PSDI and the Chemistry Data Landscape

Last updated on 2026-03-24 | Edit this page

Overview

Questions

  • 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?

Objectives

  • Describe what the Physical Sciences Data Infrastructure (PSDI) is and what it provides
  • Identify PSDI tools and resources relevant to your own work
  • Place PSDI in the context of the wider chemistry data ecosystem

What Is PSDI?

The Physical Sciences Data Infrastructure (PSDI) is a UK initiative funded by UKRI that supports researchers in chemistry, materials science, and related physical sciences to work with research data more effectively. Rather than building a single monolithic platform, PSDI focuses on connecting and strengthening the data ecosystem that already exists: repositories, standards, conversion tools, and training.

PSDI works alongside and complements other UK infrastructure, including institutional RDM services, the Carpentries training network, and the Diamond and ISIS large-scale facilities. Its tools and resources are freely available to all researchers regardless of their funder or institution.

PSDI Resources and Tools

Data Conversion Service

One of the most practical barriers to open, FAIR chemistry data is format conversion. Vendor instrument files (Bruker .fid, Agilent .d, Thermo .raw) need to become open formats (JCAMP-DX, mzML, CIF) for deposition, and this conversion is often technically difficult or lossy.

PSDI provides a Data Conversion Service that handles common chemistry format conversions and, importantly, assesses the quality of the conversion. It is available as a web application, a command-line tool, and a Python library, making it accessible at every level of technical confidence.

Data Revival

Legacy data – spectra recorded on instruments no longer in service, data stored in obsolete formats, or results captured only on paper – represents a large body of scientific knowledge that is increasingly inaccessible. PSDI’s Data Revival service uses AI-assisted tools to transform handwritten lab notes and legacy records into machine-readable data, making it possible to integrate historical datasets into modern workflows.

Resource Catalogue

PSDI maintains a curated catalogue of high-quality data sources relevant to physical scientists, both open and commercial. Rather than searching the web for relevant databases and repositories, the catalogue provides a vetted starting point.

Guidance and Training

PSDI publishes practical guidance for physical scientists on working with research data: tool documentation, worked examples, and best-practice recommendations. Much of this material is chemistry-specific and complements more generic RDM training resources like the ones covered in Part 1 of this workshop.

CaMML School

The Chemistry and Materials Machine Learning (CaMML) School is a PSDI-supported training programme for PhD students and early-career researchers, covering data-driven approaches to chemistry and materials research. If you are interested in machine learning applied to chemical data, this is a good next step.

PSDI Resources: resources.psdi.ac.uk PSDI on GitHub: github.com/PSDI-UK

The Wider Chemistry Data Landscape

PSDI does not operate in isolation. The chemistry data ecosystem is increasingly international and interconnected, with several major initiatives working towards compatible standards and infrastructure.

NFDI4Chem (Germany) maintains the Chemotion ecosystem and a detailed knowledge base for chemistry RDM. Its community standards for NMR, mass spectrometry, and synthetic chemistry are internationally recognised best practice regardless of where you work.

IUPAC coordinates digital chemistry standards through its Committee on Publications and Cheminformatics Data Standards (CPCDS), including InChI, SMILES, and the FAIRSpec standard for spectroscopic data. These standards form the language that connects instruments, notebooks, repositories, and publications.

Horizon Europe, the EU’s research funding framework, requires open data by default under the principle “as open as possible, as closed as necessary.” As collaborative projects with European partners become more common, understanding this framework is increasingly relevant for UK researchers.

The long-term vision is a connected ecosystem: data flows from an instrument into an ELN, is annotated with standard identifiers and metadata, exported in an open format, deposited in a domain-specific repository, assigned a DOI, and cited in a publication – with each step automated or assisted as far as possible. We are not fully there yet, but the infrastructure described in this workshop is moving steadily in that direction.

Key Points
  • PSDI provides practical tools and guidance for chemistry and physical sciences data management in the UK, including format conversion, legacy data digitisation, and training resources.
  • The chemistry data ecosystem is becoming more connected: PSDI, NFDI4Chem, and IUPAC are working towards compatible standards that connect instruments, notebooks, repositories, and publications.
  • You do not need to adopt everything at once – picking one or two concrete improvements and building from there is more sustainable than an overhaul.
  • re3data.org, the NFDI4Chem Knowledge Base, and PSDI Resources are all free starting points for further learning.