SIRIUS (software)
SIRIUS is a free, open-source Java program developed for the identification of unknown metabolites from mass spectrometry data. It utilizes fragmentation trees and molecular formula prediction based on isotopic patterns and chemical rules to propose potential chemical structures.
SIRIUS is primarily used in metabolomics and related fields to assist researchers in identifying novel compounds and understanding metabolic pathways. It is particularly useful for analyzing complex datasets generated by high-resolution mass spectrometers.
The software is designed to be integrated with other bioinformatics tools and databases, facilitating a comprehensive approach to metabolite identification. SIRIUS supports various mass spectrometry data formats and can be customized to specific research needs.
Key features of SIRIUS include:
- Fragmentation Tree Computation: SIRIUS constructs fragmentation trees to represent the breakdown of a molecule during tandem mass spectrometry.
- Molecular Formula Prediction: It predicts molecular formulas based on accurate mass measurements and isotope patterns.
- Structure Elucidation: The software proposes potential chemical structures based on the fragmentation trees and molecular formula predictions.
- Database Search: SIRIUS can search through chemical databases to identify known compounds that match the predicted structures.
- Scoring and Ranking: It scores and ranks the proposed structures based on various criteria, such as fragmentation tree consistency and database matches.
- Compound Class Prediction: SIRIUS can predict the chemical class of the unknown compound.
SIRIUS is actively maintained and updated by a team of developers, incorporating new algorithms and features to improve its accuracy and performance.