April 23, 2014 Journal article Open Access

Walzer, Mathias; Espona Pernas, Lucia; Nasso, Sara; Bittremieux, Wout; Nahnsen, Sven; Kelchtermans, Pieter; Pichler, Peter; van den Toorn, Henk W. P.; Staes, An; Vandenbussche, Jonathan; Mazanek, Michael; Taus, Thomas; Scheltema, Richard A.; Kelstrup, Christian D.; Gatto, Laurent; van Breukelen, Bas; Aiche, Stephan; Valkenborg, Dirk; Laukens, Kris; Lilley, Kathryn S.; Olsen, Jesper V.; Heck, Albert J. R.; Mechtler, Karl; Aebersold, Ruedi; Gevaert, Kris; Vizcaíno, Juan Antonio; Hermjakob, Henning; Kohlbacher, Oliver; Martens, Lennart

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    "description": "<p>Quality control is increasingly recognized as a crucial aspect of mass spectrometry based proteomics. Several recent papers discuss relevant parameters for quality control and present applications to extract these from the instrumental raw data. What has been missing, however, is a standard data exchange format for reporting these performance metrics. We therefore developed the qcML format, an XML-based standard that follows the design principles of the related mzML, mzIdentML, mzQuantML, and TraML standards from the HUPO-PSI (Proteomics Standards Initiative). In addition to the XML format, we also provide tools for the calculation of a wide range of quality metrics as well as a database format and interconversion tools, so that existing LIMS systems can easily add relational storage of the quality control data to their existing schema. We here describe the qcML specification, along with possible use cases and an illustrative example of the subsequent analysis possibilities. All information about qcML is available at http://code.google.com/p/qcml.</p>", 
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    "title": "qcML: An exchange format for quality control metrics from mass spectrometry experiments", 
    "journal": {
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      "issue": "8", 
      "pages": "1905-1913", 
      "title": "Molecular & Cellular Proteomics"
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    "publication_date": "2014-04-23", 
    "creators": [
      {
        "affiliation": "Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, and Dept. of Computer Science, University of Tuebingen, Germany", 
        "name": "Walzer, Mathias"
      }, 
      {
        "affiliation": "Department of Biology, Institute of Molecular Systems Biology, Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich, 8092 Zurich, Switzerland", 
        "name": "Espona Pernas, Lucia"
      }, 
      {
        "affiliation": "Institute of Molecular Life Sciences, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland", 
        "name": "Nasso, Sara"
      }, 
      {
        "affiliation": "Department of Mathematics and Computer Science, University of Antwerp, Antwerp, Belgium", 
        "name": "Bittremieux, Wout"
      }, 
      {
        "affiliation": "Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, and Dept. of Computer Science, University of Tuebingen, Germany", 
        "name": "Nahnsen, Sven"
      }, 
      {
        "affiliation": "Department of Medical Protein Research, VIB, B-9000 Ghent, Belgium", 
        "name": "Kelchtermans, Pieter"
      }, 
      {
        "affiliation": "Research Institute of Molecular Pathology (IMP), Dr. Bohr-Gasse 7, A-1030 Vienna, Austria", 
        "name": "Pichler, Peter"
      }, 
      {
        "affiliation": "Biomolecular Mass Spectrometry and Proteomics, Bijvoet Center for Biomolecular Research and Utrecht Institute for Pharmaceutical Sciences, Utrecht University, Padualaan 8, 3584 CH Utrecht, Netherlands", 
        "name": "van den Toorn, Henk W. P."
