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1.  Merging and scoring molecular interactions utilising existing community standards: tools, use-cases and a case study 
The evidence that two molecules interact in a living cell is often inferred from multiple different experiments. Experimental data is captured in multiple repositories, but there is no simple way to assess the evidence of an interaction occurring in a cellular environment. Merging and scoring of data are commonly required operations after querying for the details of specific molecular interactions, to remove redundancy and assess the strength of accompanying experimental evidence. We have developed both a merging algorithm and a scoring system for molecular interactions based on the proteomics standard initiative–molecular interaction standards. In this manuscript, we introduce these two algorithms and provide community access to the tool suite, describe examples of how these tools are useful to selectively present molecular interaction data and demonstrate a case where the algorithms were successfully used to identify a systematic error in an existing dataset.
doi:10.1093/database/bau131
PMCID: PMC4316181  PMID: 25652942
2.  jmzTab: A Java interface to the mzTab data standard 
Proteomics  2014;14(11):1328-1332.
mzTab is the most recent standard format developed by the Proteomics Standards Initiative. mzTab is a flexible tab-delimited file that can capture identification and quantification results coming from MS-based proteomics and metabolomics approaches. We here present an open-source Java application programming interface for mzTab called jmzTab. The software allows the efficient processing of mzTab files, providing read and write capabilities, and is designed to be embedded in other software packages. The second key feature of the jmzTab model is that it provides a flexible framework to maintain the logical integrity between the metadata and the table-based sections in the mzTab files. In this article, as two example implementations, we also describe two stand-alone tools that can be used to validate mzTab files and to convert PRIDE XML files to mzTab. The library is freely available at http://mztab.googlecode.com.
doi:10.1002/pmic.201300560
PMCID: PMC4230411  PMID: 24659499
Bioinformatics; Data standard; Java application programming interface; Proteomics Standards Initiative
3.  Integration of Cardiac Proteome Biology and Medicine by a Specialized Knowledgebase 
Circulation research  2013;113(9):1043-1053.
Rationale
Omics sciences enable a systems-level perspective in characterizing cardiovascular biology. Integration of diverse proteomics data via a computational strategy will catalyze the assembly of contextualized knowledge, foster discoveries through multidisciplinary investigations, and minimize unnecessary redundancy in research efforts.
Objective
The goal of this project is to develop a consolidated cardiac proteome knowledgebase with novel bioinformatics pipeline and web portals, thereby serving as a new resource to advance cardiovascular biology and medicine.
Methods and Results
We created Cardiac Organellar Protein Atlas Knowledgebase (COPaKB), a centralized platform of high quality cardiac proteomic data, bioinformatics tools and relevant cardiovascular phenotypes. Currently, COPaKB features eight organellar modules, comprising 4,203 LC-MS/MS experiments from human, mouse, drosophila and C. elegans as well as expression images of 10,924 proteins in human myocardium. In addition, the Java-coded bioinformatics tools provided by COPaKB enable cardiovascular investigators in all disciplines to retrieve and analyze pertinent organellar protein properties of interest.
Conclusions
COPaKB (www.HeartProteome.org) provides an innovative and interactive resource, which connects research interests with the new biological discoveries in protein sciences. With an array of intuitive tools in this unified web server, non-proteomics investigators can conveniently collaborate with proteomics specialists to dissect the molecular signatures of cardiovascular phenotypes.
doi:10.1161/CIRCRESAHA.113.301151
PMCID: PMC4076475  PMID: 23965338
Cardiovascular Proteomics; COPaKB; Spectral Library; Omics Science; knowledge translation; bioinformatics; organelle; proteomics; mitochondria
5.  Characterization, Design, and Function of the Mitochondrial Proteome: From Organs to Organisms 
Journal of proteome research  2013;13(2):433-446.
