Eclipse: a Python package for alignment of two or more nontargeted LC-MS metabolomics datasets.
Where this comes from
- Record sourced from PubMed, PMID 40347466.
- Also identified by DOI 10.1093/bioinformatics/btaf290 and PMC identifier 12202030.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
Nontargeted LC-MS (liquid chromatography-tandem mass spectrometry) 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 existing software does not fully meet our needs. For this, we have created an open-source Python package called Eclipse. Eclipse uses a novel graph-based 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."
Medical subject headings
- Metabolomics
- Software
- Tandem Mass Spectrometry