The GEOROC database is a leading, open-access source of geochemical and isotopic datasets that provides access to curated compilations of igneous and metamorphic rock and mineral compositions from >20,600 publications. It is a data resource that supports and facilitates hundreds of new research publications each year across multiple geoscientific and related disciplines.This presentation is to “advertise” to the geochemical community this data product and our ongoing efforts to improve the service by providing FAIR (findable, accessible, interoperable and reusable) geochemical data. We will also describe some recently published research where authors were using large geochemical data compilations such as GEOROC and PetDB for innovative approaches in digital geochemistry.To further support such research also in the future, the Digital Geochemical Data Infrastructure (DIGIS) initiative is developing a new IT and data infrastructure for GEOROC 2.0 to enable modern solutions to data submission, discovery and access. GEOROC data compilations are made accessible via a web search interface and an API. In addition, DIGIS maintains a direct data pipeline between the data compiled in GEOROC and the EarthChem Portal. Hence, GEOROC represents one of six different geochemical databases that can be queried and accessed synchronously within the EarthChem Portal. The DIGIS infrastructure further partners with GFZ Data Services, a domain repository for geosciences data, hosted at GFZ, offering data publication services with assigned digital object identifiers (DOI). Individual researchers can directly submit their geochemical datasets to the repository (using the EarthChem Data Templates) where they are archived for the long term. Regular thematic snapshots of the GEOROC synthesis database are archived in the GRO.data repository of the University of Göttingen.Part of this cooperation is the development of standardised vocabularies and data reporting to enhance interoperability of geo- and cosmochemical data systems. Harmonized data entry for the GEOROC, PetDB and Astromat synthesis databases will avoid duplication and ensure consistent data and metadata. With these efforts, and as a participant of the OneGeochemistry(1,2) initiative, DIGIS is working towards the goal of globally harmonised geochemical data to enable interdisciplinary, data-driven research. ReferencesKlöcking, M. et al. (2023). Community recommendations for geochemical data, services and analytical capabilities in the 21st century. In Geochimica et Cosmochimica Acta (Vol. 351, pp. 192–205).Prent, A. et al. (2023) Innovating and Networking Global Geochemical Data Resources Through OneGeochemistry. Elements 19, Issue 3, pp. 136–137.

The GEOROC database is a leading, open-access source of geochemical and isotopic datasets of igneous and metamorphic rocks and minerals. It was established 24 years ago and currently provides access to curated compilations of rock and mineral compositions from >20,600 publications (>32 million single data values). The Digital Geochemical Data Infrastructure (DIGIS) initiative for GEOROC 2.0 is now building a connected platform capable of supporting the diverse demands of digital, data-based geochemical research: including modern solutions to data submission, discovery and access.One of the challenges for maintaining a high quality, up-to-date database such as GEOROC is consistent data entry. Historically, data were compiled manually from the academic literature by trained curators. This manual data entry process is slow, resource-intensive and prone to errors. Exacerbated by the lack of best-practices or standards for analytical geochemical data reporting, the quality and completeness of data and metadata compiled in this way are highly variable. A possible solution to this challenge is offered by domain-specific repositories: in part driven by demands of some funders and publishers to make all research data publicly available, data producers increasingly publish their research datasets, affording repositories a unique opportunity to impose consistent standards and quality. Following these developments, DIGIS established a domain repository with DOI minting capabilities in 2021 to support independent data submission by authors. In principle, these data submissions may comprise new analytical results as well as compilations of previously published data (“expert datasets”). DIGIS also uses its repository for versioning of the GEOROC data compilations and to provide distinct, citable objects to the researchers that use GEOROC compilations for their work (so-called “precompiled files”, a collection of pre-formatted results of the most popular search queries to the GEOROC database are regularly updated and re-published). However, whilst all data submissions by authors are required to fulfill the scope of the GEOROC database, new analytical data need to meet additional quality requirements: the repository enforces a strict template to ensure consistent reporting of all relevant sample and method/analysis metadata. These templates can then be automatically harvested from the repository directly into the GEOROC database, with the added guarantee that new data entries are a) approved by the owners of the datasets, and b) follow a consistent data reporting and quality standard.To encourage user uptake of both the repository and the compilations available in the GEOROC database, DIGIS is working closely with IEDA2 and EarthChem towards developing a common infrastructure for geochemical data. One goal of this collaboration is a single repository submission platform that asserts the same requirements for data and metadata quality of submitted datasets. In addition, DIGIS has also partnered with GFZ Data Services as their trusted domain repository. Finally, through the OneGeochemistry initiative, all three partners are working towards global community-endorsed best practices for geochemical data publication. Ultimately, these efforts will facilitate greater interoperability between globally distributed geochemical data systems, enabling more user-friendly delivery of data publication and compilation services to the research community.