Mitochondria are a common energy source for organs and organisms; their diverse functions are specialized according to the unique phenotypes of their hosting environment. Perturbation of mitochondrial homeostasis accompanies significant pathological phenotypes. However, the connections between mitochondrial proteome properties and function remain to be experimentally established on a systematic level. This uncertainty impedes the contextualization and translation of proteomic data to the molecular derivations of mitochondrial diseases. We present a collection of mitochondrial features and functions from four model systems, including two cardiac mitochondrial proteomes from distinct genomes (human and mouse), two unique organ mitochondrial proteomes from identical genetic codons (mouse heart and mouse liver), as well as a relevant metazoan out-group (drosophila). The data, composed of mitochondrial protein abundance and their biochemical activities, capture the core functionalities of these mitochondria. This investigation allowed us to redefine the core mitochondrial proteome from organs and organisms, as well as the relevant contributions from genetic information and hosting milieu. Our study has identified significant enrichment of disease-associated genes and their products. Furthermore, correlational analyses suggest that mitochondrial proteome design is primarily driven by cellular environment. Taken together, these results connect proteome feature with mitochondrial function, providing a prospective resource for mitochondrial pathophysiology and developing novel therapeutic targets in medicine.
doi:10.1021/pr400539j
PMCID: PMC4076470  PMID: 24070373
mitochondrial proteome; mitochondrial function; heart diseases; intergenomic; intragenomic; proteomic comparisons
6.  The mzTab Data Exchange Format: Communicating Mass-spectrometry-based Proteomics and Metabolomics Experimental Results to a Wider Audience* 
Molecular & Cellular Proteomics : MCP  2014;13(10):2765-2775.
The HUPO Proteomics Standards Initiative has developed several standardized data formats to facilitate data sharing in mass spectrometry (MS)-based proteomics. These allow researchers to report their complete results in a unified way. However, at present, there is no format to describe the final qualitative and quantitative results for proteomics and metabolomics experiments in a simple tabular format. Many downstream analysis use cases are only concerned with the final results of an experiment and require an easily accessible format, compatible with tools such as Microsoft Excel or R.
We developed the mzTab file format for MS-based proteomics and metabolomics results to meet this need. mzTab is intended as a lightweight supplement to the existing standard XML-based file formats (mzML, mzIdentML, mzQuantML), providing a comprehensive summary, similar in concept to the supplemental material of a scientific publication. mzTab files can contain protein, peptide, and small molecule identifications together with experimental metadata and basic quantitative information. The format is not intended to store the complete experimental evidence but provides mechanisms to report results at different levels of detail. These range from a simple summary of the final results to a representation of the results including the experimental design. This format is ideally suited to make MS-based proteomics and metabolomics results available to a wider biological community outside the field of MS. Several software tools for proteomics and metabolomics have already adapted the format as an output format. The comprehensive mzTab specification document and extensive additional documentation can be found online.
doi:10.1074/mcp.O113.036681
PMCID: PMC4189001  PMID: 24980485
7.  qcML: An Exchange Format for Quality Control Metrics from Mass Spectrometry Experiments*  
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.
doi:10.1074/mcp.M113.035907
PMCID: PMC4125725  PMID: 24760958
8.  BioJS: an open source JavaScript framework for biological data visualization 
Bioinformatics  2013;29(8):1103-1104.
Summary: BioJS is an open-source project whose main objective is the visualization of biological data in JavaScript. BioJS provides an easy-to-use consistent framework for bioinformatics application programmers. It follows a community-driven standard specification that includes a collection of components purposely designed to require a very simple configuration and installation. In addition to the programming framework, BioJS provides a centralized repository of components available for reutilization by the bioinformatics community.
Availability and implementation: http://code.google.com/p/biojs/.
Contact: rafael@ebi.ac.uk
Supplementary information: Supplementary data are available at Bioinformatics online.
doi:10.1093/bioinformatics/btt100
PMCID: PMC3624812  PMID: 23435069
9.  BioJS: an open source standard for biological visualisation – its status in 2014 
F1000Research  2014;3:55.
BioJS is a community-based standard and repository of functional components to represent biological information on the web. The development of BioJS has been prompted by the growing need for bioinformatics visualisation tools to be easily shared, reused and discovered. Its modular architecture makes it easy for users to find a specific functionality without needing to know how it has been built, while components can be extended or created for implementing new functionality. The BioJS community of developers currently provides a range of functionality that is open access and freely available. A registry has been set up that categorises and provides installation instructions and testing facilities at http://www.ebi.ac.uk/tools/biojs/. The source code for all components is available for ready use at https://github.com/biojs/biojs.
doi:10.12688/f1000research.3-55.v1
PMCID: PMC4103492  PMID: 25075290
10.  Ten Years of Standardizing Proteomic Data: a report on the HUPO-PSI Spring Workshop 12–14th April 2012, San Diego, USA 
Proteomics  2012;12(18):2767-2772.
