NFDI4Chem Converter Service

The incorporation of cutting-edge analytical technologies into chemistry labs—alongside a broad spectrum of existing instruments—has led to a proliferation of data formats, as each vendor employs its own proprietary standards. This lack of uniformity poses significant challenges to interoperability and can hinder data reuse, particularly when raw data is locked within vendor-specific software. To address these complexities, a converter service based on the Common Workflow Language (CWL) [1] has been developed, enabling the systematic and reliable transformation of data formats into standardized representations. By leveraging CWL, the service benefits from enhanced flexibility, portability, scalability and reproducibility, ensuring robust and adaptable workflows. The converter service supports the deployment of modular, chemistry-specific data converters within a unified framework, offering users an intuitive and efficient platform for data conversion, validation, and adherence to open standards [2]. The NFDI4Chem Converter Service, implemented using Flask and adhering to the OpenAPI specification, offers a RESTful API to facilitate seamless integration with NFDI4Chem services [3]. The service is designed for simple deployment, packaged as a Docker image and complemented by a Helm chart to enable efficient integration within Kubernetes environments. Currently, a converter for mass spectrometry data is available, distributed as a Docker image accompanied by Helm charts to facilitate deployment. Future developments aim to extend support to additional data formats. Both the Converter Service and the associated converter are openly accessible on GitHub under a permissive license, with Docker images provided via Docker Hub to streamline usage. The NFDI4Chem Converter Service also incorporates a CI/CD pipeline, enabling automated generation of conversion and validation summary reports, thereby fostering transparency and community-driven collaboration. Additionally, a separate web-based GUI [4] has been developed to test the conversion process, leveraging the REST API for seamless integration. In alignment with the NFDI4Chem vision and recognizing additional needs later, future plans include extracting metadata from the converted files and mapping it with the schema from Minimum Information for Chemical Investigation (MIChI) standard [5]. This will enhance the quality of data deposited in various repositories and contribute significantly to making the data FAIRer [6, 7 ,8].