Summary and Schedule
Workshop overview
Good research data management (RDM) is essential for reproducible, impactful science, yet it is rarely taught as part of a chemistry degree. This workshop gives PhD students and postdocs working in chemistry the practical knowledge and skills to manage their research data effectively, from the first day of a project to long after publication.
Part 1 (Episodes 1–5) covers general research data management principles: planning, storing, organising, sharing, and licensing data, with reference to UK funder requirements and the FAIR principles.
Part 2 (Episodes 6–11) applies these principles to the specific challenges of chemistry research: reproducibility, electronic lab notebooks, metadata standards for spectroscopic data, chemistry-specific repositories, managing data from analytical techniques, and the UK Physical Sciences Data Infrastructure (PSDI).
Episode timings
| # | Episode | Teaching | Exercises | Total |
|---|---|---|---|---|
| 1 | Why Does Research Data Management Matter? | 10 min | 5 min | 15 min |
| 2 | Planning Your Data | 15 min | 10 min | 25 min |
| 3 | FAIR Data Principles | 10 min | 10 min | 20 min |
| 4 | Data Storage, Security, and Organisation | 10 min | 10 min | 20 min |
| 5 | Sharing, Preserving, and Licensing Your Data | 10 min | 10 min | 20 min |
| Break | 10–15 min | |||
| 6 | The Reproducibility Crisis in Chemistry | 10 min | 5 min | 15 min |
| 7 | Electronic Lab Notebooks for Chemists | 12 min | 3 min | 15 min |
| 8 | Metadata and Chemical Data Standards | 12 min | 8 min | 20 min |
| 9 | Chemistry Data Repositories and Databases | 12 min | 8 min | 20 min |
| 10 | Managing Data from Common Chemistry Techniques | 12 min | 8 min | 20 min |
| 11 | PSDI and the Chemistry Data Landscape | 10 min | 0 min | 10 min |
| Total (excl. break) | 123 min | 77 min | 200 min |
The workshop follows the hands-on, participatory style of The Carpentries, with short teaching episodes interspersed with practical challenges.
Prerequisites
No prior knowledge of research data management is required. The workshop is designed for a mixed audience from those encountering RDM concepts for the first time to those with some awareness who want to deepen their understanding.
Participants should:
- Have a laptop with a web browser and internet access
- Be working in (or about to start) a chemistry-related research project
| Setup Instructions | Download files required for the lesson | |
| Duration: 00h 00m | 1. Why Does Research Data Management Matter? |
What is research data and why should I care about managing it? What can go wrong if I don’t manage my data well? What is the reproducibility crisis and how does it relate to data management? |
| Duration: 00h 15m | 2. Planning Your Data: DMPs, Budgeting, and Funder Policies |
What is a Data Management Plan and do I need one? What does my funder require me to do with my data? How much does research data management cost, and can I claim it on a grant? |
| Duration: 00h 40m | 3. FAIR Data Principles |
What does FAIR data mean? Is FAIR the same as open? How do I know if my data is FAIR? |
| Duration: 01h 00m | 4. Data Storage, Security, and Organisation |
How should I name and organise my research files? How do I make sure my data is backed up and protected against loss? When is it appropriate to use cloud storage or portable devices? |
| Duration: 01h 20m | 5. Sharing, Preserving, and Licensing Your Data |
Why should I share my research data, and what are my options? How do I choose a repository and a licence? What is a data access statement and when do I need one? |
| Duration: 01h 40m | 6. The Reproducibility Crisis in Chemistry |
Why is reproducibility a particular challenge in chemistry? What kinds of detail are routinely missing from chemistry publications? What can I do to make my own work more reproducible? |
| Duration: 01h 55m | 7. Electronic Lab Notebooks for Chemists |
What does an electronic lab notebook do that a paper one
cannot? What should I look for in an ELN for chemistry research? How do I choose between the options available? |
| Duration: 02h 10m | 8. Metadata and Chemical Data Standards |
What is metadata and why does it matter in chemistry? What are the standard identifiers for chemical compounds? What information should I record alongside my analytical data? |
| Duration: 02h 30m | 9. Chemistry Data Repositories and Databases |
Where should I deposit chemistry data to make it findable and
reusable? What chemistry-specific repositories exist and what do they accept? What should I do when my paper includes several different types of data? |
| Duration: 02h 50m | 10. Managing Data from Common Chemistry Techniques |
What metadata should I record for each analytical technique I
use? How do I keep my raw data safe and well-organised across a multi-technique project? What changes when experiments are run at scale? |
| Duration: 03h 10m | 11. PSDI and the Chemistry Data Landscape |
What is PSDI and how can it help me manage chemistry data? How does the UK chemistry data infrastructure connect to international initiatives? Where can I go for further training and support in chemistry data management? |
| Duration: 03h 20m | Finish |
The actual schedule may vary slightly depending on the topics and exercises chosen by the instructor.
What You Need
To participate in this workshop you will need:
- A laptop with a web browser and internet access
- A text editor capable of opening plain text files (e.g. VS Code, Notepad++, TextEdit, or any editor you are comfortable with)
No specialist software is required. All exercises are self-contained within the episode materials and use only a web browser and text editor.
Accounts
For one of the exercises you will use the NCI/CADD Chemical Identifier Resolver, which is freely accessible and does not require an account.