The Human Proteome Organisation Proteomics Standards Initiative (HUPO-PSI) was established in 2002 with the aim of defining community standards for data representation in proteomics and facilitating data comparison, exchange and verification. Over the last 10 years significant advances have been made, with common data standards now published and implemented in the field of both mass spectrometry and molecular interactions. The 2012 meeting further advanced this work, with the mass spectrometry groups finalising approaches to capturing the output from recent developments in the field, such as quantitative proteomics and SRM. The molecular interaction group focused on improving the integration of data from multiple resources. Both groups united with a guest work track, organized by the HUPO Technology/Standards Committee, to formulate proposals for data submissions from the HUPO Human Proteome Project and to start an initiative to collect standard experimental protocols.
doi:10.1002/pmic.201270126
PMCID: PMC3895333  PMID: 22969026
11.  Controlled vocabularies and ontologies in proteomics: Overview, principles and practice☆ 
Biochimica et Biophysica Acta  2014;1844(1):98-107.
This paper focuses on the use of controlled vocabularies (CVs) and ontologies especially in the area of proteomics, primarily related to the work of the Proteomics Standards Initiative (PSI). It describes the relevant proteomics standard formats and the ontologies used within them. Software and tools for working with these ontology files are also discussed. The article also examines the “mapping files” used to ensure correct controlled vocabulary terms that are placed within PSI standards and the fulfillment of the MIAPE (Minimum Information about a Proteomics Experiment) requirements. This article is part of a Special Issue entitled: Computational Proteomics in the Post-Identification Era. Guest Editors: Martin Eisenacher and Christian Stephan.
Highlights
► The semantic annotation using ontologies is a prerequisite for the semantic web. ► The HUPO-PSI defined a set of XML-based standard formats for proteomics. ► These standard formats allow the referencing of CV terms defined in obo files. ► The CV terms can be used to enforce MIAPE compliance of the data files. ► The mass spectrometry CV is constantly maintained in a community process.
doi:10.1016/j.bbapap.2013.02.017
PMCID: PMC3898906  PMID: 23429179
ANDI-MS, Analytical Data Interchange format for Mass Spectrometry; AniML, Analytical Information Markup Language; API, Application Programming Interface; ASCII, American Standard Code for Information Interchange; ASTM, American Society for Testing and Materials; BTO, BRENDA (BRaunschweig ENzyme DAtabase) Tissue Ontology; ChEBI, Chemical Entities of Biological Interest; CV, Controlled Vocabulary; DL, Description Logic; EBI, European Bioinformatics Institute; HDF5, Hierarchical Data Format, version 5; HUPO-PSI, Human Proteome Organisation-Proteomics Standards Initiative; ICD, International Classification of Diseases; IUPAC, International Union for Pure and Applied Chemistry; JCAMP-DX, Joint Committee on Atomic and Molecular Physical data-Data eXchange format; MALDI, Matrix Assisted Laser Desorption Ionization; MeSH, Medical Subject Headings; MI, Molecular Interaction; MIBBI, Minimal Information for Biological and Biomedical Investigations; MITAB, Molecular Interactions TABular format; MIAPE, Minimum Information About a Proteomics Experiment; MS, Mass Spectrometry; NCBI, National Center for Biotechnology Information; NCBO, National Center for Biomedical Ontology; netCDF, Network Common Data Format; OBI, Ontology for Biomedical Investigations; OBO, Open Biological and Biomedical Ontologies; OLS, Ontology Lookup Service; OWL, Web Ontology Language; PAR, Protein Affinity Reagents; PATO, Phenotype Attribute Trait Ontology; PRIDE, PRoteomics IDEntifications database; RDF(S), Resource Description Framework (Schema); SRM, Selected Reaction Monitoring; TPP, Trans-Proteomic Pipeline; URI, Uniform Resource Identifier; XSLT, eXtensible Stylesheet Language Transformation; YAFMS, Yet Another Format for Mass Spectrometry; Proteomics data standards; Controlled vocabularies; Ontologies in proteomics; Ontology formats; Ontology editors and software; Ontology maintenance
12.  Open source libraries and frameworks for mass spectrometry based proteomics: A developer's perspective☆ 
Biochimica et Biophysica Acta  2014;1844(1):63-76.
