Revision history aware repositories of computational models of biological systems

<p>Abstract</p> <p>Background</p> <p>Building repositories of computational models of biological systems ensures that published models are available for both education and further research, and can provide a source of smaller, previously verified models to integrate into a larger model.</p> <p>One problem with earlier repositories has been the limitations in facilities to record the revision history of models. Often, these facilities are limited to a linear series of versions which were deposited in the repository. This is problematic for several reasons. Firstly, there are many instances in the history of biological systems modelling where an 'ancestral' model is modified by different groups to create many different models. With a linear series of versions, if the changes made to one model are merged into another model, the merge appears as a single item in the history. This hides useful revision history information, and also makes further merges much more difficult, as there is no record of which changes have or have not already been merged. In addition, a long series of individual changes made outside of the repository are also all merged into a single revision when they are put back into the repository, making it difficult to separate out individual changes. Furthermore, many earlier repositories only retain the revision history of individual files, rather than of a group of files. This is an important limitation to overcome, because some types of models, such as CellML 1.1 models, can be developed as a collection of modules, each in a separate file.</p> <p>The need for revision history is widely recognised for computer software, and a lot of work has gone into developing version control systems and distributed version control systems (DVCSs) for tracking the revision history. However, to date, there has been no published research on how DVCSs can be applied to repositories of computational models of biological systems.</p> <p>Results</p> <p>We have extended the Physiome Model Repository software to be fully revision history aware, by building it on top of Mercurial, an existing DVCS. We have demonstrated the utility of this approach, when used in conjunction with the model composition facilities in CellML, to build and understand more complex models. We have also demonstrated the ability of the repository software to present version history to casual users over the web, and to highlight specific versions which are likely to be useful to users.</p> <p>Conclusions</p> <p>Providing facilities for maintaining and using revision history information is an important part of building a useful repository of computational models, as this information is useful both for understanding the source of and justification for parts of a model, and to facilitate automated processes such as merges. The availability of fully revision history aware repositories, and associated tools, will therefore be of significant benefit to the community.</p

Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences

Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the European Commission press release are particularly notable. It has long been accepted that building research on the foundations laid by other scientists is both effective and efficient. Regrettably, some disciplines, chemistry being one, have been slow to recognise the value of sharing and have thus been reluctant to curate their data and information in preparation for exchanging it. The very significant increases in both the volume and the complexity of the datasets produced has encouraged the expansion of e-Research, and stimulated the development of methodologies for managing, organising, and analysing "big data". We review the evolution of cheminformatics, the amalgam of chemistry, computer science, and information technology, and assess the wider e-Science and e-Research perspective. Chemical information does matter, as do matters of communicating data and collaborating with data. For chemistry, unique identifiers, structure representations, and property descriptors are essential to the activities of sharing and exchange. Open science entails the sharing of more than mere facts: for example, the publication of negative outcomes can facilitate better understanding of which synthetic routes to choose, an aspiration of the Dial-a-Molecule Grand Challenge. The protagonists of open notebook science go even further and exchange their thoughts and plans. We consider the concepts of preservation, curation, provenance, discovery, and access in the context of the research lifecycle, and then focus on the role of metadata, particularly the ontologies on which the emerging chemical Semantic Web will depend. Among our conclusions, we present our choice of the "grand challenges" for the preservation and sharing of chemical information

Skills and Knowledge for Data-Intensive Environmental Research.

The scale and magnitude of complex and pressing environmental issues lend urgency to the need for integrative and reproducible analysis and synthesis, facilitated by data-intensive research approaches. However, the recent pace of technological change has been such that appropriate skills to accomplish data-intensive research are lacking among environmental scientists, who more than ever need greater access to training and mentorship in computational skills. Here, we provide a roadmap for raising data competencies of current and next-generation environmental researchers by describing the concepts and skills needed for effectively engaging with the heterogeneous, distributed, and rapidly growing volumes of available data. We articulate five key skills: (1) data management and processing, (2) analysis, (3) software skills for science, (4) visualization, and (5) communication methods for collaboration and dissemination. We provide an overview of the current suite of training initiatives available to environmental scientists and models for closing the skill-transfer gap

Ontology as Product-Service System: Lessons Learned from GO, BFO and DOLCE

This paper defends a view of the Gene Ontology (GO) and of Basic Formal Ontology (BFO) as examples of what the manufacturing industry calls product-service systems. This means that they are products (the ontologies) bundled with a range of ontology services such as updates, training, help desk, and permanent identifiers. The paper argues that GO and BFO are contrasted in this respect with DOLCE, which approximates more closely to a scientific theory or a scientific publication. The paper provides a detailed overview of ontology services and concludes with a discussion of some implications of the product-service system approach for the understanding of the nature of applied ontology. Ontology developer communities are compared in this respect with developers of scientific theories and of standards (such as W3C). For each of these we can ask: what kinds of products do they develop and what kinds of services do they provide for the users of these products

