#36 · Metabolomics

Open-source tools turn lipidomics, MS/MS, and MRS spectra into interpretable outputs

The three preprints share a software-design thread: each converts high-dimensional measurements into structured, interpretable outputs through an open, accessible tool. LipidOne 2.3 adds a Functional Lipid Analysis module that computes 42 index-based functional readouts from lipidomics data, with visualization and statistical support. A second preprint presents an open-source web app and Python package for reference data-driven analysis of GNPS molecular networking outputs in untargeted MS/MS metabolomics. The third is an interactive visual analysis system for MRS spectra that integrates filtering, quality measurement, and comparative summaries. The MRS system addresses a different measurement modality than the two mass spectrometry-based tools, so the common element is software packaging rather than analytical chemistry. What is new is the delivery of index-based functional readouts and reference-driven analysis as open tools that move raw profiles toward biological interpretation.