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Type: Article × Subject: ontology ×

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    Toward a Li-Ion Battery Ontology Covering Production and Material Structure
    (Weinheim [u.a.] : Wiley-VCH, 2022) Mutz, Marcel; Perovic, Milena; Gümbel, Philip; Steinbauer, Veit; Taranovskyy, Andriy; Li, Yunjie; Beran, Lisa; Käfer, Tobias; Dröder, Klaus; Knoblauch, Volker; Kwade, Arno; Presser, Volker; Werth, Dirk; Kraus, Tobias
    An ontology for the structured storage, retrieval, and analysis of data on lithium-ion battery materials and electrode-to-cell production is presented. It provides a logical structure that is mapped onto a digital architecture and used to visualize, correlate, and make predictions in battery production, research, and development. Materials and processes are specified using a predetermined terminology; a chain of unit processes (steps) connects raw materials and products (items) of battery cell production. The ontology enables the attachment of analytical methods (characterization methods) to items. Workshops and interviews with experts in battery materials and production processes are conducted to ensure that the structure is conformable both for industrial-scale and laboratory-scale data generation and implementation. Raw materials and intermediate products are identified and defined for all steps to the final battery cell. Steps and items are defined based on current standard materials and process chains using terms that are in common use. Alternative structures and the connection of the ontology to other existing ontologies are discussed. The contribution provides a pragmatic, accessible way to unify the storage of materials-oriented lithium-ion battery production data. It aids the linkage of such data with domain knowledge and the automation of data analysis in production and research.
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    Text-to-Ontology Mapping via Natural Language Processing with Application to Search for Relevant Ontologies in Catalysis †
    (Basel : MDPI, 2023) Korel, Lukáš; Yorsh, Uladzislau; Behr, Alexander S.; Kockmann, Norbert; Holeňa, Martin
    The paper presents a machine-learning based approach to text-to-ontology mapping. We explore a possibility of matching texts to the relevant ontologies using a combination of artificial neural networks and classifiers. Ontologies are formal specifications of the shared conceptualizations of application domains. While describing the same domain, different ontologies might be created by different domain experts. To enhance the reasoning and data handling of concepts in scientific papers, finding the best fitting ontology regarding description of the concepts contained in a text corpus. The approach presented in this work attempts to solve this by selection of a representative text paragraph from a set of scientific papers, which are used as data set. Then, using a pre-trained and fine-tuned Transformer, the paragraph is embedded into a vector space. Finally, the embedded vector becomes classified with respect to its relevance regarding a selected target ontology. To construct representative embeddings, we experiment with different training pipelines for natural language processing models. Those embeddings in turn are later used in the task of matching text to ontology. Finally, the result is assessed by compressing and visualizing the latent space and exploring the mappings between text fragments from a database and the set of chosen ontologies. To confirm the differences in behavior of the proposed ontology mapper models, we test five statistical hypotheses about their relative performance on ontology classification. To categorize the output from the Transformer, different classifiers are considered. These classifiers are, in detail, the Support Vector Machine (SVM), k-Nearest Neighbor, Gaussian Process, Random Forest, and Multilayer Perceptron. Application of these classifiers in a domain of scientific texts concerning catalysis research and respective ontologies, the suitability of the classifiers is evaluated, where the best result was achieved by the SVM classifier.
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    Ontologies4Chem: The landscape of ontologies in chemistry
    (Berlin : de Gruyter, 2022) Strömert, Philip; Hunold, Johannes; Castro, André; Neumann, Steffen; Koepler, Oliver
    For a long time, databases such as CAS, Reaxys, PubChem or ChemSpider mostly rely on unique numerical identifiers or chemical structure identifiers like InChI, SMILES or others to link data across heterogeneous data sources. The retrospective processing of information and fragmented data from text publications to maintain these databases is a cumbersome process. Ontologies are a holistic approach to semantically describe data, information and knowledge of a domain. They provide terms, relations and logic to semantically annotate and link data building knowledge graphs. The application of standard taxonomies and vocabularies from the very beginning of data generation and along research workflows in electronic lab notebooks (ELNs), software tools, and their final publication in data repositories create FAIR data straightforwardly. Thus a proper semantic description of an investigation and the why, how, where, when, and by whom data was produced in conjunction with the description and representation of research data is a natural outcome in contrast to the retrospective processing of research publications as we know it. In this work we provide an overview of ontologies in chemistry suitable to represent concepts of research and research data. These ontologies are evaluated against several criteria derived from the FAIR data principles and their possible application in the digitisation of research data management workflows.