Video Tutorials¶
These short demonstrations provide a practical guide to accessing, searching, inspecting, downloading and contributing calculations in the CCP-NC Database. You can watch the complete series in order for a full introduction, or jump straight to an individual tutorial when you need help with a specific task.
Welcome and access¶
Welcome to the CCP-NC Database¶
Introduction, public access and ORCID login
An introduction to the CCP-NC Database and its role as a FAIR computational NMR crystallography data resource. This tutorial explains public access, opening the CCP-NC NMR App, signing in through ORCID and confirming account information during the first login.
The tutorials are grouped into the following themes:
| Theme | Purpose | Videos |
|---|---|---|
| 1. Welcome and access | Introduction, public access and authentication | Video 1 |
| 2. Searching the database — Findability | Finding relevant calculations using material, calculation and NMR information | Videos 2a–2c |
| 3. Inspecting and assessing calculations — Provenance and reusability | Examining results, metadata, provenance and files before reuse | Videos 3a–3b |
| 4. Working with datasets — Collection-level reuse | Discovering and downloading related collections of calculations | Video 4 |
| 5. Contributing data — FAIR upload practices | Preparing, describing and publishing calculations | Videos 5a–5c |
Searching the database¶
Finding Records by Material Name, Formula or Elements¶
Learn how to find CCP-NC Database records using material names, chemical formulae, specific elements and the number of constituent elements. This tutorial demonstrates the periodic table, search bar and filter menu, including equality and partial-name searches.
Filtering by Calculation Metadata and Data Licence¶
Learn how to filter CCP-NC Database records using calculation and publication metadata, including the DFT program, program version, exchange-correlation functional, DOI and data licence. This tutorial also demonstrates equality search, autocomplete and combining multiple filters.
Searching by Site-Resolved NMR Parameters¶
Learn how to search CCP-NC Database records using site-resolved magnetic shielding and electric field gradient values. This tutorial demonstrates element selection, numerical ranges, histograms and combining NMR parameter searches with other scientific metadata.
Inspecting and assessing calculations¶
Exploring a Calculation's Overview and Files¶
Learn how to inspect the Overview and Files pages of a CCP-NC Database record. This tutorial covers material information, the interactive crystal-structure viewer and the distinction between original uploaded files and processed structured data.
Inspecting NMR Results and Provenance¶
Learn how to inspect calculated NMR results and provenance information through the Data page of a CCP-NC Database record. This tutorial covers site-resolved magnetic shielding and electric field gradient results, computational methods, program and functional information, and briefly introduces the processing logs.
Working with datasets¶
Finding, Inspecting and Downloading Datasets¶
Learn how to find and inspect datasets containing related CCP-NC Database records. This tutorial demonstrates searching by dataset name, filtering records within a dataset, opening individual calculations and downloading multiple records for downstream reuse.
Contributing data¶
Careful file preparation, descriptive metadata, dataset assignment and provenance information help make deposited calculations findable, accessible, interoperable and reusable.
Preparing Files and Metadata for Bulk Upload¶
Learn how to prepare a calculation collection for bulk upload to the CCP-NC Database. This tutorial covers organising MAGRES files, creating metadata_info.csv, matching filenames and supplying metadata that makes deposited calculations findable and reusable.
Bulk Upload, Dataset Assignment and Publication¶
Learn how to upload and publish a prepared collection of calculations in the CCP-NC Database. This tutorial covers archive processing, checking generated entries, creating or assigning a dataset, reviewing metadata, selecting an embargo and completing the publication workflow.
Uploading and Describing a Single Calculation¶
Learn how to upload a single MAGRES file to the CCP-NC Database. This tutorial demonstrates creating an upload, monitoring processing, inspecting the generated entry and adding calculation information through the ELN metadata interface.