Data processing, management and visualization are central and critical components of a state of the art high-throughput mass spectrometry (MS)-based proteomics experiment, and are often some of the most time-consuming steps, especially for labs without much bioinformatics support. The growing interest in the field of proteomics has triggered an increase in the development of new software libraries, including freely available and open-source software. From database search analysis to post-processing of the identification results, even though the objectives of these libraries and packages can vary significantly, they usually share a number of features. Common use cases include the handling of protein and peptide sequences, the parsing of results from various proteomics search engines output files, and the visualization of MS-related information (including mass spectra and chromatograms). In this review, we provide an overview of the existing software libraries, open-source frameworks and also, we give information on some of the freely available applications which make use of them. This article is part of a Special Issue entitled: Computational Proteomics in the Post-Identification Era. Guest Editors: Martin Eisenacher and Christian Stephan.
Highlights
•A review of existing open-source software for computational proteomics.•Available software for each step in a typical MS experiment is described.•OpenMS, TPP, compomics, ProteoWizard, JPL, PRIDE toolsuite are covered in detail.•Different programming languages are considered (Java, Perl, C++ or Python).
doi:10.1016/j.bbapap.2013.02.032
PMCID: PMC3898926  PMID: 23467006
AMT, Accurate Mass Tag; ATAQS, Automated and Targeted Analysis with Quantitative SRM; CV, Controlled Vocabulary; DAO, Data Access Object; EBI, European Bioinformatics Institute; emPAI, exponentially modified Protein Abundance Index; FDR, False Discovery Rate; (HUPO)-PSI, (Human Proteome Organization) — Proteomics Standards Initiative; GUI, Graphical User Interface; ICAT, Isotope-Coded Affinity Tags; ICPL, Isotope-Coded Protein Label; IPTL, Isobaric Peptide Termini Labeling; ISB, Institute for Systems Biology; iTRAQ, Isobaric Tag for Relative and Absolute Quantitation; JPL, Java Proteomic Library; LC-MS, Liquid Chromatography–Mass Spectrometry; LIMS, Laboratory Information Management System; MGF, Mascot Generic Format; MIAPE, Minimum Information About a Proteomics Experiment; MS, Mass Spectrometry; SILAC, Stable Isotope Labeling by Amino acids in Cell culture; PASSEL, PeptideAtlas SRM Experiment Library; PRIDE, PRoteomics IDEntifications (database); PSM, Peptide Spectrum Match; PTM, Post-Translational Modifications; RT, Retention Time; SRM, Selected Reaction Monitoring; TMT, Tandem Mass Tag; TOPP, The OpenMS Proteomics Pipeline; TPP, Trans-Proteomic Pipeline; Proteomics; Databases; Bioinformatics; Software libraries; Application programming interface; Open source software
13.  The Reactome pathway knowledgebase 
Nucleic Acids Research  2013;42(Database issue):D472-D477.
Reactome (http://www.reactome.org) is a manually curated open-source open-data resource of human pathways and reactions. The current version 46 describes 7088 human proteins (34% of the predicted human proteome), participating in 6744 reactions based on data extracted from 15 107 research publications with PubMed links. The Reactome Web site and analysis tool set have been completely redesigned to increase speed, flexibility and user friendliness. The data model has been extended to support annotation of disease processes due to infectious agents and to mutation.
doi:10.1093/nar/gkt1102
PMCID: PMC3965010  PMID: 24243840
14.  The MIntAct project—IntAct as a common curation platform for 11 molecular interaction databases 
Nucleic Acids Research  2013;42(Database issue):D358-D363.
IntAct (freely available at http://www.ebi.ac.uk/intact) is an open-source, open data molecular interaction database populated by data either curated from the literature or from direct data depositions. IntAct has developed a sophisticated web-based curation tool, capable of supporting both IMEx- and MIMIx-level curation. This tool is now utilized by multiple additional curation teams, all of whom annotate data directly into the IntAct database. Members of the IntAct team supply appropriate levels of training, perform quality control on entries and take responsibility for long-term data maintenance. Recently, the MINT and IntAct databases decided to merge their separate efforts to make optimal use of limited developer resources and maximize the curation output. All data manually curated by the MINT curators have been moved into the IntAct database at EMBL-EBI and are merged with the existing IntAct dataset. Both IntAct and MINT are active contributors to the IMEx consortium (http://www.imexconsortium.org).
doi:10.1093/nar/gkt1115
PMCID: PMC3965093  PMID: 24234451
15.  Path2Models: large-scale generation of computational models from biochemical pathway maps 
BMC Systems Biology  2013;7:116.