      }, 
      {
        "affiliation": "Department of Medical Protein Research, VIB, B-9000 Ghent, Belgium", 
        "name": "Staes, An"
      }, 
      {
        "affiliation": "Department of Medical Protein Research, VIB, B-9000 Ghent, Belgium", 
        "name": "Vandenbussche, Jonathan"
      }, 
      {
        "affiliation": "Research Institute of Molecular Pathology (IMP), Dr. Bohr-Gasse 7, A-1030 Vienna, Austria", 
        "name": "Mazanek, Michael"
      }, 
      {
        "affiliation": "Research Institute of Molecular Pathology (IMP), Dr. Bohr-Gasse 7, A-1030 Vienna, Austria", 
        "name": "Taus, Thomas"
      }, 
      {
        "affiliation": "Department of Proteomics and Signal Transduction, Max-Planck Institute of Biochemistry, Am Klopferspitz 18, D-82152 Martinsried, Germany", 
        "name": "Scheltema, Richard A."
      }, 
      {
        "affiliation": "Novo Nordisk Foundation Center for Protein Research, Faculty of Health and Medical Sciences, University of Copenhagen, Blegdamsvej 3b, DK-2200 Copenhagen, Denmark", 
        "name": "Kelstrup, Christian D."
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      {
        "affiliation": "Cambridge Centre for Proteomics, Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, CB2 1GA, United Kingdom", 
        "name": "Gatto, Laurent"
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      {
        "affiliation": "Biomolecular Mass Spectrometry and Proteomics, Bijvoet Center for Biomolecular Research and Utrecht Institute for Pharmaceutical Sciences, Utrecht University, Padualaan 8, 3584 CH Utrecht, Netherlands", 
        "name": "van Breukelen, Bas"
      }, 
      {
        "affiliation": "Department of Mathematics and Computer Science, Freie Universit\u00e4t Berlin, Takustr. 9, 14195 Berlin, Germany", 
        "name": "Aiche, Stephan"
      }, 
      {
        "affiliation": "I-BioStat, Hasselt University, Belgium", 
        "name": "Valkenborg, Dirk"
      }, 
      {
        "affiliation": "Department of Mathematics and Computer Science, University of Antwerp, Antwerp, Belgium", 
        "name": "Laukens, Kris"
      }, 
      {
        "affiliation": "Cambridge Centre for Proteomics, Department of Biochemistry, University of Cambridge, 80 Tennis Court Road, CB2 1GA, United Kingdom", 
        "name": "Lilley, Kathryn S."
      }, 
      {
        "affiliation": "Novo Nordisk Foundation Center for Protein Research, Faculty of Health and Medical Sciences, University of Copenhagen, Blegdamsvej 3b, DK-2200 Copenhagen, Denmark", 
        "name": "Olsen, Jesper V."
      }, 
      {
        "affiliation": "Biomolecular Mass Spectrometry and Proteomics, Bijvoet Center for Biomolecular Research and Utrecht Institute for Pharmaceutical Sciences, Utrecht University, Padualaan 8, 3584 CH Utrecht, Netherlands", 
        "name": "Heck, Albert J. R."
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        "affiliation": "Research Institute of Molecular Pathology (IMP), Dr. Bohr-Gasse 7, A-1030 Vienna, Austria", 
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        "affiliation": "Department of Biology, Institute of Molecular Systems Biology, Eidgen\u00f6ssische Technische Hochschule Z\u00fcrich, 8092 Zurich, Switzerland", 
        "name": "Aebersold, Ruedi"
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      {
        "affiliation": "Department of Medical Protein Research, VIB, B-9000 Ghent, Belgium", 
        "name": "Gevaert, Kris"
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      {
        "affiliation": "European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge, CB10 1SD, UK", 
        "name": "Vizca\u00edno, Juan Antonio"
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        "affiliation": "European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Trust Genome Campus, Hinxton, Cambridge, CB10 1SD, UK", 
        "name": "Hermjakob, Henning"
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        "affiliation": "Applied Bioinformatics, Center for Bioinformatics, Quantitative Biology Center, and Dept. of Computer Science, University of Tuebingen, Germany", 
        "name": "Kohlbacher, Oliver"
      }, 
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        "affiliation": "Department of Medical Protein Research, VIB, B-9000 Ghent, Belgium", 
        "name": "Martens, Lennart"
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