Thesis Open Access

Computational solutions for quality control of mass spectrometry-based proteomics

Bittremieux, Wout

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<identifier identifierType="DOI">10.5281/zenodo.1059123</identifier>
<creators>
<creator>
<creatorName>Bittremieux, Wout</creatorName>
<givenName>Wout</givenName>
<familyName>Bittremieux</familyName>
<nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-3105-1359</nameIdentifier>
<affiliation>University of Antwerp</affiliation>
</creator>
</creators>
<titles>
<title>Computational solutions for quality control of mass spectrometry-based proteomics</title>
</titles>
<publisher>Zenodo</publisher>
<publicationYear>2017</publicationYear>
<contributors>
<contributor contributorType="Supervisor">
<contributorName>Laukens, Kris</contributorName>
<givenName>Kris</givenName>
<familyName>Laukens</familyName>
<affiliation>University of Antwerp, Antwerp, Belgium</affiliation>
</contributor>
<contributor contributorType="Supervisor">
<contributorName>Goethals, Bart</contributorName>
<givenName>Bart</givenName>
<familyName>Goethals</familyName>
<affiliation>University of Antwerp, Antwerp, Belgium</affiliation>
</contributor>
</contributors>
<dates>
<date dateType="Issued">2017-02-24</date>
</dates>
<resourceType resourceTypeGeneral="Text">Thesis</resourceType>
<alternateIdentifiers>
<alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/1059123</alternateIdentifier>
</alternateIdentifiers>
<relatedIdentifiers>
<relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.1059122</relatedIdentifier>
</relatedIdentifiers>
<rightsList>
<rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
</rightsList>
<descriptions>
<description descriptionType="Abstract">&lt;p&gt;Mass spectrometry is an advanced analytical technique that can be used to identify and quantify the protein content of complex biological samples. Unfortunately mass spectrometry-based proteomics experiments can be subject to a large variability, which forms an obstacle to obtaining accurate and reproducible results. Therefore, to inspire confidence in the generated results a comprehensive and systematic approach to quality control is an essential requirement.&lt;/p&gt;

&lt;p&gt;In this dissertation we present several computational solutions for quality control of mass spectrometry-based proteomics. In order to successfully employ comprehensive quality control procedures to assess the validity of&lt;br&gt;
the experimental results three basic requirements need to be fulfilled: (i) descriptive quality control metrics that characterize the experimental performance should be defined; (ii) the basic technical infrastructure to unambiguously store and communicate quality control data has to be available; (iii) advanced analysis techniques are needed to derive actionable insights from the quality control data.&lt;/p&gt;

&lt;p&gt;First, we show how secondary metrics that are not related to the spectral data, such as instrument metrics and environment variables, provide a complementary view on the experimental quality. We present the user-friendly Instrument MONitoring DataBase (iMonDB) toolset to manage and visualize these secondary metrics. Second, we introduce the Human Proteome Organization (HUPO) – Proteomics Standards Initiative (PSI) Quality Control&lt;br&gt;
working group, whose aim it is to provide a unifying framework for quality control data. We show how the standard qcML file format for mass spectrometry quality control data can be used as the focal point of a strong community-driven ecosystem of quality control tools and methodologies. Third, we present an unsupervised outlier detection workflow to automatically discriminate low-quality mass spectrometry experiments from high-quality&lt;br&gt;
mass spectrometry experiments. We show how this workflow can replicate expert knowledge in a data-driven fashion, enabling the substitution of time-consuming manual analyses by automated decision-making. Finally, we show how approximate nearest neighbor indexing can be used to speed up spectral library open modification searching by several orders of magnitude, leading to a record number of spectrum identifications in a minimal processing time.&lt;/p&gt;

&lt;p&gt;We conclude with an overview of potential future steps that can be taken to further improve computational quality control methods for mass spectrometry-based proteomics, as well as discussing some of the opportunities to apply advanced machine learning techniques in this field with related challenges.&lt;/p&gt;</description>
</descriptions>
</resource>

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