Background
Systems biology projects and omics technologies have led to a growing number of biochemical pathway models and reconstructions. However, the majority of these models are still created de novo, based on literature mining and the manual processing of pathway data.
Results
To increase the efficiency of model creation, the Path2Models project has automatically generated mathematical models from pathway representations using a suite of freely available software. Data sources include KEGG, BioCarta, MetaCyc and SABIO-RK. Depending on the source data, three types of models are provided: kinetic, logical and constraint-based. Models from over 2 600 organisms are encoded consistently in SBML, and are made freely available through BioModels Database at http://www.ebi.ac.uk/biomodels-main/path2models. Each model contains the list of participants, their interactions, the relevant mathematical constructs, and initial parameter values. Most models are also available as easy-to-understand graphical SBGN maps.
Conclusions
To date, the project has resulted in more than 140 000 freely available models. Such a resource can tremendously accelerate the development of mathematical models by providing initial starting models for simulation and analysis, which can be subsequently curated and further parameterized.
doi:10.1186/1752-0509-7-116
PMCID: PMC4228421  PMID: 24180668
Modular rate law; Constraint based models; Logical models; SBGN; SBML
16.  Capturing cooperative interactions with the PSI-MI format 
The complex biological processes that control cellular function are mediated by intricate networks of molecular interactions. Accumulating evidence indicates that these interactions are often interdependent, thus acting cooperatively. Cooperative interactions are prevalent in and indispensible for reliable and robust control of cell regulation, as they underlie the conditional decision-making capability of large regulatory complexes. Despite an increased focus on experimental elucidation of the molecular details of cooperative binding events, as evidenced by their growing occurrence in literature, they are currently lacking from the main bioinformatics resources. One of the contributing factors to this deficiency is the lack of a computer-readable standard representation and exchange format for cooperative interaction data. To tackle this shortcoming, we added functionality to the widely used PSI-MI interchange format for molecular interaction data by defining new controlled vocabulary terms that allow annotation of different aspects of cooperativity without making structural changes to the underlying XML schema. As a result, we are able to capture cooperative interaction data in a structured format that is backward compatible with PSI-MI–based data and applications. This will facilitate the storage, exchange and analysis of cooperative interaction data, which in turn will advance experimental research on this fundamental principle in biology.
Database URL: http://psi-mi-cooperativeinteractions.embl.de/
doi:10.1093/database/bat066
PMCID: PMC3782717  PMID: 24067240
17.  Protein Interaction Data Curation - The International Molecular Exchange Consortium (IMEx) 
Nature methods  2012;9(4):345-350.
The IMEx consortium is an international collaboration between major public interaction data providers to share curation effort and make a non-redundant set of protein interactions available in a single search interface on a common website (www.imexconsortium.org). Common curation rules have been developed and a central registry is used to manage the selection of articles to enter into the dataset. The advantages of such a service to the user, quality control measures adopted and data distribution practices are discussed.
doi:10.1038/nmeth.1931
PMCID: PMC3703241  PMID: 22453911
18.  Tools (Viewer, Library and Validator) that Facilitate Use of the Peptide and Protein Identification Standard Format, Termed mzIdentML* 
Molecular & Cellular Proteomics : MCP  2013;12(11):3026-3035.
