TUCAN: Publication & Interactive Demo Version Online-TUCAN is a canonical serialisation format that is independent of domain-specific concepts of structure and bonding. The atomic number is the only chemical feature that is used to derive the TUCAN format. Other than that, the format is solely based on the molecular topology. The serialisation procedure generates a canonical “tuple-style” output which is bidirectional, allowing […]
Workshop: Ontologies4Chem-The first Ontologies4Chem Workshop organised by NFDI4Chem took place on September 7th – 8th 2022 as an online event with over 50 international participants. The overarching aim of the workshop was to bring together experts from various ontology projects with domain/ontology experts, software developers and service providers from NFDI4Chem and other NFDI consortia related to […]
Projektmanager Nationales IT-Projekt (m/w/d)-Friedrich-Schiller-Universität Jena ist eine traditionsreiche und forschungsstarke Universität im Zentrum Deutschlands. Als Volluniversität verfügt sie über ein breites Fächerspektrum. Ihre Spitzen-forschung bündelt sie in den Profillinien Light – Life – Liberty. Sie ist eng vernetzt mit außeruniversi-tären Forschungseinrichtungen, forschenden Unternehmen und namhaften Kultureinrichtungen. Mit rund 18.000 Studierenden und mehr als 8.600 Beschäftigten prägt die Universität […]
Report from the InChI Technical Sessions in Cambridge, UK-Technical sessions were held in-person and virtually from June 17 to 19 for several of the extension projects for the InChI Standard. Topics covered included organometallics, extended stereochemistry and tautomers. Notably, the group agreed to maintain metal connectivity in further InChI developments which will solve many problems in the description of molecular inorganic compounds – […]
First Chemistry Paper Using RADAR4Chem-In the research article in the Journal of Computational Chemistry entitled “Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (part III)” Herres-Pawlis & Leonhardt et al. describe copper model complexes for the entatic state theoretically. They use […]
Guidelines for Sharing in Chemotion – Published in Chemistry-Methods-Sharing of data with the scientific community plays an important role in conducting FAIR and sustainable research. As an example, reporting experimental results (also negative ones) in a systematic, machine-readable way will enable automated data curation and machine learning processes in the near future. On the smallest scale, experimental data are shared within laboratories, working […]
Ontologies4Chem: The Landscape of Ontologies in Chemistry Published-Why are ontologies an essential building block not only for NFDI4Chem, but all NFDI? FAIR data is all about human AND machine-readable data. Ontologies are used to semantically describe data, information and knowledge in a domain. Terms, relationships, and logic described in an ontology enable us to semantically annotate and link data to create knowledge […]
Analytica Conference 2022 in Munich-From June 21 to 24, the world’s leading trade fair for laboratory technology, analysis, and biotechnology, the Analytica, took place in Munich. At the accompanying Analytica conference researchers, scientists, users, and manufacturers from around the world gave talks to promote the interconnection of science and industry. The programme distributed over three days and several sessions […]
Repositories in Profile – STRENDA DB-For chemists, it is crucial to know the advantages of different data repositories in order to find the best fit for their research data requirements. Here, we provide a brief overview of STRENDA DB as part of our series “repositories in profile”. STRENDA DB – Standards for Reporting Enzymology Data Basic information ❏ […]
TA-PM Retreat in Berlin-On May 23 and 24 , the FIZ Karlsruhe’s department for mathematics in Berlin hosted the first in person meeting of the NFDI4Chem TA-PMs (task area project managers). The meeting’s agenda featured a general training on OpenProject as well as discussions on various administrative topics. For those unfamiliar with the operative structure of NFDI4Chem, the […]
