Standards & interoperability

Making mass-spectrometry data FAIR and AI-ready

Data that cannot be exchanged cannot be reused. We contribute to the community standards that give small-molecule mass spectrometry a shared language — for reporting results, naming lipids, and measuring data quality — primarily through the HUPO Proteomics Standards Initiative (HUPO-PSI).

mzTab-M reporting format

A single, well-specified tab-separated format for sharing quantitative metabolomics and lipidomics results between tools and repositories.

Metadata, summary and feature/evidence sections capture an experiment end-to-end.
Co-developed by the Proteomics and Metabolomics Standards Initiatives.
A direct import format for downstream tools such as LipidSpace.
mzQC quality control

A format for capturing quality-control metrics for mass-spectrometry runs and whole datasets, so quality can be tracked and compared.

Standardized metrics make QC reproducible and machine-readable.
Supports both per-run and per-dataset reporting.
Developed within the HUPO-PSI quality-control working group.
Lipid shorthand nomenclature

The community shorthand nomenclature for lipids, implemented as a formal grammar in Goslin so names normalize to one canonical form.

Hierarchical levels from sum-composition species to structure-defined.
Parsing of systematic IUPAC-IUB fatty-acyl names.
Consistent output across C++, Python, Java and R.
HUPO-PSI · AI interoperability

Cross-cutting work to make MS data formats and vocabularies interoperable and ready for machine-learning and AI applications.

Controlled vocabularies give unambiguous meaning to data fields.
Extends established standards toward small molecules.
Aims at FAIR, AI-ready small-molecule mass spectrometry.
HUPO Proteomics Standards Initiative

An open community, twenty years on

PSI maintains the data formats and controlled vocabularies the field depends on. We contribute to extending this work toward small molecules, quality control, and AI-readiness.

psidev.info ↗
Publications
Read the papers behind these standards →