The Proteomics Standards Initiative has recently released the mzIdentML data standard for representing peptide and protein identification results, for example, created by a search engine. When a new standard format is produced, it is important that software tools are available that make it straightforward for laboratory scientists to use it routinely and for bioinformaticians to embed support in their own tools. Here we report the release of several open-source Java-based software packages based on mzIdentML: ProteoIDViewer, mzidLibrary, and mzidValidator. The ProteoIDViewer is a desktop application allowing users to visualize mzIdentML-formatted results originating from any appropriate identification software; it supports visualization of all the features of the mzIdentML format. The mzidLibrary is a software library containing routines for importing data from external search engines, post-processing identification data (such as false discovery rate calculations), combining results from multiple search engines, performing protein inference, setting identification thresholds, and exporting results from mzIdentML to plain text files. The mzidValidator is able to process files and report warnings or errors if files are not correctly formatted or contain some semantic error. We anticipate that these developments will simplify adoption of the new standard in proteomics laboratories and the integration of mzIdentML into other software tools. All three tools are freely available in the public domain.
doi:10.1074/mcp.O113.029777
PMCID: PMC3820921  PMID: 23813117
19.  iAnn: an event sharing platform for the life sciences 
Bioinformatics  2013;29(15):1919-1921.
Summary: We present iAnn, an open source community-driven platform for dissemination of life science events, such as courses, conferences and workshops. iAnn allows automatic visualisation and integration of customised event reports. A central repository lies at the core of the platform: curators add submitted events, and these are subsequently accessed via web services. Thus, once an iAnn widget is incorporated into a website, it permanently shows timely relevant information as if it were native to the remote site. At the same time, announcements submitted to the repository are automatically disseminated to all portals that query the system. To facilitate the visualization of announcements, iAnn provides powerful filtering options and views, integrated in Google Maps and Google Calendar. All iAnn widgets are freely available.
Availability: http://iann.pro/iannviewer
Contact: manuel.corpas@tgac.ac.uk
doi:10.1093/bioinformatics/btt306
PMCID: PMC3712218  PMID: 23742982
20.  PRIDE Cluster: building the consensus of proteomics data 
Nature methods  2013;10(2):95-96.
doi:10.1038/nmeth.2343
PMCID: PMC3667236  PMID: 23361086
21.  A new reference implementation of the PSICQUIC web service 
Nucleic Acids Research  2013;41(Web Server issue):W601-W606.
The Proteomics Standard Initiative Common QUery InterfaCe (PSICQUIC) specification was created by the Human Proteome Organization Proteomics Standards Initiative (HUPO-PSI) to enable computational access to molecular-interaction data resources by means of a standard Web Service and query language. Currently providing >150 million binary interaction evidences from 28 servers globally, the PSICQUIC interface allows the concurrent search of multiple molecular-interaction information resources using a single query. Here, we present an extension of the PSICQUIC specification (version 1.3), which has been released to be compliant with the enhanced standards in molecular interactions. The new release also includes a new reference implementation of the PSICQUIC server available to the data providers. It offers augmented web service capabilities and improves the user experience. PSICQUIC has been running for almost 5 years, with a user base growing from only 4 data providers to 28 (April 2013) allowing access to 151 310 109 binary interactions. The power of this web service is shown in PSICQUIC View web application, an example of how to simultaneously query, browse and download results from the different PSICQUIC servers. This application is free and open to all users with no login requirement (http://www.ebi.ac.uk/Tools/webservices/psicquic/view/main.xhtml).
doi:10.1093/nar/gkt392
PMCID: PMC3977660  PMID: 23671334
22.  LipidHome: A Database of Theoretical Lipids Optimized for High Throughput Mass Spectrometry Lipidomics 
PLoS ONE  2013;8(5):e61951.
Protein sequence databases are the pillar upon which modern proteomics is supported, representing a stable reference space of predicted and validated proteins. One example of such resources is UniProt, enriched with both expertly curated and automatic annotations. Taken largely for granted, similar mature resources such as UniProt are not available yet in some other “omics” fields, lipidomics being one of them. While having a seasoned community of wet lab scientists, lipidomics lies significantly behind proteomics in the adoption of data standards and other core bioinformatics concepts. This work aims to reduce the gap by developing an equivalent resource to UniProt called ‘LipidHome’, providing theoretically generated lipid molecules and useful metadata. Using the ‘FASTLipid’ Java library, a database was populated with theoretical lipids, generated from a set of community agreed upon chemical bounds. In parallel, a web application was developed to present the information and provide computational access via a web service. Designed specifically to accommodate high throughput mass spectrometry based approaches, lipids are organised into a hierarchy that reflects the variety in the structural resolution of lipid identifications. Additionally, cross-references to other lipid related resources and papers that cite specific lipids were used to annotate lipid records. The web application encompasses a browser for viewing lipid records and a ‘tools’ section where an MS1 search engine is currently implemented. LipidHome can be accessed at http://www.ebi.ac.uk/apweiler-srv/lipidhome.