Geochemical data are fundamental to understanding many planetary and environmental processes – yet in the absence of a community-endorsed data culture that adheres to common data standards, the geochemical data landscape is highly fragmented. The GEOROC and PetDB databases are leading, open-access resources for geochemical and isotopic rock and mineral data that have collaborated for nearly 25 years to provide researchers with access to large volumes of curated and harmonized data collections. PetDB is a global synthesis of published chemical, isotopic and mineralogical data for rocks, minerals and melt inclusions with a focus on data for igneous and metamorphic rocks from the ocean floor, ophiolites, xenolith samples from the Earth's mantle and lower crust and tephra, operated by the EarthChem data facility. Its counterpart, GEOROC hosts a collection of published analyses of volcanic and plutonic rocks, minerals and mantle xenoliths, predominantly derived from ocean islands and continental settings. These curated, domain-specific databases are increasingly valuable to data-driven and interdisciplinary research and form the basis of hundreds of new research articles each year across numerous earth data disciplines. Over the last two decades, both GEOROC and EarthChem have invested great efforts into operating data infrastructures for findable, accessible, interoperable and reusable data, while working together to develop and maintain the EarthChem Portal (ECP) as a global open data service to the geochemical, petrological, mineralogical and related communities. The ECP provides a single point of access to >30 million analytical values for >1 million samples, aggregated from independently operated databases (PetDB, NAVDAT, GEOROC, USGS, MetPetDB, DARWIN). Yet one crucial element of FAIR data is still largely missing: interoperability across different data systems, that allows data in separately curated databases, such as GEOROC and PetDB, to be integrated into comprehensive, global geochemical datasets. Both EarthChem and GEOROC have recently embarked on major new developments and upgrades to their systems to improve the interoperability of their data systems. The new Digital Geochemical Data Infrastructure (DIGIS) initiative for GEOROC 2.0 aims to develop a connected platform to meet future challenges of digital data-based research and provide advanced services to the community. EarthChem has been developing an API-driven architecture to align with growing demands for machine-readable, Analysis Ready Data (ARD). This has presented an opportunity to make the two data infrastructures more interoperable and complementary. EarthChem and DIGIS have committed to cooperation on system architecture design, data models, data curation, methodologies, best practices and standards for geochemistry. This cooperation will include: (a) joint research projects; (b) optimized coordination and alignment of technologies, procedures and community engagement; and (c) exchange of personnel, data, technology and information. The EarthChem-DIGIS collaboration integrates with the international OneGeochemistry initiative to create a global geochemical data network that facilitates and promotes discovery and access of geochemical data through coordination and collaboration among international geochemical data providers, in close dialogue with the scientific community and with journal publishers.

DIGIS and GEOROC 2.0: A Project towards Open Geochemical Data MARTHE KLÖCKING1,2, BÄRBEL SARBAS3, WOLFRAM HORSTMANN4, STEFAN MÖLLER5, JENS NIESCHULZE6, CAROLINE SPORLEDER7, MATTHIAS WILLBOLD5 AND GERHARD WÖRNER8 1Georg-August-Universität 2Australian National University 3Max-Planck Institute for Chemistry 4Göttingen State and University Library 5GZG Göttingen University 6eResearch Alliance, Göttingen University 7Institute of Computer Science & Göttingen Centre for Digital Humanities 8University of Göttingen Presenting Author: marthe.kloecking@cantab.net

Application of geothermobarometry based on equilibrium exchange of chemical components between two mineral phases in natural samples frequently leads to the dilemma of either: (1) relying on relatively few measurements where there is a high likelihood of equilibrium, or (2) using many analysis pairs, where a significant proportion may not be useful and must be filtered out. The second approach leads to the challenges of (1) evaluation of equilibrium for large numbers of analysis pairs, (2) finding patterns in the dataset where multiple populations exist, and (3) visualizing relationships between calculated temperatures and compositional and textural parameters. Given the limitations of currently-used thermobarometry spreadsheets, we redesign them in a way that eliminates tedium by automating data importing, quality control and calculations, while making all results visible in a single view. Rather than using a traditional spreadsheet layout, we array the calculations in a grid. Each color-coded grid node contains the calculated temperature result corresponding to the intersection of two analyses given in the corresponding column and row. We provide Microsoft Excel templates for some commonly-used thermometers, that can be modified for use with any geothermometer or geobarometer involving two phases. Conditional formatting and ability to sort according to any chosen parameter simplifies pattern recognition, while tests for equilibrium can be incorporated into grid calculations. A case study of rhyodacite domes at Parinacota volcano, Chile, indicates a single population of Fe–Ti oxide temperatures, despite Mg–Mn compositional variability. Crystal zoning and differing thermal histories are, however, evident as a bimodal population of plagioclase-amphibole temperatures. Our approach aids in identification of suspect analyses and xenocrysts and visualization of links between temperature and phase composition. This facilitates interpretation of whether heat transfer was accompanied by bulk mass transfer, and to what degree diffusion has homogenized calculated temperature results in hybrid magmas.

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