Welcome¶
Welcome to the documentation for the CCP-NC Database, an online repository for computational solid-state NMR data developed by the Collaborative Computational Project for NMR Crystallography (CCP-NC).
The database provides a central platform for researchers to discover, explore, share and reuse computational NMR datasets together with their associated structures, metadata and scientific provenance.
The database originated with the purpose of storing the interoperable magres files as a common standard for exchanging first-principles solid-state NMR calculations, the long-term vision is to support computational NMR data more broadly across electronic structure codes, data models and emerging community workflows.
This documentation explains how to use the CCP-NC database, perform searches, browse datasets, upload new records and understand the information contained within individual database entries.
What is the CCP-NC Database?¶
The CCP-NC Database is designed to preserve and disseminate computational solid-state NMR data generated by the research community.
It aims to make published computational results easier to discover, reproduce and reuse by combining structural information, computational metadata, calculated NMR parameters and publication information within a single searchable resource.
Beyond acting as a repository, the database supports the wider goals of FAIR scientific data by encouraging datasets that are:
- Findable through rich searchable metadata.
- Accessible through a modern web interface.
- Interoperable through standardised data models and exchange formats.
- Reusable through comprehensive provenance and associated publication metadata.
As the project continues to evolve, the database will support an expanding range of computational NMR workflows while maintaining compatibility with established community standards.
Who is it for?¶
The database has been developed primarily for the computational solid-state NMR community supported by CCP-NC.
CCP-NC supports a multidisciplinary community of NMR spectroscopists, crystallographers, materials modellers and application scientists by developing and integrating software across the area of NMR crystallography.
The database is intended for:
- NMR spectroscopists, crystallographers and materials scientists discovering and comparing computational NMR results across different materials and chemical systems.
- Authors depositing computational datasets associated with published or ongoing scientific research.
- Researchers reusing computational NMR data for benchmarking, data analysis and emerging machine-learning applications.
Whether you wish to locate a single published calculation or explore trends across hundreds of datasets, the CCP-NC Database provides a consistent environment for data discovery, sharing and reuse.
Key Capabilities¶
The CCP-NC database currently enables users to:
- Search computational NMR datasets using material composition, computational metadata and site-resolved NMR parameters.
- Browse datasets organised by publication and explore the individual calculations associated with each dataset.
- View crystal structures, computational metadata, calculated NMR parameters and scientific provenance.
- Upload computational NMR datasets together with associated metadata.
- Link database records with external crystallographic databases and scientific publications.
Additional functionality will continue to be introduced as the database evolves towards future production releases.
Staging versus Production¶
This documentation describes the staging deployment of the CCP-NC Database.
The staging environment is used for community testing, feature evaluation and user feedback before changes are incorporated into the public production service.
As a result:
- Some functionality is experimental or under active development.
- Authentication differs from the future production service.
- Screenshots and interface elements may evolve as new features are introduced.
- Documentation will continue to be updated alongside the platform.
Where behaviour differs significantly between the staging and production deployments, these differences are highlighted throughout the documentation.
Using this Documentation¶
This documentation is organised according to the typical workflow followed by most users.
Whether you are exploring published datasets, depositing new calculations or learning how the database is organised, each section focuses on a specific stage of interacting with the CCP-NC Database.
The guide begins with platform access and authentication before progressing through searching, browsing individual results, uploading your own data, and organising records into datasets.
Quick Start¶
Can I search without logging in?¶
Yes.
The search interface is publicly accessible, allowing visitors to browse and search the database without creating an account.
Authentication is only required for operations that modify database content, such as uploading datasets or editing metadata.
How do I log in?¶
The staging deployment currently supports two authentication methods:
- ORCID Sandbox authentication for users with a registered ORCID Sandbox account. This is the recommended access method.
- Email login for users whose accounts have been created by a database administrator.
Because this is a staging deployment, authentication uses the ORCID Sandbox service rather than production ORCID accounts.
Detailed instructions are provided in Getting Started → Authentication.
Where do I start?¶
If you are new to the database, we recommend the following order:
- Learn how to access the platform.
- Explore the search interface and become familiar with the available filters.
- View individual records to understand the available metadata and computational information.
- If you'd like to learn about contributing data, continue to the Uploading documentation.
- Browse complete datasets associated with published research.
Explore the Documentation¶
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Getting Started
Learn how to access the platform, authenticate your account and navigate the CCP-NC Database.
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Searching
Discover computational NMR datasets using filter panels, the global search bar and periodic-table-based searching.
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Viewing Results
Understand individual database records, computational metadata, calculated NMR parameters and scientific provenance.
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Uploading
Prepare, upload and manage computational NMR datasets together with their associated metadata.
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Datasets
Browse collections of related computational results grouped by publication or dataset.
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FAQ
Answers to frequently asked questions, common issues and troubleshooting guidance.