Eclipse: A Python package for alignment of two or more nontargeted LC-MS metabolomics datasets
Daniel S. HitchcockiD, Jesse KrejciiD, Chloe E Sturgeon, Courtney DennisiD, Sarah Jeanfavre, Julián Ávila-PachecoiD, Clary B. ClishiD
Abstract
Nontargeted LC-MS metabolomics datasets contain a wealth of information but present many challenges during analysis and processing. Often, two or more independently processed datasets must be aligned to form a complete dataset, but no available software meets our needs. For this, we have created an open-source Python package called Eclipse. Eclipse uses a novel graph-based subalignment approach to handle complex matching scenarios that arise from n>2 datasets. Eclipse is open source (https://github.com/broadinstitute/bmxp) and can be installed via "pip install bmxp".
02 /Specification & Classification
Click any tag to browse matching papers- Citations
- 7
- Assay
- Research Focus
- Approach
Reproducibility ledger
Nobody has reported trying to reproduce this paper yet. Did you replicate an experiment or run the code? Your report saves the next lab a week.
Sign in to file a reproducibility report.
Related papers
- Alignment of LC-MS Profiles by Neighbor-wise Compound-specific Graphical Time Warping with Misalignment Detection
Chiung-Ting Wu, Yizhi Wang, … Guoqiang Yu·BioinformaticsPeer-reviewed·Jan 15, 2020
- A novel paradigm for optimal mass feature peak picking in large scale LC-MS datasets using the isopair: isoLock, autoCredential and anovAlign
Allen Hubbard, Louis Connelly, … Ivan R. Baxter·bioRxiv·Dec 5, 2021
- Incorporating in-source fragment information improves metabolite identification accuracy in untargeted LC-MS datasets
Phillip Seitzer, Brian C. Searle·Journal of Proteome ResearchPeer-reviewed·Oct 8, 2018
- HDP-Align: Hierarchical Dirichlet Process Clustering for Multiple Peak Alignment of Liquid Chromatography Mass Spectrometry Data.
Joe Wandy, Rónán Daly, Simon Rogers·bioRxiv·Sep 13, 2016
- Comprehensive LC-MS/MS Data Acquisition in Metabolomics via Maximum Bipartite Matching
Ross McBride, Stefan K. Weidt, … Kevin Bryson·bioRxiv·Feb 22, 2025
- SmartPeak automates targeted and quantitative metabolomics data processing
Svetlana Kutuzova, Pasquale Colaianni, … Douglas McCloskey·Analytical ChemistryPeer-reviewed·Dec 3, 2020