Chemotion

Chemotion provides a repository for chemistry research data to store, curate, publish, and enable reuse of domain-specific machine-readable chemical information.

Key Features:

• Repository and hosting: A repository hosted at the Karlsruhe Institute of Technology (KIT) for storage of chemistry research data.
• Machine-readable formats: Conserves domain-specific information in machine-readable formats for computational use.
• Data collection and preparation: Enables collection, preparation, and reuse of chemical research data using discipline-specific methods and tools.
• Automated curation: Incorporates automated procedures for curation of selected analytical data.
• Publication and citation support: Provides functions to publish datasets and supports automated Digital Object Identifier (DOI) generation.
• PubChem comparison: Allows comparison of submissions with existing instances in PubChem for consistency checking.
• Peer review and embargo workflows: Implements workflows for peer reviewing submissions with embargo settings to control timing of data release.

Scientific Applications:

• Data archiving: Long-term storage and preservation of chemistry research datasets in a domain-specific repository.
• Computational data reuse: Enables reuse of machine-readable chemical information for downstream computational analyses.
• Analytical data curation: Automated curation of analytical datasets to maintain data quality and accuracy.
• Data publication and citation: Publication of datasets with DOI assignment to support citation and traceability.
• Data validation: Cross-referencing submissions with PubChem to ensure consistency and reliability of chemical records.
• Controlled dissemination: Managed release of data through peer-review workflows and embargo controls.

Methodology:

Uses machine-readable storage, automated procedures for curation of selected analytical data, automated DOI generation, comparison of submissions with PubChem, and peer-review workflows with embargo settings.