Comparison & QC

LipidSpace — exploration, reanalysis and QC of large studies

Kopczynski D, Hoffmann N, Troppmair N, … Ahrends R

Analytical Chemistry · 2023 doi: 10.1021/acs.analchem.3c02449 ↗ lifs-tools.org/lipidspace ↗

The idea

Comparing thousands of distinct lipidomes is hard. LipidSpace builds a structural space from the lipids themselves, then uses it to measure how similar two lipidomes are — turning a pile of tables into an interpretable map of an experiment.

Key concepts

Graph-based comparison of lipid structures yields a structural space model.

Lipidome similarity is computed from distances within that space.

Machine-learning selects lipid subsets that explain study variables such as health condition.

What we found

Enables rapid (re)analysis and quality control across large-scale studies.

Identifies the lipids that shape each lipidome.

Reads Goslin-normalized names and imports mzTab-M; GUI with tutorials and PDF export.