Taxonomy for Humans or Computers? Cognitive Pragmatics for Big Data

Criticism of big data has focused on showing that more is not necessarily better, in the sense that data may lose their value when taken out of context and aggregated together. The next step is to incorporate an awareness of pitfalls for aggregation into the design of data infrastructure and institutions. A common strategy minimizes aggregation errors by increasing the precision of our conventions for identifying and classifying data. As a counterpoint, we argue that there are pragmatic trade-offs between precision and ambiguity that are key to designing effective solutions for generating big data about biodiversity. We focus on the importance of theory-dependence as a source of ambiguity in taxonomic nomenclature and hence a persistent challenge for implementing a single, long-term solution to storing and accessing meaningful sets of biological specimens. We argue that ambiguity does have a positive role to play in scientific progress as a tool for efficiently symbolizing multiple aspects of taxa and mediating between conflicting hypotheses about their nature. Pursuing a deeper understanding of the trade-offs and synthesis of precision and ambiguity as virtues of scientific language and communication systems then offers a productive next step for realizing sound, big biodiversity data services

Improving reproducibility and reuse of modelling results in the life sciences

Research results are complex and include a variety of heterogeneous data. This entails major computational challenges to (i) to manage simulation studies, (ii) to ensure model exchangeability, stability and validity, and (iii) to foster communication between partners. I describe techniques to improve the reproducibility and reuse of modelling results. First, I introduce a method to characterise differences in computational models. Second, I present approaches to obtain shareable and reproducible research results. Altogether, my methods and tools foster exchange and reuse of modelling results.Die verteilte Entwicklung von komplexen Simulationsstudien birgt eine große Zahl an informationstechnischen Herausforderungen: (i) Modelle müssen verwaltet werden; (ii) Reproduzierbarkeit, Stabilität und Gültigkeit von Ergebnissen muss sichergestellt werden; und (iii) die Kommunikation zwischen Partnern muss verbessert werden. Ich stelle Techniken vor, um die Reproduzierbarkeit und Wiederverwendbarkeit von Modellierungsergebnissen zu verbessern. Meine Implementierungen wurden erfolgreich in internationalen Anwendungen integriert und fördern das Teilen von wissenschaftlichen Ergebnissen

Management and provision of computational models

Quantitative models of biological systems provide an understanding of chemical and biological phenomena based on their underlying mechanisms. Moreover, they can be used for example, to predict the behaviour of a system under given conditions or direct future experiments. This has made quantitative models the perfect tools to answer a variety of questions in the biological sciences and has lead to a steady growth of the number of published models.&#xd;&#xa;&#xd;&#xa;To maximise the benefits of this growing body of models, the field needs centralised model repositories that will encourage, facilitate and promote model dissemination and reuse. BioModels Database(http://www.ebi.ac.uk/biomodels/) has been developed to exactly fulfil those needs. In order to ensure the correctness of the models distributed, their structure and behaviour are thoroughly checked. To ease their understanding, the model elements are annotated with terms from controlled vocabularies as well as linked to relevant data resources. Finally, to allow their reuse, the models are provided encoded in community supported and standardised formats.&#xd;&#xa;&#xd;&#xa;However, the modelling field is constantly evolving and data providers, like BioModels Database, are faced with new challenges. For example, models are getting more and more complex (with for instance the availability of whole organism metabolic network reconstructions) and this has a direct impact on the performance of hosting infrastructures and annotation procedures. Also, models are now being developed collaboratively: this requires new methodologies and systems, akin to the ones used in software development (with for example versioned repositories of models). Moreover, very different kinds of models are being developed by diverse communities, but ultimately their data management needs are very similar.&#xd;&#xa;&#xd;&#xa;This talk will introduce the needs which lead to the development of BioModels Database, present the resource and its current infrastructure and finally discuss the challenges that we are facing today and the plans to overcome them

Annotation-based storage and retrieval of models and simulation descriptions in computational biology

This work aimed at enhancing reuse of computational biology models by identifying and formalizing relevant meta-information. One type of meta-information investigated in this thesis is experiment-related meta-information attached to a model, which is necessary to accurately recreate simulations. The main results are: a detailed concept for model annotation, a proposed format for the encoding of simulation experiment setups, a storage solution for standardized model representations and the development of a retrieval concept.Die vorliegende Arbeit widmete sich der besseren Wiederverwendung biologischer Simulationsmodelle. Ziele waren die Identifikation und Formalisierung relevanter Modell-Meta-Informationen, sowie die Entwicklung geeigneter Modellspeicherungs- und Modellretrieval-Konzepte. Wichtigste Ergebnisse der Arbeit sind ein detailliertes Modellannotationskonzept, ein Formatvorschlag für standardisierte Kodierung von Simulationsexperimenten in XML, eine Speicherlösung für Modellrepräsentationen sowie ein Retrieval-Konzept