Metabonaut v1.5.0 🧑‍🚀

Welcome to the latest release of Metabonaut! This version expands the annotation toolkit with two new vignettes — one for working with public mass spectral libraries and one for advanced feature annotation using SIRIUS — bringing the total to eight comprehensive workflows for untargeted metabolomics analysis.

🚀 What's New in v1.5.0?

🧪 New Vignettes & Workflow Enhancements

• Using and Creating Metabolomics Data Annotation Resources : A new vignette demonstrating how to build and use custom annotation databases in R, including downloading data from GNPS and MassBank libraries.
• Advanced Feature Annotation using RuSirius : A pre-computed vignette showcasing the RuSirius package for SIRIUS-powered prediction, including formula identification, structure database search, and de novo structure generation via MSNovelist for low-confidence database matches.

⚙️ Technical Updates & Stability

• Website Reorganization : Vignettes have been restructured into clearer thematic sections (End-to-End Workflow, Data Preprocessing, Annotation, and Other) for easier navigation.

📚 Updated Vignette Overview

1. Complete End-to-End LC-MS/MS Analysis : From raw data preprocessing to statistical analysis and final metabolite annotation.
2. Dataset Investigation : Critical first steps to examine your data and prevent downstream troubleshooting.
3. QC & Feature Selection (using notame) : Robust normalization, quality control, and feature selection for clean, analysis-ready data.
4. Large Scale Processing (using xcms) : Practical guide to handling >4,000 files on standard hardware.
5. Using and Creating Annotation Resources ⭐ New : Build and integrate custom annotation databases from GNPS and MassBank.
6. LC-MS/MS Data Annotation (R & Python) : Leveraging the SpectriPy package to combine Python and R MS libraries for comprehensive annotation.
7. Advanced Feature Annotation using RuSirius ⭐ New : SIRIUS-powered annotation including de novo structure generation.
8. Seamless Alignment : Integrating new datasets with existing preprocessed data using a flexible alignment algorithm.

🤝 Community & Contributions

A huge thank you to all contributors for this release!

Full Changelog: [v1.4.0...v1.5.0](https://github.com/rformassspectrometry/Metabonaut/compare/v1.4.0...v1.5.0)

Acknowledgment

Funded by the European Union under the HORIZON-MSCA-2021 project 101073062: HUMAN — Harmonising and Unifying Blood Metabolic Analysis Networks.