doi:10.1371/journal.pone.0061951
PMCID: PMC3646891  PMID: 23667450
23.  Towards the Collaborative Curation of the Registry underlying identifiers.org 
The MIRIAM Registry (http://www.ebi.ac.uk/miriam/) records information about collections of data in the life sciences, as well as where it can be obtained. This information is used, in combination with the resolving infrastructure of Identifiers.org (http://identifiers.org/), to generate globally unique identifiers, in the form of Uniform Resource Identifier. These identifiers are now widely used to provide perennial cross-references and annotations. The growing demand for these identifiers results in a significant increase in curational efforts to maintain the underlying registry. This requires the design and implementation of an economically viable and sustainable solution able to cope with such expansion. We briefly describe the Registry, the current curation duties entailed, and our plans to extend and distribute this workload through collaborative and community efforts.
doi:10.1093/database/bat017
PMCID: PMC3625955  PMID: 23584831
24.  The HUPO proteomics standards initiative- mass spectrometry controlled vocabulary 
Controlled vocabularies (CVs), i.e. a collection of predefined terms describing a modeling domain, used for the semantic annotation of data, and ontologies are used in structured data formats and databases to avoid inconsistencies in annotation, to have a unique (and preferably short) accession number and to give researchers and computer algorithms the possibility for more expressive semantic annotation of data. The Human Proteome Organization (HUPO)–Proteomics Standards Initiative (PSI) makes extensive use of ontologies/CVs in their data formats. The PSI-Mass Spectrometry (MS) CV contains all the terms used in the PSI MS–related data standards. The CV contains a logical hierarchical structure to ensure ease of maintenance and the development of software that makes use of complex semantics. The CV contains terms required for a complete description of an MS analysis pipeline used in proteomics, including sample labeling, digestion enzymes, instrumentation parts and parameters, software used for identification and quantification of peptides/proteins and the parameters and scores used to determine their significance. Owing to the range of topics covered by the CV, collaborative development across several PSI working groups, including proteomics research groups, instrument manufacturers and software vendors, was necessary. In this article, we describe the overall structure of the CV, the process by which it has been developed and is maintained and the dependencies on other ontologies.
Database URL: http://psidev.cvs.sourceforge.net/viewvc/psidev/psi/psi-ms/mzML/controlledVocabulary/psi-ms.obo
doi:10.1093/database/bat009
PMCID: PMC3594986  PMID: 23482073
25.  Recommendations for Mass Spectrometry Data Quality Metrics for Open Access Data (Corollary to the Amsterdam Principles) 
Journal of Proteome Research  2011;11(2):1412-1419.
Policies supporting the rapid and open sharing of proteomic data are being implemented by the leading journals in the field. The proteomics community is taking steps to ensure that data are made publicly accessible and are of high quality, a challenging task that requires the development and deployment of methods for measuring and documenting data quality metrics. On September 18, 2010, the U.S. National Cancer Institute (NCI) convened the “International Workshop on Proteomic Data Quality Metrics” in Sydney, Australia, to identify and address issues facing the development and use of such methods for open access proteomics data. The stakeholders at the workshop enumerated the key principles underlying a framework for data quality assessment in mass spectrometry data that will meet the needs of the research community, journals, funding agencies, and data repositories. Attendees discussed and agreed up on two primary needs for the wide use of quality metrics: (1) an evolving list of comprehensive quality metrics and (2) standards accompanied by software analytics. Attendees stressed the importance of increased education and training programs to promote reliable protocols in proteomics. This workshop report explores the historic precedents, key discussions, and necessary next steps to enhance the quality of open access data.
By agreement, this article is published simultaneously in the Journal of Proteome Research, Molecular and Cellular Proteomics, Proteomics, and Proteomics Clinical Applications as a public service to the research community. The peer review process was a coordinated effort conducted by a panel of referees selected by the journals.
doi:10.1021/pr201071t
PMCID: PMC3272102  PMID: 22053864
selected reaction monitoring; bioinformatics; data quality; metrics; open access; Amsterdam Principles; standards

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