New York, NY, USA, Article 29, 8 pages. https://doi.org/10.1145/2792745.2792774
[20]
John Towns, Timothy Cockerill, Maytal Dahan, Ian Foster, Kelly Gaither, Andrew Grimshaw, Victor Hazlewood, Scott Lathrop, Dave Lifka, Gregory D Peterson, 2014. XSEDE: accelerating scientific discovery. Computing in science & engineering 16, 5 (2014), 62–74.

Recommendations

Comments

Please enable JavaScript to view thecomments powered by Disqus.

Information & Contributors

Information

Published In

cover image ACM Conferences
PEARC '20: Practice and Experience in Advanced Research Computing 2020: Catch the Wave
July 2020
556 pages
ISBN:9781450366892
DOI:10.1145/3311790
Permission to make digital or hard copies of all or part of this work for personal or classroom use is granted without fee provided that copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. Copyrights for components of this work owned by others than the author(s) must be honored. Abstracting with credit is permitted. To copy otherwise, or republish, to post on servers or to redistribute to lists, requires prior specific permission and/or a fee. Request permissions from [email protected].

Sponsors

Publisher

Association for Computing Machinery

New York, NY, United States

Publication History

Published: 26 July 2020

Permissions

Request permissions for this article.

Check for updates

Author Tags

  1. Apache Airavata
  2. Proteomics
  3. SciGaP
  4. Science Gateways
  5. Top-down mass spectrometry
  6. XSEDE

Qualifiers

  • Short-paper
  • Research
  • Refereed limited

Funding Sources

Conference

PEARC '20
Sponsor:

Acceptance Rates

Overall Acceptance Rate 133 of 202 submissions, 66%

Contributors

Other Metrics

Bibliometrics & Citations

Bibliometrics

Article Metrics

  • 0
    Total Citations
  • 92
    Total Downloads
  • Downloads (Last 12 months)9
  • Downloads (Last 6 weeks)0
Reflects downloads up to 14 Dec 2024

Other Metrics

Citations

View Options

Login options

View options

PDF

View or Download as a PDF file.

PDF

eReader

View online with eReader.

eReader

HTML Format

View this article in HTML Format.

HTML Format

Media

Figures

Other

Tables

Share

Share

Share this Publication link

Share on social media